Highlights of Chemical Physics (DCP) Talks @ APS 2023 March Meeting
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TABLE 1: Highlights of Chemical Physics (DCP) Talks @ APS 2023 March Meeting
| Paper | Author(s) | |
|---|---|---|
| 1 | A Non-equilibrium Thermodynamic Route for Control: From Activity Patterns in Cytoskeletal Networks to Memory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our work demonstrates how a thermodynamic quantity can be used to renormalize effective interactions, which in turn can tune structure in a predictable manner, suggesting a thermodynamic principle for the control of cytoskeletal structure and dynamics. |
Suriyanarayanan Vaikuntanathan; |
| 2 | Steady-like Topology of The Hydrogen Bond Network in Supercooled Water Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We investigate the link between topology of the hydrogen bond network (HBN) and large-scale density fluctuations in water from ambient conditions to the glassy state. |
Fausto Martelli; |
| 3 | Revealing The Flexibility of Hydrogen Bond Networks in Hexagonal Ice By Frozen Liquid-Cell Electron Microscopy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we report high-resolution transmission electron microscopy (HRTEM) of ice sections encapsulated between amorphous carbon membranes. |
Jingshan Du; James De Yoreo; |
| 4 | Manifestations of The Structural Origin of Water’s Anomalies in The Heterogeneous Relaxation on The Potential Energy Landscape Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we have employed a predefined structural order parameter-free approach to unambiguously identify the two types of interconvertible local states with significantly different structural and energetic features in the TIP4P/2005 liquid water. |
Rakesh Singh; |
| 5 | Disorder and Order in Condensed Water Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: H2O as the most anomalous substance and as the key ingredient in all forms of life keeps fascinating the science community. Yet, many open questions remain in our understanding of … |
Thomas Loerting; |
| 6 | The Role of High-density and Low-density Amorphous Ice on Biomolecules at Cryogenic Temperatures: A Case Study with Polyalanine Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Experimental techniques, such as cryo-electron microscopy, require biological samples to be recovered at cryogenic temperatures (T ≈ 100 K) with water being in an amorphous ice … |
Ali Eltareb; Nicolas Giovambattista; Gustavo Lopez; |
| 7 | Neutron Scattering Investigation of The Liquid-Liquid Transition in Confined Water Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present deep inelastic neutron scattering investigation (DINS) of water confined in the nanopores of hydrophilic silica compounds with two different average pore sizes, respectively 16 Å and 39 Å. |
Souleymane Diallo; Douglas Abernathy; Jiao Lin; |
| 8 | Generalized Framework for Modeling Water Confined Inside Metallic and Semiconducting Carbon Nanotubes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present a generalized theoretical framework for modeling water confined inside metallic and semiconducting CNTs, and investigate the thermodynamic (e.g., density, hydrogen-bonding network) and transport (e.g., friction coefficient) properties of confined water molecules as a function of the CNT radial and axial polarizability. |
Rahul Prasanna Misra; Daniel Blankschtein; |
| 9 | Mapping Out The Hydration Layer "Fingerprint" with Overhauser Dynamic Nuclear Polarization Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk we explore how Electron Spin Resonance (ESR), Overhauser Effect Dynamic Nuclear Polarization (ODNP), and deuterium NMR can explore meaningful variations in the structure of the hydration layer and (in the case of trans-membrane proteins) the surfactant layer. |
John Franck; |
| 10 | Computational Evidence for The Crucial Role of Dipole Cross-Correlations in Polar Glass-Forming Liquids Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: It is commonly believed that the dipole-diploe cross-correlations do not contribute to the total dipole correlation function, which is directly probed in the Dielectric … |
Kajetan Koperwas; |
| 11 | A Novel Approach to Characterize The Relationship Between Dissociation and Conductivity in Ionic Liquid and Solvent Mixtures Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we develop a novel theoretical approach, based on Wertheim’s thermodynamic perturbation theory and Turq et al.’s mean-spherical-approximation theory to rigorously connect ion dissociation and conductivity. |
Pierre Walker; Zhen-Gang Wang; |
| 12 | Meta-generalized Gradient Approximations for Quantum Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Within this talk I will present the recent evolution of some meta-GGA density functionals and highlight the relevance of their ingredients through tests and applications [5] involving quantum materials. |
Adrienn Ruzsinszky; |
| 13 | Scaling Up Accurate Density Functional Theory Calculations with The Embedded Cluster Density Approximation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The computational cost of Kohn-Sham density functional theory (KS-DFT) increases rapidly when advanced, orbital-based exchange-correlation (XC) energy functionals are used. To scale up such simulations, we have developed the embedded cluster density approximation (ECDA), which is a local correlation method formulated in the framework of DFT. |
Chen Huang; |
| 14 | Performance of Dispersion-Inclusive Density Functional Theory Methods for Energetic Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Zero-point energy contributions and thermal effects are described using the quasi-harmonic approximation (QHA), including explicit treatment of thermal expansion, which we find to be non-negligible for EMs. |
Dana O’Connor; |
| 15 | Symmetry Breaking with The SCAN Density Functional Describes Strong Correlation in The Singlet Carbon Dimer Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work shows that spin symmetry breaking in singlet C 2, the appearance of net up- and down-spin densities on opposite sides (not ends) of the bond, corrects that under-binding, with a small SCAN atomization-energy error more like that of the other three molecules, suggesting that symmetry-breaking with an advanced density functional might reliably describe strong correlation. |
John P. Perdew; Shah Tanvir ur Rahman Chowdhury; Chandra Shahi; Aaron Kaplan; Duo Song; Eric Bylaska; |
| 16 | Thermal and Phase Transition Behavior of 2D Quantum Materials, Enabled By Machine-learned Interatomic Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we explore the combination of density functional theory (DFT) and machine-learned algorithmic training for the generation of moment-tensor potentials (MTPs) to model single-layer (1L) or bi-layer (2L) transition metal dichalcogenides (TMDs). |
Juan Marmolejo-Tejada; Salvador Barraza-Lopez; Martin Mosquera; |
| 17 | Ab-initio Adaptive Density Embedding for Mesoscale Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Additionally and more severely, when a single subsystem is very large (as in the case of interfaces of mesoscopic size), the computational cost is dominated by one of the large subsystems resulting in little overall gain compared to a full-fledged Kohn-Sham DFT simulation. We will show that these problems can be elegantly resolved. |
Xuecheng Shao; Michele Pavanello; |
| 18 | Simulating Raman Spectroscopy of Doped 2D Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will present our studies of Raman spectroscopy in Ni- and Re-doped MoS 2, with density-functional perturbation theory. |
David Strubbe; |
| 19 | Quasiparticle Band Structures of Halide Double Perovskites Using Wannier-localized Optimally Tuned Screened Range Separated Hybrid Functionals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We compare and discuss the band gaps, band structures, and optical absorption spectra for double perovskites we obtain with this method with ab initio many-body perturbation theory, prior calculations, and experiment. |
Francisca Sagredo; Stephen Gant; Guy Ohad; Jonah Haber; Marina Filip; Leeor Kronik; Jeffrey Neaton; |
| 20 | Explore Semi-local Non-interacting Kinetic Energy Functional and Non-additive Non-interacting Kinetic Energy Functional with Neural Network Models Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We explore the full potential of the meta-GGA form for the non-interacting KE functional by using neural network models with exact conditions enforced. |
Yuming Shi; Adam Wasserman; |
| 21 | A Van Der Waals Density Functional for Molecular Crystals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To obtain accurate binding energies we make use of vdW-DF3’s flexible form of the non-local correlation, vital for the effective modeling of long-range dispersion interactions. |
Trevor Jenkins; Timo Thonhauser; Kristian Berland; |
| 22 | Machine Learning Modeling of The Self-assembly of One-dimensional Nanostructures from Two-dimensional MoS2 Monolayers with Defect and Strain Engineering Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Instead of empirical potentials which suffer from their low accuracies, we develop a neural network potential (NNP) to drive our simulations at a comparable cost to empirical potentials while retaining the quantum-mechanical accuracy of DFT. |
Akram Ibrahim; Can Ataca; |
| 23 | Frequency Comb Spectroscopy with Coherent and Incoherent Light Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will highlight our recent development of frequency comb spectroscopy techniques that apply to both the active detection of coherent laser light, as well as passive detection of incoherent thermal light. |
Scott Diddams; |
| 24 | Charge Transfer States Govern The Excited State Dynamics of Melanin-like Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Beside this, a possible carcinogenic action of melanin upon UV irradiation has been extensively debated. Here we investigate the origin of the optical properties of melanin-like materials in order to explain this dual behaviour. |
Vasileios Petropoulos; Alexandra Mavridi Printezi; Piotr Kabacinski; Marco Montalti; Margherita Maiuri; Giulio Cerullo; |
| 25 | Weak Coupling As A Tool for Enhancing Nonlinear Infrared Signal of Chemical Species Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Herein we explore a different regime of vibrational-cavity coupling for systems where the optical and vibrational mode are only weakly coupled. |
Cynthia Pyles; Jeffrey Owrutsky; Blake Simpkins; Igor Vurgaftman; Adam Dunkelberger; |
| 26 | Mid-Infrared Frequency Comb Spectroscopy for Chemical Reaction Kinetics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will highlight the use of infrared frequency comb laser spectroscopy in chemical reaction kinetics and high-resolution spectroscopy, particularly as it pertains to studying gas-phase chemistry. |
Julia Lehman; |
| 27 | Transient Absorption Spectroscopy in Molecular Beams Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will discuss ultrafast transient absorption measurements in molecular beams and direct comparison to solution-phase data. |
Myles Silfies; Arshad Mehmood; Grzegorz Kowzan; Benjamin Levine; Thomas Allison; |
| 28 | Influence of The Molecular Structure on The Electronic Coherence Triggered By Ionization Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose here to apply this algorithm to a new molecular dataset to investigate the influence of the molecular structure on the duration of the electronic coherence. |
Alan Scheidegger; Nikolay Golubev; Jiri Vanicek; |
| 29 | Invited Speaker: Jun JiangTitle: Two-color Cavity Ringdown Spectroscopy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we introduce the two-color cavity ringdown (2C-CRD) technique. |
Jun Jiang; Daniel McCartt; |
| 30 | Quantum-Light Multidimensional Spectroscopy of Molecules Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will present our recent works on multidimensional spectroscopy using quantum states of light. |
Zhedong Zhang; Girish Agarwal; Marlan Scully; |
| 31 | Capturing Tunnelling and Wavepacket Splitting Effects on Electronic Spectra with Hagedorn Wavepackets Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To explore wavepackets that are not well represented by a single GWP, we can use a class of semiclassical wavepackets introduced by Hagedorn (Hagedorn wavepackets, or HWP) that are constructed from a complete orthonormal basis in the form of polynomials times a particular GWP. The time evolution of the GWP parameters associated with such wavepackets retains the simple propagation form as in TGA, while a variational method can be applied to the coefficients of basis functions to account for effects beyond LHA. |
Zhan Tong Zhang; Jiri Vanicek; |
| 32 | New Results from Semiclassics: Chemical Accuracy in Orbital-free DFT Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will discuss important new results in our 20-year-long quest to derive density functional approximations as expansions in hbar. |
Kieron Burke; |
| 33 | Effect of Electron-electron Cusp Condition on The Exchange-Correlation (XC) Hole Studied with Hooke’s Atoms Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, using the Hooke’s atom for which the analytic wavefunction solutions are available, we study the effect of cusp condition on the XC hole calculated from CCSD. |
Lin Hou; Tom Irons; James Furness; Andrew Teale; Jianwei Sun; |
| 34 | Testing Orbital-free Models of The Kinetic Energy Density in Semiconductors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Through visualization we explore how well the exact KED can be represented by a single KE mGGA functional dependent upon the scaled density, scaled density gradient and density Laplacian. |
Akinfolarin Akinola; Antonio Cancio; Brielle Shope; |
| 35 | Efficient Implementation of Machine Learning-Based Nonlocal Functionals for Molecules and Solids Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Feature design is one of the main challenges of this approach because the features must include enough nonlocality to capture the complex nonlocal nature of the exact XC functional while also allowing for computationally efficient and scalable implementations. To address this challenge, the CIDER model for designing nonlocal ML functionals is introduced and used to create an exchange functional that obeys the uniform scaling rule for exchange. |
Kyle Bystrom; Boris Kozinsky; |
| 36 | Optimization of Kinetic Energy Functionals for Orbital-free Exchange-correlation Meta-GGAs Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We discuss the construction of a measure of smoothness of functional potentials and the implementation of an optimization procedure for minimizing fluctuations in the potential based on the Poisson equation. |
Antonio Cancio; Bishal Thapa; |
| 37 | Density Functional Theory of Molecular Fragments: Strongly-correlated Electrons in Weakly-interacting Fragments Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To gain flexibility in the search for the minimum energy in ground-state DFT, and to improve on the accuracy of density functional approximations for stretched bonds, we explore a generalized DFT in which the ground-state energy of a molecule is decomposed into a sum of fragment energies and a partition energy. |
Adam Wasserman; |
| 38 | Analysis of The Large Z Exchange Expansion of Atoms and Ions Beyond The Leading Order Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose an analytical model for ions, and compare with numerical results for N=1 and N/Z=1/2 atoms, and find that the model agrees with the results within 10%. |
JEREMY REDD; Antonio Cancio; Kieron Burke; Nathan Argaman; |
| 39 | Deorbitalization of Two-indicator-function Meta-GGA Exchange-correlation Functionals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We discuss the implications, as well as the effects of pseudo-potential choice and refinement of deorbitalizers. |
Hector Francisco Rodriguez; Samuel Trickey; Antonio Cancio; |
| 40 | Smoothing Techniques to Tame Laplacian-dependent Exchange-correlation Functionals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a few self-consistent smoothing methods based on gaussian convolution that can reduce the number of iterations by as much as a factor of 5 and provide a smoother EOS. |
Samuel Trickey; Tun Sheng Tan; Antonio Cancio; |
| 41 | Reassessing The Role of Exact Conditions in Density Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Exact conditions have long been used to guide the construction of density functional approximations. Nowadays hundreds of approximations are in common use, many of which neglected … |
Ryan Pederson; Kieron Burke; |
| 42 | Physics Informed Neural Nets for Prediction of KS Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Extensions of the network into ensemble density functional theory and realistic systems will be discussed. |
Vincent Martinetto; Attila Cangi; Aurora Pribram-Jones; |
| 43 | Optical Phase Control Induced By Molecular Vibrations in Strongly Driven Infrared Nanoresonators Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a semi-empirical quantum optics approach to describe light-matter interaction between nanoconfined resonant fields with ensembles of molecular vibrations in the mid-IR, subject to ultrafast laser driving with femtosecond pulses. |
Mauricio Arias; Felipe Herrera; Johan Triana; |
| 44 | Electrosorption-Induced Actuation in Nanoporous Silicon Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, for wafer-scale nanoporous silicon cantilevers immersed in aqueous electrolytes, we show reversible electrosorption-induced mechanical stress generation under electrochemical control. |
Manuel Brinker; Patrick Huber; |
| 45 | Exploring IRMOF-1 As Chemical Sensors Based in Optics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our work aims to establish the basis for a computational filter and characterization of MOFs for chemical sensing. |
Rubén Fritz; Felipe Herrera; |
| 46 | Aptasensors Based on Graphene Field-effect Transistors for Arsenite Detection Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work provides a highly accurate chemical sensing platform for rapid detection of arsenic in drinking water. |
Zhaoli Gao; |
| 47 | Investigation of The Direct Methane Oxidation Over Sm-doped Ceria for Application in SOFC System Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present a Sm-doped ceria thin-film model electrochemical cell capable of selectively monitoring CH 4 direct-oxidation on the ceria surface. |
Hyunwoo Ha; Graeme Henkelman; Yoonseok Choi; Hyun You Kim; WooChul Jung; |
| 48 | Interface Engineering Between Ag Nanocatalyst and CuxO Support for The Fuel Cell Application Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: A mechanistic study using density functional theory shows that the weakened binding energy of the OH intermediate, originating from the charge transfer from Ag to CuxO, improves the ORR activity at the interface sites of the Ag/CuxO electrocatalysts. |
Kihyun Shin; Changsoo Lee; |
| 49 | Modifying The Cooperative Effect of Composites [Fe(Htrz)2(trz)](BF4) Plus Polyaniline Through The Addition of Iron Magnetite Nanoparticles Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: The high spin state to low spin state transition characteristics of the spin crossover molecule [Fe(Htrz) 2(trz)](BF 4) (where Htrz = 1H-1,2,4-triazole) plus polyaniline can be … |
Wai Kiat Chin; |
| 50 | Microscopic Theory, Analysis, and Interpretation of Conductance Histograms in Molecular Junctions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we advance a microscopic theory of the conductance histogram by merging the theory of force spectroscopy developed in biophysics with molecular conductance. |
Ignacio Franco; Pilar Cossio; Leopoldo Mejia; |
| 51 | Reaction-driven Restructuring of Pt-Rh Nanoparticles: Bragg Coherent Diffraction Imaging (BCDI) During Gas-surface Reactions Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Platinum group metals and their metal alloys are among the most important catalysts for organic and electrochemical reactions [1,2]. For this reason, the structure-activity … |
Tomoya Kawaguchi; Thomas Keller; Henning Runge; Luca Gelisio; Christoph Seitz; Young Kim; Wonsuk Cha; Stephan Hruszkewycz; Ross Harder; Ivan Vartanyants; Andreas Stierle; Hoydoo You; |
| 52 | Atomistic Simulations of Double Layer Graphene Structure and Its Reactivity Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the case of the Bernal stacked bilayer graphene with in-build strain difference we observed a formation of interlayer changes in stacking order (dislocations). |
Malgorzata Kowalik; Nadire Nayir; Saiphaneendra Bachu; Swarit Dwivedi; Nasim Alem; Adri Van Duin; |
| 53 | Towards Realistic Simulations of Strongly Correlated Open Quantum Systems in Steady-state Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We discuss the applicability of theoretical Green’s function methods to open quantum systems out of equilibrium, in particular, to single molecule junctions. |
Anqi Li; Michael Galperin; |
| 54 | Synthesis of Programmable Graphene Nanoribbons from Perfectly Sequenced Polymers of Molecular Precursors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we describe a new method for preparing diverse GNR structures from different molecular building blocks that can be attached in any order, thus yielding the first truly “sequenced” GNRs. |
Ziyi Wang; Peter Jacobse; Jiangliang Yin; Daniel Pyle; Guangbin Dong; Michael Crommie; |
| 55 | Thermoplasmonic Effects of Gold Nanorods Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we created a computational model of gold nanorods that can be used to predict the plasmonic and photothermal effects of various nanoparticles and nanoparticle-biomolecule conjugates including temperature profiles and rates of temperature increase. |
Priscilla Lopez; Kathryn Mayer; Nicolas Large; |
| 56 | Exploiting The Intensity Stability of Broadband Rotational Spectroscopy to Analyze Chemical Mixtures Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Analysis of the time variation in the intensity of each transition makes it possible to cluster the peaks associated with each chemically distinct species. |
Brooks Pate; Rebecca Peebles; Sean Peebles; Luca Evangelisti; Cristobal Perez; Channing West; |
| 57 | Noble Gas Atom As A Quantum Oscillator in The Fullerene Molecular Cage: THz Spectroscopy Study Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we use THz spectroscopy to study the interaction between noble gas atoms ( 3He, 4He, Ne, Ar, Kr) and the fullerene cage. |
Tanzeeha Jafari; Anna Shugai; Urmas Nagel; Toomas Room; George Bacanu; Mark Walkey; Gabriela Hoffman; Richard Whitby; Malcolm Levitt; |
| 58 | Unbiased Molecular Discovery: Laboratory and Machine Learning Approaches to Expanding Our View of Interstellar Chemistry Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: These species are thought to be the reservoir of a vast fraction of interstellar organic carbon, but our understanding of the chemistry leading to their formation is shockingly limited, largely by a dearth of detections of both these kinds of molecules and their probably reaction intermediates. Here, I will describe how our collaboration — GOTHAM — is tackling this challenge on two fronts. |
Brett McGuire; |
| 59 | SubLIME: Sublimation Laboratory Ice Millimeter/submillimeter Experiment Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our current studies investigate mixed ices of varying ratios of water and methanol to better simulate interstellar chemistry. In this talk I will present the experimental design and the results of our laboratory studies, and compare these results to observations. |
Susanna Widicus Weaver; |
| 60 | Two-dimensional Terahertz Spectroscopy of Vibrational Modes in A Molecular Solid Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: By using high field THz pulses, we have measured the 2D nonlinear transmission spectrum on a single molecular magnet powder, and analyzed the different contributions to the nonlinear signal. |
Liyu Shi; |
| 61 | Tuning Quantum Coherence Time Scales in Molecules Via Light-matter Hybridization Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we show how dressing molecular chromophores with quantum light in the context of optical cavities can be used to generate quantum superposition states with tunable coherence time scales that are longer than those of the bare molecule, even at room temperature and for molecules immersed in solvent. |
Ignacio Franco; Todd Krauss; Wenxiang Hu; |
| 62 | Transient Raman Studies of Hemibonded Thiopyrimidine Dimer Radicals in Water Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Structures of dimeric thiopyrimidine intermediates were examined by means of transient Raman spectroscopy and DFT calculations. Neutral and anionic dimer radicals were prepared by … |
Susmita Bhattacharya; Irek Janik; |
| 63 | Optoelectronic Characterization of Tunable Luminescent Organic Molecules Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present results of a novel class of LOMs, Benzoyl Pyraziniums, whose optical properties can be controlled by tuning the electronic and chemical structure, excitation energy, and their concentration and interaction with surrounding materials. |
Arya Karappilly Rajan; Sayantani Ghosh; Ryan Baxter; Ryan Brisbin; Imran Khan; |
| 64 | Perturbative Model of Transient Circular Dichroism of Molecular Aggregates Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work [1], we derived a perturbative theoretical model of femtosecond TCD spectroscopy, with some similarities and differences to prior works [2-4]. |
Paul Arpin; Daniel Turner; |
| 65 | Understanding Regulation of CaCO3 Crystallization By De Novo Designed Proteins Through in Situ Imaging and Spectroscopy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We investigate CaCO 3 nucleation in the presence of designed proteins presenting arrays of carboxylate groups in patterns expected to mimic the patterns of calcium sites on various faces of the CaCO 3 polymorphs. |
James De Yoreo; Biao Jin; Ying Chen; Harley Pyles; Marcel Baer; Benjamin Legg; Zheming Wang; Nancy Washton; Karl Mueller; David Baker; Gregory Schenter; Christopher Mundy; |
| 66 | Resolving Interfacial Electrochemical Environment from Constrained Optimization Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we present a simple inferential approach to compute a continuous representation of the Madelung potential. |
Yizhi Shen; Dylan Suvlu; Adam Willard; |
| 67 | Probing Ca2+ Solvation Dynamics at The Electrolyte/electrode Interface Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Calcium is considered a promising candidate in multivalent beyond lithium-ion batteries because of its safe, economic, and nontoxic nature. It offers a two-fold increase in … |
Feipeng Yang; Yang Ha; Kun Qian; Scott McClary; Mesfin Tsige; Kevin Zavadil; Jinghua Guo; |
| 68 | Transport in Fluctuating Supercooled and Glassy Nanoparticle Matrices Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, I will describe experimental and computational studies probing how bulk confinement and matrix relaxations modulate the transport of tracer particles in supercooled or glassy nanoparticle matrices. |
Jacinta Conrad; |
| 69 | NMR Test for Glass-freezing Dynamics in NiTi Strain-glass Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We studied Ni 50+xTi 50-x with compositions between x = 0.1 and 2.0, by performing 47Ti and 49Ti nuclear magnetic resonance (NMR) measurements over a temperature range from 4 K to 400 K. Substitutional disorder has been shown to interrupt the displacive phase transition in these materials and induce a reversible freezing process akin to that of spin glasses or relaxor ferroelectrics. |
rui li; Jacob Santiago; Ross; Jr.; Joseph; Daniel Salas; Woohyun Cho; Ibrahim Karaman; |
| 70 | Electrostatic Potential Fluctuations and Electron Transfer Kinetics of Gold Nanoparticles in Aqueous Solution Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have implemented a semi-classical simulation method to calculate the charge distribution within a metal nanoparticle. |
Dylan Suvlu; Adam Willard; |
| 71 | A Machine Learning Route to Identify The Shape of Metal Nanoparticles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Each model is trained with hundreds of 3D models of nanoparticles that belong to eleven structural classes. |
Franck Jolibois; Romuald Poteau; Timothée Fages; |
| 72 | Multi-step Nucleation in Supersaturated Salt Solutions Using Soft Matter Electrostatic Levitator with In-situ Scattering Techniques Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work aims at understanding the mechanism of complex nucleation in aqueous sodium and magnesium sulfate solutions using a Soft matter Electrostatic Levitator (SEL). |
John Lee; Sai Katamreddy; Hyung-Cheol Lee; Yong Chan Cho; Sooheyong Lee; Geun Woo Lee; Chris Benmore; Matthias Frontzek; Lisa DeBeer-Schmitt; Dante Quirinale; Takeshi Egami; |
| 73 | Unifying Atom-centered Descriptions and Message-passing Machine Learning Schemes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will present a generalization of the ACDC framework to simultaneously include information on multiple centers and their connectivities. |
Jigyasa Nigam; Michele Ceriotti; |
| 74 | Understanding Metal Ion Interactions in Solvents Using First-Principles and Machine Learning Interatomic Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We describe how reliably benchmarked quantum chemistry calculations with on-the-fly active learning using FLARE: Fast Learning of Atomistic Rare Events [1] generates representative training data which are used to train machine learning interatomic potentials to learn the PES. |
Julia Yang; Kyle Bystrom; Boris Kozinsky; |
| 75 | Standardizing Code Interoperability Through The MolSSI Driver Interface Project Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: The MolSSI Driver Interface (MDI) Project provides a standardized API for fast, on-the-fly communication between software in the computational molecular sciences domain. The API … |
Taylor Barnes; |
| 76 | SHRED: An Open-source DFT Code for Exascale and Matter in Extreme Conditions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we present the SHRED (Stochastic and Hybrid Representation for Electronic structure by Density functional theory) code which utilizes alternative linear-scaling stochastic, mixed stochastic-deterministic, and orbital-free DFT and TD-DFT algorithms to circumvent orbital orthogonalization and achieve significant acceleration of calculations in a range of simulations. |
Alexander White; |
| 77 | Composing and Decomposing Quantum Chemistry Software: Adventures with Psi4 and QCArchive Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: The Psi4 quantum chemistry (QC) program maintains a full-featured core but also has accumulated interfaces with over a dozen specialist community libraries. Recently, Psi4 has … |
Lori Burns; Benjamin Pritchard; Charles Sherrill; |
| 78 | A Multimer Embedding Approach for Energies, Structures, and Vibrational Properties of Molecular Crystals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: For instance, the periodic result of a high-level method can be approximated by a subtractive embedding scheme, in which a fully periodic calculation is only performed using a less expensive lower-level method and then monomer energies and dimer interaction energies are replaced by those of the high-level method. Herein, we present such a multimer embedding approach containing up to trimer interactions for energies, structures, and vibrational properties of molecular crystals. |
Johannes Hoja; Alexander List; A. Daniel Boese; |
| 79 | Regularized CASPT2: An Intruder-state-free Approach Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we present a new approach to fix the intruder state problem (ISP) in CASPT2 based on σ p regularization. |
Roland Lindh; Ignacio Fdez. Galván; Stefano Battaglia; Lina Frasén; |
| 80 | Optimizing Quantum Measurements of Electronic Hamiltonians in The Variational Quantum Eigensolver Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we introduce two new methods for lowering the fragments’ variances by exploiting the flexibility in the fragments’ form. |
Seonghoon Choi; Tzu-Ching Yen; Ignacio Loaiza; Artur Izmaylov; |
| 81 | Effective Fragment Molecular Orbital (EFMO) Method: Ab Initio-Based Fragmentation Approach for Large Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This talk will highlight several progresses made in order to simulate the reaction pathways occurring in mesoporous silica nanoparticles in the solvent. |
Peng Xu; Tosaporn Sattasathuchana; Mark Gordon; |
| 82 | Invited Speaker: Haw YangTime-Resolved and Time-Dependent Spectroscopy of Single Nano Objects Moving in Solution Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: After all, the current chemical physics paradigm has been established under idealized conditions, isotropic, homogeneous, and primarily resting on a two-body interaction framework. In this presentation, we will discuss one promising approach meeting this challenge, the real-time 3D single-particle tracking spectroscopy [1]. |
Haw Yang; |
| 83 | Site-controlled Coupling Between Plasomonic Nanostructures and Strain-localized Excitons in Nano-indented WSe2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we achieve site-controlled coupling between the localized surface plasmon resonance (LSPR) of Au discs and strain-localized excitons in WSe 2. |
Nicholas Proscia; Blake Simpkins; Samuel LaGasse; Dante O’Hara; Hsun-Jen Chuang; Kathleen McCreary; Igor Vurgaftman; Berend Jonker; Paul Cunningham; |
| 84 | Probing Quantum Correlations in Molecular Systems with Polarization-entangled Photons Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We develop a theoretical framework to treat scattering of quantum photons by open quantum systems and use quantum process tomography to describe the interactions of polarization-entangled biphoton states with molecular systems. |
Ravyn Malatesta; |
| 85 | Blinking-Based Multiplexing (BBM): Harnessing Molecular Photophysics for Single-Emitter Classification Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We demonstrate accurate (>93.5%) binary classification of spectrally-overlapped rhodamine and quantum dot emitters using BBM, even when substantial blinking heterogeneity is observed. |
Kristin Wustholz; Grayson Hoy; Grace DeSalvo; Isabelle Kogan; Sophia Haile; Emma Smith; |
| 86 | Imaging Chiral Optoelectronic Based on STM-CD Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we combine scanning tunneling microscope (STM) and circular dichroism (CD) to detect the electronic orbit and optical properties of B, N-Embedded Double Hetero [7] helicines. |
Kangkai LIANG; Liya Bi; Shaowei Li; Weike Quan; |
| 87 | Widefield Infrared Photothermal Imaging and Spectroscopy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we introduce a widefield modality to IR-PHI where photothermal IR images are acquired using a high-speed CMOS camera. |
Masaru Kuno; |
| 88 | Simulations of Optical Measurements of Vibrating Metal Nanoparticle Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have developed a central application for simulating both transient absorption and acoustic Raman scattering experiments of noble metal nanoparticles of arbitrary shape, size, composition, and surrounding medium. |
Rachel Gelfand; |
| 89 | Surface Enhanced Raman Spectroscopy in Molecular Junction By Remote Excitation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We compare the OCPV and SERS intensity in both direct and remote illumination configurations. |
Shusen Liao; Yunxuan Zhu; Jiawei Yang; Keith Sanders; Qian Ye; Alessandro Alabastri; Douglas Natelson; |
| 90 | Gold Ion Beam Milled Gold Zero-Mode Waveguides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report a new method of ZMW production using focused ion beam (FIB) milling with gold ions. |
Troy Messina; Christopher Richards; Ivan Kravchenko; Bernadeta Srijanto; Charles Collier; |
| 91 | MolSSI QCArchive – An Open-Source Platform for High-Throughput Generation, Analysis, and Sharing of Quantum Chemistry Data Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This talk will contain an overview of QCArchive, the types of computations supported, and examples of how the project is being used to solve real scientific problems. |
Benjamin Pritchard; |
| 92 | Revisting Seminumerical Methods for Electronic Structure Calculations in The Age of Exascale Computing Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we examine recent work in the development of numerical and semi-numerical techniques for the construction of the Fock matrix in hybrid Kohn-Sham density functional theory which have been demonstrated to exhibit excellent performance on contemporary GPGPU architectures and prove promising for application on massively parallel (post-)exascale computing resources. |
David Williams-Young; |
| 93 | NWChemEx: Designing A Computational Chemistry App Store for The Exascale Era (and Beyond) Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This presentation will primarily focus on the computer science behind NWChemEx’s design, and how the design facilitates Open Science. In particular we describe how the design lays the foundations for a computational chemistry app store, and why such a design is imperative for performance at the exascale. |
Ryan Richard; |
| 94 | Calculation of Ionization Potential of Boron Nitride Clusters and Quantum Dots from Iterative Solution of The Dyson Equation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, even in its simplest form, the self-energy operator depends on 2particle-1hole (2p1h) and 1particle-2hole (1p2h) components and is computationally expensive to construct. In this work, we present the development of the stochastically stratified stochastic enumeration of molecular orbitals (SSE-MO) method which is designed to overcome this computational bottleneck. |
Arindam Chakraborty; Chandler Martin; |
| 95 | Large-scale Quantum Atomistic Electrochemistry Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk I will outline our developments so far which include methods for metallic systems, solvent and electrolyte models [2], and a grand-canonical approach which allows simulations at fixed voltage with respect to a computational reference electrode [3-4]. |
Chris-Kriton Skylaris; |
| 96 | High Accuracy Variational Calculations of Pe and De States of Small Atoms Using Explicitly Correlated Gaussian Basis Function Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the framework of the Ritz variational method, we have implemented a new approach for calculating nonrelativistic energies and wave functions of few-electron atomic systems in states with dominant electron configurations containing two p-electrons or a single d-electron. |
Toreniyaz Shomenov; Sergiy Bubin; |
| 97 | Describing The Electronic Structure of Molecules in Strong Magnetic Fields Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this contribution, we discuss the influence of the magnetic field on the electronic structure of atoms and molecules and present pitfalls and recent methodological developments for their accurate description. |
Stella Stopkowicz; |
| 98 | Density Matrix Renormalization Group Embedding in Kohn-Sham Orbital Environment Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a nonlocal random-phase-approximation-based correction to the nonadditive correlation functional. |
Katarzyna Pernal; Pavel Beran; Fabijan Pavosevic; Libor Veis; |
| 99 | Ozone: A Failure of FLOSIC or Standard DFT-like Symmetry-breaking? Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk we will present the results of the electronic structure study of O 3 using density functional based approximations and show that for the first time, the ground state of the molecule is correctly described by DFT only when self-interaction-corrections (SIC) are taken into account; in particular Fermi-Löwdin Orbital-SIC. |
Zahra Hooshmand Gharehbagh; Mark Pederson; |
| 100 | Capturing Strong Electron Correlation with Partition-DFT Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we show how the typical errors of the standard approximations in KS-DFT can be largely avoided through Partition-DFT even when the same approximations are applied to the fragments. |
Yi Shi; Adam Wasserman; |
| 101 | Strong Interaction and Temperature Effects in Thermal Density Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The strictly correlated electron approach to density functional theory, first proposed by Seidl and coworkers [1-4], offers a useful perspective on thermal density functional theory and one of its application areas, simulations in the warm dense matter regime. |
Aurora Pribram-Jones; |
| 102 | Comparison of Excitation Energies from Perturbative Ensemble Density Functional Theory Approaches in Real Space Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: 13, 2452-2458 (2022)]. To assess how these EDFT based approaches handle more complicated systems, we implement these methods in the real-space Octopus code, which allows calculations of not only bigger systems, but also small model systems for comparison. |
Uday Panta; David Strubbe; |
| 103 | Ensemble Density-functional Theory of Charged and Neutral Electronic Excitations: Exact Construction of Energy Levels and Beyond Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will review the theory and discuss further extensions to spin-DFT and DFT for electrons and nuclei. |
Emmanuel Fromager; |
| 104 | Plateaus in The Kohn-Sham Potential of Density-functional Theory: Analytical Derivation and Useful Approximations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In my talk I present an exact analytical expression for the spatial plateau function in the Kohn-Sham (KS) potential that forms when the number of electrons in the system is varied. |
Eli Kraisler; Nathan Rahat; |
| 105 | How Important Are Exact Conditions in Ensemble Density Functional Theory? Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: As the field is developing, it is important to determine careful guidelines for reasonable approximations for novel and existing EDFT energy functionals. In this work, we prove various uniform scaling inequalities and test available EDFT functionals to determine if they meet these exact conditions. |
Thais Scott; John Kozlowski; Kieron Burke; |
| 106 | Mixing Stochastic-Deterministic Density Functional Theory In The PAW Formalism To Tackle Extreme Conditions Physics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will describe a novel proposal for a mixed DFT (mDFT) formalism that combines the stochastic and deterministic Kohn-Sham algorithms of DFT to study matter at any temperature [1]. |
Vidushi Sharma; Alexander White; Lee Collins; |
| 107 | Using The Generalized Thermal Adiabatic Connection to Analyze and Build Exchange-correlation Free Energy Approximations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Warm dense matter is a highly energetic phase found within planetary cores that exhibits properties of both plasmas and solids. Thermal density functional theory is commonly used to simulate this challenging phase, driving development of temperature-dependent approximations to the exchange-correlation free energy. |
Brittany Harding; |
| 108 | Generalized Gradient Approximation Made Thermal Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a temperature-dependent generalized gradient approximation stemming from the characteristics of the thermal exchange-correlation holes of PBE. |
John Kozlowski; Kieron Burke; |
| 109 | Real-Time TD-DFT Simulation of Secondary Electron Yields Under Focused Electron Beam Irradiation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Specifically, this work aims to expand our suite of time-dependent electronic structure theory methods for simulating beam-induced electronic excitations between bound states 1 to also address transitions of material-bound electrons into unbound final states. |
David Lingerfelt; Jacek Jakowski; Panchapakesan Ganesh; Bobby Sumpter; |
| 110 | Detection of DNA Bases Using Single-Layer Ti3C2 MXene: Density Functional Theory Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we employ first-principles techniques based on density functional theory (DFT) to quantify the electronic interactions of the four DNA nucleobases (adenine, thymine, guanine, and cytosine) with 2D Ti 3C 2. |
Benjamin Tayo; Michael Walkup; Sanjiv Jha; Chinedu Ekuma; |
| 111 | Uniaxial Strain Induced Third-order Hall Effect in Graphene Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Based on the first-principles calculations, we find that graphene provides a promising platform for modulating third-order Hall response to applied electric field. |
Hui Wang; Yue-Xin Huang; Shengyuan Yang; |
| 112 | The Variational Gaussian Approximation Combined with High-order Geometric Integrators with Applications to Quantum Tunneling and Vibronic Spectra Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To improve the efficiency of the VGA, we describe geometric integrators, which can achieve an arbitrary even order of convergence in the time step and are obtained by symmetrically composing the second-order symplectic integrator of Faou and Lubich [4]. |
Roya Moghaddasi Fereidani; Jiri Vanicek; |
| 113 | Polaritonic Ground and Excited State Energies on Superconducting Processors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work highlights the potential importance of quantum algorithms for polaritonic systems. |
Mohammad Hassan; Fabijan Pavosevic; Derek Wang; Johannes Flick; |
| 114 | Structural Phase Transition in Bismuth Oxide Due to Cooperative Pseudo Jahn Teller Distortion Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Bismuth oxide is the base of several promising materials for various applications concerning the microelectronics and energy conversion industry. The present investigation aims to … |
Kelvin Dsouza; Daryoosh Vashaee; |
| 115 | Vibrations of Correlated Electrons and Spins Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we aim to understand 2D quantum phases of electrons and spins from their coherent oscillations. |
Xiaoyang Zhu; |
| 116 | Herbert P. Broida Award Winner: Lai-Sheng WangProbing Dipole-Bound States Using High-Resolution Resonant Photoelectron Imaging of Cryogenically-Cooled Anions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We developed an experimental apparatus integrating an electrospray ionization source with photoelectron spectroscopy, which allowed negative ions from solution samples to be studied in the gas phase. |
Lai-Sheng Wang; |
| 117 | Irving Langmuir Award in Chemical Physics Winner: Valeria Molinero Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: These bacteria have proteins in their outer membrane that are able to nucleate ice at temperatures as high as -1 oC. This presentation will discuss our quest to elucidate the molecular mechanisms by which bacterial proteins and other potent ice nucleants promote water crystallization, what makes them so outstanding, and how we can use that knowledge to design synthetic nucleants for applications ranging from cryopreservation to cloud seeding. |
Valeria Molinero; |
| 118 | Asymmetric Top Molecules for Quantum Science: From Bent Triatomics to Functionalized Aromatic Species Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Until recently, the lack of strict selection rules was thought to make infeasible the laser-based control of asymmetric top molecules (ATMs; molecules with three distinct moments of inertia). We have shown that this is likely not the case and have put forward an experimental toolbox for optical cycling and laser cooling of ATMs. |
Benjamin Augenbraun; |
| 119 | Nonequilibrium Effects of Vibrational Strong Coupling on Chemical Reactions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we explore how VSC affects chemical reactions in the limit where the equilibrium assumption breaks down. |
Matthew Du; |
| 120 | Statistical Mechanical Paradigms for Next-Generation Coarse-Grained Modeling Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This talk presents the new paradigms for understanding the principles of statistical mechanics underlying bottom-up coarse-grained modeling and for the faithful construction of multiscale models of molecular soft matter. |
Jaehyeok Jin; |
| 121 | Real-time TDDFT for Complex Systems and Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will start by discussing our method development effort, particularly how massively-parallel computers are used to investigate electron dynamics in large complex systems like DNA solvated in water under ion irradiation. |
Yosuke Kanai; |
| 122 | Exchange-correlation Functionals for Noncollinear Spin Density Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present new semilocal exchange and correlation energy functionals for spin density functional theory (SDFT). |
Nicolas Tancogne-Dejean; Carsten Ullrich; |
| 123 | Approximate Exchange-correlation Energy from Model Green’s Functions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we derive a Galitskii-Migdal formula to extract the exchange-correlation (XC) energy from exact and model Green’s functions. |
Steven Crisostomo; Kieron Burke; |
| 124 | A DFT Analysis of A Covalent Organic Donor-acceptor-radical Molecule Used for Quantum Teleportation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present the electronic structure and analyze charge transfer excited states of a recently studied[1] D-A-R molecular system using density functional theory. |
Pedro Medina Gonzalez; Rajendra Zope; Mark Pederson; Tunna Baruah; |
| 125 | TDDFT-as(p): A Series of High Accuracy Semi-empirical TDDFT Model Using Minimal Auxiliary Basis Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report a general strategy to efficiently approximate Time-Dependent Density Functional Theory (TDDFT) calculations of molecular response properties such as UV absorption spectra. |
ZEHAO ZHOU; Shane Parker; Fabio Sala; |
| 126 | Hubbard Clusters As Testing Grounds for Noncollinear Spins in (TD)DFT Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We advocate for the use of a half-filled 5-site Hubbard cluster in DFT testing of orbital-dependent xc functionals, including spin-orbit coupling induced geometric frustrations. |
Daniel Hill; Carsten Ullrich; Justin Shotton; |
| 127 | Description of The Interaction of Light and Matter Using The Time-dependent Density Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I present our recent work on the interaction of light and matter using the Time-Dependent Density Functional Theory (TDDFT). |
Kalman Varga; |
| 128 | Modern Exact Two-component Hamiltonians for Relativistic Quantum Chemistry and Physics: Two-electron Picture-change Corrections Made Simple Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Based on atomic mean-field (amf) SCF quantities, we present two simple, yet computationally efficient and numerically accurate matrix approaches to correct scalar-relativistic and spin-orbit two-electron picture-change corrections (PCs) arising within an exact two-component (X2C) Hamiltonian framework. |
Michal Repisky; Stefan Knecht; Hans Jørgen Aagaard Jensen; Trond Saue; Lukas Konecny; |
| 129 | Quantum Model of Propagating Plexcitons in Two-Dimensional Semiconducting Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we present a quantum model of the coupling between 2D mobile excitons and mobile surface plasmon polaritons, where both physical states are treated quantum mechanically. |
Martin Mosquera; Juan Marmolejo-Tejada; Nicholas Borys; |
| 130 | Plasmons and Excitons in Pd-doped Ag Nanoparticles from An Ab Initio GW-BSE Approach Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we study Pd-doped Ag nanoparticles of up to 147 atoms with varying dopant levels, including e-h interactions, through the first-principles GW plus Bethe-Salpeter equation (BSE) approach. Applying new low-rank approximations and spectral folding techniques to accelerate these calculations, we can directly obtain excited states of nanoparticles capturing both plasmonic and excitonic effects. |
Emma Simmerman; Aaron Altman; Supavit Pokawanvit; Felipe da Jornada; |
| 131 | Modeling Ultrafast Photoinduced Dynamics of Adsorbates on Metals with Machine Learning Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will present theoretical approaches for modeling the dynamics of molecules on metal surfaces induced by short laser pulses. |
Ivor Loncaric; |
| 132 | Effect of A Solute on Critical Opalescence in A Binary Liquid Mixture Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Despite the chemical diversity of the substances chosen, we have observed the suppression of critical opalescence without any exceptions. |
Xingjian Wang; James Baird; Christopher Lyons; |
| 133 | Vibrational Energy Levels and Predissociation Lifetimes of The A2Σ+ State of SH/SD Radicals By Photodissociation Spectroscopy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Transfer, 186, 221 (2016)], which gives vibrational origins and linewidths of the rovibrational levels of the A 2Σ + state. The linewidths (≥ 1.5 cm −1) of the SH A 2Σ + v’ = 3-7 and SD A 2Σ + v’ = 2-8 states are characterized for the first time in this work, demonstrating that these levels undergo rapid predissociation with lifetimes on the order of picosecond. |
Jingsong Zhang; Yuan Qin; Xianfeng Zheng; Yu Song; Ge Sun; |
| 134 | Cyanophenylalanine Structural Reconfiguration Induced By Ion Binding: Magnesium-specific Nitrile Chelation Motif in M2+ Complexes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We characterize the spectral and structural response of para-cyanophenylalanine to well-controlled changes in electrostatic environment by collecting infrared spectra of the cold (~10 K), isolated ion alone and in complex with different divalent cations. |
Sean Edington; Ahmed Mohamed; Mark Johnson; |
| 135 | Determination of The Size-Dependent Temperature Onsets for Long Range, Water-Mediated Proton Transfer in Microhydrated 4-Aminobenzoic Acid Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we report the temperature onset for spontaneous transfer of a proton between the two isomers (protomers) formed upon protonation of 4-aminobenzoic acid (H +4ABA). |
Thien Khuu; Santino Stropoli; Abhijit Rana; Sean Edington; Mark Johnson; |
| 136 | Two-photon Dissociation Dynamics of The Mercapto Radical Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Two-photon dissociation dynamics of the SH/SD radicals are investigated using the high- n Rydberg atom time-of-flight (HRTOF) technique. The H/D( 2S) + S( 1D) and H/D( 2S) + S( … |
Jingsong Zhang; Yuan Qin; Xianfeng Zheng; Yu Song; Ge Sun; |
| 137 | Polymer-like Modes in Shear Mechanical Spectra of Phenylpropanols: The Influence of Hydrogen-bonded Structures Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a dielectric and shear mechanical study of 1-propanol and three phenylpropanols. |
Mathias Mikkelsen; Jan Gabriel; |
| 138 | Recent Developments in The Implementation of The RT-EOM-CC Green’s Function Approach Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we report the implementation of RT-EOM-CC with single and double excitations within the Tensor Algebra for Many-body Methods (TAMM) infrastructure. |
Fernando Vila; Himadri Pathak; Ajay Panyala; Bo Peng; Nicholas Bauman; Erdal Mutlu; John Rehr; Karol Kowalski; |
| 139 | Comparative Study of The Thermal Properties of 10W30 Engine Oil at Various Temperatures By Addition of Nano-particles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, the effect of TiO 2 and Fe 2O 3 nano-particles concentrations 0.05 wt%, 0.1 wt% and fullerene (C 60) nano-particle concentration 0.01 wt% on 10W30 engine oil were examined at different temperature values (30 – 120 ?) |
Chanaka Galpaya; |
| 140 | Single-molecule Vibrational Investigation in Solution with Fluorescence-encoded Infrared Spectroscopy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We describe a new approach, fluorescence-encoded infrared (FEIR) spectroscopy, that couples IR-vibrational absorption to a fluorescent electronic transition to achieve high-sensitivity vibrational detection in solution with conventional far-field optics. |
Lukas Whaley-Mayda; Abhirup Guha; Andrei Tokmakoff; |
| 141 | Characterizing Protein-surface and Protein-nanoparticle Conjugates: Activity, Binding, and Structure Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We highlight examples of how an informed understanding of the bio-bio interface leads directly to the advancement of protein-based materials and technology. |
Lauren Webb; |
| 142 | Wavefunction Embedding for Molecular Polaritons Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will discuss the implementation and porformance of the QED-CC-in-QED-SCF embedding method by studying methyl transfer reaction, proton transfer reaction, as well as protonation reaction in a complex environment. |
Fabijan Pavosevic; |
| 143 | Non-thermal Vibrational Activation of Reactants in Plasmon Assisted Chemical Reactions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, a quantitatively validation at the level of molecular quantum states is currently missing. In this talk, I will present our recent spectroscopic studies on metal-bound reactants, which proves the non-thermal vibrational molecular excitations caused by plasmons: We find that such a plasmon- induced vibrational excitation causes hyper-thermal vibrational population distribution of a specific molecular vibrational mode, and bring significant population in overtone-excited states. |
Zee Hwan Kim; |
| 144 | Order from Disorder: Guiding Nanoscale Crystallization of Amorphous Solids Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Interfaces, stress, and precrystalline order have important roles in the nanoscale crystallization of amorphous solids. Crystallization processes at this scale impact fields … |
Paul Evans; |
| 145 | Reduced Scaling Electronic Structure Methods in CFOUR: Theory, Implementation, and Open-Source Software Components Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk we provide an overview of the methods themselves, their implementation in CFOUR, and the reusable and open-source software components which we have developed. |
Avdhoot Datar; Devin Matthews; |
| 146 | Block2: An Open-source Library That Extends The Boundary of The Application of Ab Initio Density Matrix Renormalization Group Methods Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk I will summarize our recent efforts on the development of an open-source ab initio density matrix renormalization group (DMRG) implementation called block2, which is focused on the easy combination of the highly accurate and scalable DMRG methods with other electronic structure methods such as CCSD, DMET, DMFT, MRCI, and MRPT. |
Huanchen Zhai; Henrik Larsson; Zhi-Hao Cui; Tianyu Zhu; Seunghoon Lee; Rohit Dilip; Ruojing Peng; Garnet Chan; |
| 147 | SEAMM, An Open-source Simulation Environment for Molecular and Atomistic Modeling Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This talk will present SEAMM – a Simulation Environment for Atomistic and Molecular Modeling – which is an open-source environment for CMS simulations with an emphasis on ease-of-use, productivity, interoperability, reproducibility, and replicability. |
Paul Saxe; Jessica Nash; |
| 148 | Low-depth VQE Approach to Quantum Chemistry on A Quantum Computer By Combining Exact UCC Factors with Taylor Series Expansions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Near equilibrium, the Taylor series expansion often works well without the need to include any exact factors; as the molecule is stretched and correlations increase, we find only a small number of factors need to be treated exactly. In this talk, we will provide a progress report on how we are implementing this strategy. |
Jeremy Canfield; |
| 149 | Relativistic Quantum Chemistry Workflow in PySCF and Dice Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: PySCF (available at https://github.com/pyscf/pyscf) is an electronic structure package which has the capability to treat 4-component, 2-component as well as scalar relativistic … |
Xubo Wang; |
| 150 | Unitary Coupled Cluster State Preparation Using A Sparse Wavefunction Circuit Solver Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: 2021, 17, 841-847] that allows for efficient UCC optimizations on classical hardware, we can study molecular electronic structure problems employing the UCC ansatz with up to 64 qubits. In this presentation, we will present results using our approach and discuss strategies for incorporating this implementation for algorithms involving near-term quantum computers. |
Wayne Mullinax; Norm Tubman; |
| 151 | The XtalOpt Evolutionary Algorithm for Crystal Structure Prediction Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this contribution we outline the XtalOpt evolutionary algorithm (EA) that has been developed for finding the global minimum structure, and important local minima without experimental information [1-3]. |
Eva Zurek; |
| 152 | Elucidating The Mechanisms of Synthesis of Zeolites Using Data Science and Molecular Simulation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This presentation will discuss our current work using molecular simulations and machine learning to elucidate what is the smallest size of nanozeolite that can be synthesized, and at which stage zeolitic order emerges from the synthesis mixture, the roles of nucleation and growth in the selection of zeolite polymorphs. |
Valeria Molinero; Subramanian Sankaranarayanan; Debdas Dhabal; Andressa Bertolazzo; Suvo Banik; Henry Chan; Carlos Chu-Jon; Aditya Koneru; Sukriti Manna; |
| 153 | Novel Analysis of Structural Dynamics of Small Bimetallic Clusters Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Results of a computational study of the complexities of structural dynamics in small bimetallic clusters based on fitted semiempirical potentials will be presented and analyzed. … |
Darya Aleinikava; Julius Jellinek; |
| 154 | A Nonadiabatic Generalized-dividing-surface Instanton Rate Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduce a new instanton approach rigorously derived from the generalized flux-flux correlation formulation of rate theory [4]. |
Rhiannon Zarotiadis; Joseph Lawrence; Jeremy Richardson; |
| 155 | Middle Scales of Complex Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We know the governing equations for atoms, though we can’t necessarily keep track of every atoms or describe how they assemble into molecules, aggregates, and even larger structures of a cell. |
Rigoberto Hernandez; |
| 156 | Realizability of Iso-$g_2$ Processes Via Effective Pair Interactions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We study the realizability problem of the nonequilibrium iso-$g_2$ process, i.e., the determination of density-dependent effective potentials that yield equilibrium states in which $g_2$ remains invariant for a positive range of densities. |
Haina Wang; Frank Stillinger; Salvatore Torquato; |
| 157 | A Differential Lithium Isotope Effect on Amorphous Calcium Phosphate Formation at The Nanoscale Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we demonstrate using a combination of in vitro experimental methods that the prenucleation and aggregation behavior of amorphous calcium phosphate is differentially influenced by two isotopes of lithium, 6Li and 7Li. |
Manisha Patel; Joshua Straub; Matt Helgeson; Matthew Fisher; Mesopotamia Nowotarski; |
| 158 | Deep Learning Potential Molecular Dynamics Simulation of Chemical Conversion-Absorption Coupling of CO2 at Air-Reactive Deep Eutectic Solvent Interface Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we develop a deep learning potential (DLP) to investigate the absorption and reaction of CO 2 at the air-DES interface (DES: 1-ethyl-3-methylimidazolium 2-cyanopyrrolide ([Emim][2-CNpyr]) and ethylene glycol (EG)). |
Yuhua Duan; Manh Tien Nguyen; Qing Shao; Yueh-Lin Lee; Fan Shi; |
| 159 | Atomic Graph-based Symmetry Recovery for Machine Learning Force Fields Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we develop a data-driven symmetry search method based on molecular graphs for revealing relevant symmetries in molecules and materials. |
Anton Charkin-Gorbulin; Igor Poltavsky; Alexandre Tkatchenko; |
| 160 | Complete Machine Learning Description of Chemical Reactions in Solution Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we propose to combine a MLP method devised in the team along with a machine learning CV to accurately study the properties of a benchmark chemical reaction in solution with ab initio accuracy and state of the art CV. |
Timothée Devergne; Leon Huet; Théo Magrino; Arthur France-Lanord; Fabio Pietrucci; A. Marco Saitta; |
| 161 | Improving Physically Predictive Force Field By Adding Many Body Effect Corrections with Machine Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: As is well known, the important determinant of the performance of a lithium-ion battery is the association of anions and lithium-ions. These properties can be predicted through molecular dynamics simulation, but developing a high-accuracy prediction model remains a challenge due to the problem that the size of lithium ions is too small. |
Seungwon Jeong; Chang Yun Son; |
| 162 | Interpretation of Autoencoder-learned Collective Variables Using Morse-Smale Complex: An Application on Molecular Trajectories Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we constructed a framework that 1. |
Shao Chun Lee; Y Z; |
| 163 | Overcoming Delocalization and Static Correlation Errors and Describing Photoemission and Optical Excitation with Ground State DFT Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We will report our development of the localized orbital scaling correction (LOSC) in overcoming systematic delocalization and static correlation errors and development of DFT for describing photoemission and optical excitation with ground state DFT calculations. |
Weitao Yang; |
| 164 | Curvature and Unit-cell Periodicity in The Localized Orbital Scaling Correction for Bulk Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report here the development of an ab initio linear-response LOSC method for periodic boundary conditions. |
Jacob Williams; Weitao Yang; |
| 165 | Quantum Learning from Element 118 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a general method for generating starting FODs using C3V symmetry for all noble gases, including Og (Z=118). |
Alexander Johnson; Kusal Khandal; Kushantha Withanage; Mark Pederson; |
| 166 | Density Corrected SCAN Functional in Water Clusters Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The main hurdle of Kohn-Sham Density Functional Theory (DFT)[1,2] is finding the exact exchange-correlation contribution to energy. |
Pradeep Bhetwal; Saswata Dasgupta; Chandra Shahi; John Perdew; Francesco Paesani; |
| 167 | Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To this end, we use three self-interaction correction (SIC) approaches that include the the Perdew-Zunger (PZSIC) 1 approach,orbital (OSIC) 2 and local scaling methods (LSIC) 3. |
Prakash Mishra; Yoh Yamamoto; Po-Hao Chang; Duyen Nguyen; Juan Peralta; Tunna Baruah; Rajendra Zope; |
| 168 | Energetics of Transition Metal Molecules Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: A first step to addressing this problem would be to identify the sources of errors within DFT, which can be divided into density and functional-driven errors. In this talk, we discuss the roles of these errors in the description of the energetics of transition metal molecules and suggest a possible solution to this “grand challenge”. |
Rohan Maniar; John P. Perdew; |
| 169 | Self-consistent Implementation of Locally Scaled Self-interaction-correction Method Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a self-consistent implementation of LSIC within the FLOSIC scheme. |
Yoh Yamamoto; Tunna Baruah; Po-Hao Chang; Selim Romero; Rajendra Zope; |
| 170 | Revisiting The Density-corrected SCAN Calculations for Neutral and Aqueous Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We find that the remarkable accuracy of DC-SCAN probably comes from the error cancellation, suggesting density-overcorrection rather than a correction from the Hartree- Fock density. |
Chandra Shahi; Aaron Kaplan; John P. Perdew; |
| 171 | Spin-state Energy Differences of Octahedral Fe(II) Complexes Using Self-interaction-corrected Methods Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The quasi self-consistent LSIC method with the simplest LSDA functional gives the correct sign of SSG for all ligands with a mean absolute error (MAE) of 0.56 eV, comparable to that of CCSD(T) (MAE = 0.49 eV). |
Selim Romero; Tunna Baruah; Rajendra Zope; |
| 172 | Nonlinear Effects in Many-body Van Der Waals Interactions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we propose a generalized coupled dipole method that includes the atomic structure and the atomic linear and nonlinear polarizabilities on an equal footing. |
Lilia Woods; |
| 173 | Density Matrix Renormilization Group and Pair-Density Functional Theory for Molecular Excited States Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we investigate the performance of DMRG on a broad and diverse dataset of vertical excitation energies, and propose diagnostics for identifying when the DMRG ansatz has converged to an inaccurate local minima or when more orbitals need to be included in the active subspace. |
Daniel King; Zihan Pengmei; Laura Gagliardi; |
| 174 | Understanding Density Driven Errors Via Reaction Barrier Heights Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Instead, we have found and used three totally non-local functionals (the SCAN 50% global hybrid, the range-separated hybrid LC-PBE, and SCAN-FLOSIC) and their self-consistent densities as proxies. |
Raj Sah; Aaron Kaplan; Chandra Shahi; Pradeep Bhetwal; John P. Perdew; |
| 175 | Self-interaction Correction for Solvated Anions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Through the use of the Perdew-Zunger self-interaction correction (PZSIC), within the novel Fermi-Löwdin-orbitals (FLOSIC method) implementation, physically meaningful orbital energies can be obtained for anionic systems. We show this by applying the FLOSIC method to the extreme case of a trianionic Cr complex embedded in a water cluster. |
Kushantha Withanage; Yoh Yamamoto; Priyanka Bholanath Shukla; Alexander Johnson; Zahra Hooshmand Gharehbagh; Karl Johnson; Rajendra Zope; Tunna Baruah; Juan Peralta; Koblar Jackson; Der-you Kao; Mark Pederson; |
| 176 | Using Photons to Influence Catalysis on Supported Metal Catalysts Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Given that modern LEDs are efficient, cheap, and programmable with on-times of sub-ms to sec and frequencies > 100 MHz, this work suggests that photon promoted or mediated chemistry may offer interesting opportunities for promoting the sustainability of chemical conversion processes. In this talk I will highlight some of our work in this area and provide some thoughts on opportunities and challenges with using light to promote or drive chemistry on supported metal catalysts. |
Phillip Christopher; |
| 177 | Monitoring Nanoscale Optical Excitation and Energy Transfer with Optically Coupled Electron Microscopy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The results presented in this talk are expected to yield insight into other applications of modified plasmonic nanomaterials, namely photocatalysis. |
Dayne Swearer; Haihua Liu; |
| 178 | Plasmon-Generated Hot Holes for Water Oxidation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Herein, we discover that during the non-radiative plasmon decay, the interband excitation rather than the intraband excitation generates energetic hot holes that enable to drive the water oxidation at the Au/TiO 2 interface. |
Wei David Wei; |
| 179 | Magnetic and Plasmonically Active Supports for Singlet Oxygen Photocatalysis Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk I will focus on the work we did towards enhancing the properties of photocatalysts in the context of organic transformation. |
Audrey Moores; |
| 180 | The Light Stuff: Enabling Sustainable Chemical Manufacturing with Atomically-Optimized Photocatalysts Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present our research advancing plasmon photocatalysis from the atomic to the reactor scale. |
Jennifer Dionne; |
| 181 | Promoting Plasmonic Photocatalysis with Ligand-Induced Charge Separation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we demonstrate an enhancement of the photocatalytic reduction reaction of gold ions on gold nanorods coated with Polyvinylpyrrolidone (PVP). |
Wei-Shun Chang; Ben Roche; Tamie Vo; Vidhi Singla; |
| 182 | The Role of Surfactants in Colloidal and Electrochemical Syntheses of Palladium Tetrahexahedra Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have developed a colloidal synthesis of monometallic palladium tetrahexahedra (THH) in a cetyltrimethylammonium bromide (CTAB) surfactant and have observed that the successful formation of THH is dependent on the type and lot number of the CTAB. |
Gabriel Halford; |
| 183 | Plasmon Enhanced Deposition of Single Atom Catalysts Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We developed a noble method to synthesize single atom nickel catalysts using the plasmon enhanced photo-deposition method. |
Sanchari Chowdhury; Pabitra Choudhury; Keeniya-Gamalage-Gehan C. De Silva; Naomi Helsel; Tucker Burnett; |
| 184 | Modulating Plasmon-mediated Chemical Reaction By Electrode Potential on Copper Nanoelectrode Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will present the SERS studies of PMCRs on electrochemically etched copper nanoelectrodes (CuNE) as tunable, reliable, and efficient electrochemical SERS (EC-SERS) substrates. |
Govinda Ghimire; Jin He; |
| 185 | Plasmon-Driven Reconfiguration of Metal Nanoparticle Defect Structure Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report a visible light-driven approach for converting planar-twinned Ag triangular prisms into multiply twinned Ag icosahedra. |
Michelle Personick; Gianna Argento; Dylan Judd; Leila Etemad; |
| 186 | Particles at Membranes – Shape, Deformability, and Activity Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Endo- and exocytosis is used to shuttle large molecules and small vesicles in and out of the cell; harmful objects like viruses and nanoparticles invade the cell by passing the membrane barrier; cytoskele- tal filaments and bacteria push actively and can strongly deform the membrane [1]. In order to elucidate some basic physical mechanisms in this broad field of membrane remodelling and cell activity, I will focus on two topics: (i) The wrapping of (non-spherical) soft particles by membranes [2], and (ii) The effect of active filaments and particles in vesicles and cells on their shapes, fluc- tuations, motility, and self-steering (in response to environmental cues) [3,4]. |
Gerhard Gompper; Thorsten Auth; Jiarul Midya; Dmitry Fedosov; |
| 187 | Engineering of Evanescent Field in Plasmonic Nanostructure Integrated Tapered Optical Fibers Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Tapered optical fibers (TOFs) have mitigated the issue of exponential decrement of the evanescent field across the diameter of the cladding in conventional optical fiber; thereby … |
Debanita Das; Anuj singh; Alison Funston; ANSHUMAN KUMAR; |
| 188 | Measurement of Entropy Change of A Half-cell Electrochemical Reaction Using Multi-harmonic ElectroThermal Spectroscopy (METS) Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we describe our newly established electrochemical method: Muti-harmonic Electrothermal Spectroscopy (METS) and explain how it can be used to resolve the entropy change at individual electrochemical electrodes. |
Divya Chalise; Ravi Prasher; Venkat Srinivasan; Sean Lubner; Sumanjeet Kaur; |
| 189 | The Origin of Amphipathic Nature of Short and Thin Pristine Carbon Nanotubes – A Fully Recyclable 1D Emulsion Stabilizers for Green Chemistry Applications Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Pristine CNT processing based on water and inexpensive n-alkanes within a low energy regime would constitute an important step towards greener technologies. Therefore, we quantitatively assess structural CNT components, placing various CNTs on the scale from hydrophobicity to hydrophilicity. |
Karolina Milowska; Slawomir Boncel; Anna Kuziel; Mike Payne; Heather Greer; Artur Terzyk; Aleksandra Cyganiuk; Emil Korczeniewski; |
| 190 | Image Charge Effects Under Metal and Dielectric Boundary Conditions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we demonstrate and systematically compare the image charge effects under metal and dielectric boundary conditions (BCs), based on a renormalized Gaussian fluctuation theory. |
(Edmond) Tingtao Zhou; Zhen-Gang Wang; |
| 191 | Nanoreactor Active Learning: Discovering Chemistry with A General Reactive Machine Learning Potential Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we develop a general reactive MLIP through unbiased active learning with a nanoreactor molecular dynamics inspired sampler. |
Richard Messerly; Justin Smith; Shuhao Zhang; Nick Lubbers; Olexandr Isayev; Sergei Tretiak; Ben Nebgen; Kipton Barros; Ryan Jadrich; |
| 192 | Nonequilibrium Free-energetics of Confined Active Filaments from Variational Time Reversal Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Experimental observation and theoretical modeling link the epigenetic regulatory functions of chromatin to activity-driven processes operating far from thermodynamic equilibrium that carefully tailor the multiscale organization of chromatin. To elucidate a clearer picture of this interplay between activity and structure, we develop a quantitative understanding of how active forces drive the steady state nonequilibrium fluxes between metastable structural-dynamic motifs of a confined active filament. |
Jorge Rosa-Raíces; David Limmer; |
| 193 | Sparse, Active Learning of Stochastic Differential Equations from Data Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: A robust method is proposed for the sparse solution of the inverse problem related to the inference of differential equations governing deterministic and stochastic systems. |
Benedikt Sabass; |
| 194 | Effects of Many-body Dispersion Interactions on Phase Transitions of Coarse-grained Polymers Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In particular, since MBD predicts an increased effective interaction range which depends on the global configuration of the system, we anticipate enhanced cooperativity in conformational changes of polymers. Here, we adapt microcanonical inflection point analysis [2] to characterize these effects in phase transitions of small, flexible model polymers. |
Benedikt Ames; Mario Galante; Matteo Gori; Alexandre Tkatchenko; |
| 195 | Machine Learning Enhanced Computational Reverse-engineering Analysis for Scattering Experiments (CREASE) of Soft Materials to Establish Structure-property Relationships Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will present how we use machine-learning enhanced CREASE to analyze SAS results from binary mixtures of spherical nanoparticles with varying composition, nanoparticle size distribution, and extent of mixing/aggregation. |
Arthi Jayaraman; Christian Heil; |
| 196 | Stefan-Maxwell Diffusivities in Concentrated Multi-species Transport, and The Onsager’s Regression Hypothesis Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We investigate a lesser-known computational method for determining Stefan-Maxwell diffusivities that is better suited to the concentrated-solution regime. |
Maxim Zyskin; Charles Monroe; |
| 197 | Collective Dynamics of Glass-Forming Liquids in Two and Three Dimensions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: At lower temperatures, wavenumber-independent non-hydrodynamic modes emerge at long times. Such a connection between dynamic crossover and mesoscopic collective dynamics in 3D simualtions is critically tested in 2D systems and the results will be discussed in this talk. |
Yangyang Wang; Michael Jacobs; Zhiqiang Shen; Jan-Michael Carrillo; Bobby Sumpter; |
| 198 | Stability Study on Anion Exchanged Donor-Acceptor Based Co-polymers Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The main aim of this work is to study the degradation of SP films that are doped with FeCl 3 vs that are anion exchanged. |
Meghna Jha; |
| 199 | Bottom-up Coarse-graining Scheme for The Preservation of Relevant Slow Degrees of Freedom in Soft Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We make the argument that in soft matter contexts correct physical behavior corresponds to reproducing the long-time dynamics of a system.Thus, the retained degrees of freedom should correctly capture the rare-event transitions relevant for the long-time dynamics. Here, we propose a bottom-up coarse-graining scheme that correctly preserves the relevant slow degrees of freedom, and we test this idea for systems of increasing complexity. |
David Rosenberger; Frank Noe; Cecilia Clementi; Andreas Bittracher; Clark Templeton; Wangfei Yang; Feliks Nüske; |
| 200 | Harnessing GPU-Enhanced Simulations for Efficient DFTB Metadynamics of Biochemical Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The use of metadynamics to probe the thermodynamics of large chemical systems is computationally prohibitive due to the extensive sampling required to simulate the large degrees of freedom in these systems. To address this computational bottleneck, we utilize a heterogeneous CPU+GPU-enhanced density functional tight binding (DFTB) approach on Microsoft’s Azure cloud platform to efficiently calculate the thermodynamics and metadynamics of biochemical systems. |
Anshuman Kumar; Pablo Arantes; Aakash Saha; Giulia Palermo; Bryan Wong; |
| 201 | Protein and Coupled Solvent Dynamics of Oligomeric and Fibrillar Α-Synulein Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: α-Synuclein (αS) is a protein that has an unspecified functional role in neurotransmitter release in brain neurons, and dysfunction associated with Parkinson’s disease (PD). 1 … |
Katie Whitcomb; Kurt Warncke; |
| 202 | Methodological Advances in Training Bottom-up Neural Network Coarse-grained Force-fields Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We here discuss two new methodological advances related to creating bottom-up coarse-grained neural network force-fields from reference atomistic data. |
Aleksander Durumeric; Frank Noe; Andreas Kraemer; Cecilia Clementi; |
| 203 | Construction of Phase Diagram for Binary Polymer Blend with Unsupervised Machine Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we obtain the phase diagram of complex fluids using unsupervised machine learning (ML) methods. |
Inhyuk Jang; Arun Yethiraj; |
| 204 | Efficient Sampling of Equilibrium Distributions with Scalable Autoregressive Flow Models Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The autoregressive model can be trained on only parts of the system and autoregressively generate configurations of the entire system. |
Sherry Li; Grant Rotskoff; |
| 205 | Neural-Network Pauli Repulsion Potentials for Density-Functional Tight Binding for Large Molecular Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our study thus provides valuable insights for the fast access to reliable property calculation of diverse molecular systems. |
Leonardo Medrano Sandonas; Mirela Puleva; Martin Stoehr; Alexandre Tkatchenko; |
| 206 | On Chip Sensing of Biochemical Molecules with GaAs PIN Diodes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We demonstrate that Schottky contacted GaAs PIN conducting diode can be used as a viable sensor for detecting biochemically relevant molecules. |
Jonathon M. Cain; Abdel F. Isakovic; Christopher Alpha; Tamador Alkhidir; Deborah Gater; |
| 207 | First-principles Study of Second-order Nonlinear Susceptibility of Water Adsorption Layer on Pt(111) Surface Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: [1] The aim of this study is to establish calculation of χ (2) by first-principles method and to obtain χ (2) spectra of Pt(111)/H 2O layers. |
Jun Haruyama; Toshiki Sugimoto; Osamu Sugino; |
| 208 | First-principles Investigations of Interfacial Effect Induced By Spontaneous Polarization of ABO3 on Magnetic Anisotropy Energy of Fe Layer Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: As a potential way of reducing the spin-switching energy, we explored the effects of ferroelectric (FE) materials on the magnetic properties of ferromagnetic (FM) materials using first-principles density functional theory. |
Dameul Jeong; SEOUNGHUN KANG; Young-Kyun Kwon; |
| 209 | Synthesis and Exploration of Heusler Intermetallics As Potential Catalysts Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: The ternary intermetallic Heusler alloys, comprising the formula X 2YZ (X and Y are transition metals, while Z is a p-block element), can be found in a wide range of elemental … |
Md. Fahel Bin Noor; Nusrat Yasmin; Tiglet Besara; |
| 210 | Temperature Dependence of Nuclear Quadrupole Resonances in 235U-depleted Cs2UO2Cl4 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we report zero field 35Cl nuclear quadrupole resonance (NQR) for 235U-depleted Cs 2UO 2Cl 4. |
Sejun Park; Eric Walter; Robert Surbella; Chuck Soderquist; Gabriel Hall; Sergey Sinkov; Herman Cho; |
| 211 | Pd6, Ag8, and Pd6/Ag8 Particles Supported on Pristine Graphene-like Cluster: A DFT Cluster Approach Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: After the geometry optimization, we observed that the cluster remained planar. |
Carlos Quintanar; |
| 212 | Ab Initio Calculation of Surface-Controlled Photocatalysis in Multiple-Phase BiVO4 Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Bismuth vanadate (BiVO 4) is one of the semiconductors that are often used for photoelectrochemical water splitting, because of its low band gap and various crystalline phases. … |
Wenyu Zhang; Qiang Gu; Jia Shi; |
| 213 | Isosteric Heat of Adsorption for Carbon Dioxide on Biochar Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We found that the isosteric heat of adsorption for carbon dioxide on the Biochar is of the order of 300 meV. |
Saikat Talapatra; Brice Russell; Nathanial Smith; Xingmao Ma; Aldo Migone; |
| 214 | Elucidating Trivalent Ion Adsorption at Floating Carboxylic Acid Monolayers Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We study trivalent neodymium adsorption on floating arachidic acid films at the air-water interface by two complementary surface specific probes, sum frequency generation (SFG) spectroscopy and X-ray fluorescence near total reflection (XFNTR). |
Ahmet Uysal; Srikanth Nayak; Raju Kumal; |
| 215 | First-principles Simulations of Vibrational Spectra of Electrified Si/water Interfaces Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our analysis in terms of effective polarizabilities reveals differences in hydrogen bonding between the pristine and electrified interface, as well as differences in molecular orientation. |
Zifan Ye; Giulia Galli; |
| 216 | Realizing High Thermoelectric Conversion Efficiency in P-type AgSbTe2 Alloys Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Thermoelectric generators enable the direct conversion between heat and electricity, having applications both for refrigeration and power generation. The flourishing growth of … |
YU ZHANG; Bed Poudel; Amin Nozariasbmarz; WENJIE LI; Andreu Cabot; Shashank Priya; |
| 217 | Dispersion-induced Non-Markovian Effects for Emission Spectra of Exciton-plasmon Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We study the role of non-Markovian effects, originating from optical dispersion of metal dielectric function, in the emission spectrum of a quantum emitter resonantly coupled to a surface plasmon in a metal-dielectric structure as the system transitions to strong coupling regime. |
Tigran Shahbazyan; |
| 218 | Impact Synthesis of Prebiotic Organophosphoric Compounds in Schreibersite Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Schreibersite could have acted as both a source of elemental phosphorus and as a catalyst, and the hostile conditions on early Earth could have accelerated its degradation in different environments. By means of ab initio molecular dynamics calculations, we characterize Fe 3P schreibersite in its bulk phase and we investigate the stability of its low Miller index surfaces. |
RICCARDO DETTORI; |
| 219 | Super-resolution Imaging of Molecular Adsorption on Single Metal Nanoparticles Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: This talk will first give a brief introduction to the single-molecule fluorescence approaches to image catalytic reactions on single metal nanoparticles at super-optical … |
Peng Chen; |
| 220 | Super-Resolution Imaging of Corrosion By Single Molecule Fluorescence Microscopy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have demonstrated that redox-sensing molecules that have become fluorescent either by receiving an electron at the cathode or a metal ion at the anode can be detected at the single molecule scale and can quantify corrosion rates. |
Anuj Saini; Lydia Kisley; |
| 221 | Characterizing The Fluorescence of Single Chiral Molecules in The Near Field of Gold Nanoparticles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will discuss the intensity and localization distributions of single-molecule fluorescence near plasmonic Au nanoparticle substrates. |
Saaj Chattopadhyay; Julie Biteen; |
| 222 | Cavity-enhanced Dynamic Light Scattering of Single Proteins Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Microscale optical fiber based Fabry-Pérot cavities (FFPCs) provide a fully integrated route towards high sensitivity, label-free single-molecule measurements in the solution-phase. In this work we exploit both the small mode volume and high Q-factor of high reflectivity biconcave FFPCs to measure Purcell enhanced Rayleigh scattering from single proteins down to 1 kDa as they undergo Brownian motion in aqueous solution with 10 μs sampling rate. |
Lisa-Maria Needham; Julia Rasch; Beau Schweitzer; Cecilia Vollbrecht; Carlos Saavedra; Daniel Sole-Barber; Alex Fairhall; Randall Goldsmith; |
| 223 | Metallic Bullseye Nanostructured Arrays As A Highly Active Surface Enhanced Raman Scattering (SERS) Substrate for Detection of Streptavidin/biotin Assemblies Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This study shows good quality spectra testing with streptavidin/biotin functionalized over the bullseye nanostructured arrays. |
Ziqi Li; |
| 224 | Charge Vs. Energy Transfer in Plasmonic Nanoparticles Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Because of the high absorption cross-section of plasmonic nanoparticles, they have exciting potential applications as photocatalysts. One barrier to this goal is that it is … |
Christy Landes; |
| 225 | Characterization of Novel Gold Nanoparticles Throughoptical Spectroscopy and Convolutional Neural Networks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our work suggests polymer pen lithography as a promising synthesis approach for plasmonic nanoparticles and offers an efficient way to study their properties. |
Niklas Gross; |
| 226 | Magneto-plasmonic Nanoparticles for Optical Sensing of Contaminants of Emerging Concern Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work is focused on the development of an optical technique based on a total internal reflection configuration with the use of colloidal core-shell nanoparticles for the sensing of organic pollutants in freshwater. |
Carlos Marquez; |
| 227 | Statistical Analysis of NIR to Visible Upconversion Luminescence from Single NaYF4:Yb3+,Tm3+ Nanoparticles on Nanocavity Arrays and Nanowire Substrates Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We use single particle spectroscopic imaging and statistical analysis to assess the plasmonic enhancement of NIR-to-visible upconversion luminescence (UCL) from single β-NaYF 4:Yb 3+:Tm 3+upconverting nanoparticles (UCNPs) supported on substrates consisting of random arrangements of Ag nanowire composites (NWCs) and Au nano-cavity arrays (NCAs). |
Kim Yip Chiok; Anahita Haghizadeh; Aravind Baride; Steve Smith; Robert Anderson; |
| 228 | Antenna-coupled Infrared Nano-spectroscopy of Intra-molecular Vibrational Interaction Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we study the intramolecular coupling with IR nanospectroscopy in small ensembles in an IR-resonant nanoantenna coated with a molecular monolayer of a metal-carbonyl complex. |
Roland Wilcken; Jun Nishida; Johan Triana; Aurelian John-Herpin; Hatice Altug; Felipe Herrera; Markus Raschke; |
| 229 | Insights from Single Particle Spectroscopy of Plasmonic Nanostructures Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk I will discuss our recent work on understanding the radiative, non-radiative, chiral, electrochemical, and mechanical properties of individual and coupled plasmonic nanostructures including the generation and transfer of hot electrons to semiconductors as well as to liquids, for applications seeking to harvest light energy with hybrid plasmonic materials. |
Stephan Link; |
| 230 | Characterizing The 1s:E State in The 28Si :77Se+ Spin-photon System By The Equation-of-motion Variational Quantum Eigensolver Method Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work utilizes the equation-of-motion variational quantum eigensolver method to find the energy level of the 1s:E state in the 28Si : 77Se + spin-photon system and examine the causes of low radiative efficiency to identify avenues for improvement. |
Cody Fan; Adam Cobb; Murat Sarihan; Jiahui Huang; Jin Ho Kang; Khalifa Azizur-Rahman; Susmit Jha; Chee Wei Wong; |
| 231 | Electronic Structure Simulations for Batteries and Fuel Cells Using A Quantum Computer Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present the results of our simulations of relevant molecules like LiH and H2O on the IBM System One quantum computer, where state-of-the-art techniques of error mitigation have been employed. |
Konstantin Lamp; Alejandro Somoza; Felix Rupprecht; Marina Walt; Giorgio Silvi; Birger Horstmann; |
| 232 | Exploring Molecular Excited States with A Contracted Quantum Eigensolver Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we introduce a contraction of a projected Schrödinger equation, which provides a necessary and sufficient condition for excited state solutions. |
Scott Smart; Davis Welakuh; Prineha Narang; |
| 233 | Efficient Hamiltonian Encodings for Simulation of Interacting Fermions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a novel general framework to directly relate different fermion-to-qubit encoding schemes, and apply it to ab initio electronic structure Hamiltonians, which reduce the total number of gates for quantum chemistry simulations. |
Jeffery Yu; Yuan Liu; Sina Zeytinoglu; Sho Sugiura; |
| 234 | Two-temperature Model in Plasmonic Nanocrystals with Complex Shapes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we tackle that question by studying the temporal dynamics of several complex-shape gold NCs. |
Oscar Avalos-Ovando; Lucas Besteiro; Artur Movsesyan; Alexandre Govorov; |
| 235 | Design of Molecular Excitonic Circuits for Quantum Computing: Theory and Application to Simple Quantum Algorithms Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present a strategy for controlling the dynamics of excitons by constructing circuits of strongly coupled molecular dyes. |
Maria Castellanos; Adam Willard; |
| 236 | Crystal Structure and Proton Conductivity Behavior of CsH2PO4 Sealed in Small Gas-filled Volumes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have used x-ray diffraction and ac-impedance spectroscopy to investigate the crystal structure and proton conductivity of CsH 2PO 4 (CDP) sealed in small volumes (15 ml and 50 ml) of air or inert gasses at T=250°C. |
Cristian Botez; |
| 237 | Calculation of Ionization Potential of Semiconductor Nanoparticles Using Machine-learning Accelerated Construction of The Self-energy Operator Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we construct the self-energy operator using ensemble learner and apply ML-driver self-energy operator for determination of ionization energies for a series of PbS, CdS, PbSe and CdSe quantum dots. |
Arindam Chakraborty; Chengpeng Gao; Chilukuri Mohan; Nishant Rodrigues; |
| 238 | Quantum Informed Machine-learning Potentials for Modeling CO2 Adsorption in Metal Organic Frameworks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we report the quantum-informed machine-learning force fields (QMLFF) for atomistic simulations of CO 2 in MOFs. |
Binquan Luan; Bowen Zheng; Felipe Oliveira; Rodrigo Ferreira; Mathias Steiner; Grace Gu; Hendrik Hamann; |
| 239 | Comprehensive Exploration of Graphically Defined Reaction Spaces Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we utilized the concept of model reaction to comprehensively explore the reaction space and generated 177k organic reactions involving C, H, O and N atoms. |
Qiyuan Zhao; Michael Woulfe; Lawal Ogunfowora; Sanjay Garimella; Sai Mahit Vaddadi; Dylan Anstine; Olexandr Isayev; Brett Savoie; |
| 240 | TUNING THE IMMISCIBILITY AND DEGREE OF REACTIVITY OF TERTIARY AMINES BY CHANGING THEIR FUNCTIONAL GROUPS: A DFT BASED COMPUTATIONAL STUDY Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we conducted Density Functional Theory (DFT) computations for octanol-water partition coefficient (LogP), HOMO-LUMO gap (ΔE), and study the proton transfer process based on Gibbs free-energy and molecular dynamics simulations on 108 tertiary amines with different functional groups: 36 linear, 36 cyclic and 36 aromatic. |
Juan Lopez-Encarnacion; Eduardo Nicolau; Perla Cruz-Tato; Aleshka Arce-Garcia; |
| 241 | Polariton Enhanced Free Charge Carrier Generation in Donor-Acceptor Cavity Systems By A Second-Hybridization Mechanism Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Thus, our work shows that polaritons can affect the charge separation mechanism and promote free charge carrier generation efficiency, but predominantly on a short timescale after photoexcitation. |
Weijun Wu; Andrew Sifain; Courtney DelPo; Gregory Scholes; |
| 242 | Spectroscopic Probes of Plasmon-driven Chemical Reactions Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Plasmonic materials are highly promising catalysts for driving energetically unfavorable chemical reactions with sunlight, due to their large optical cross sections and ability to … |
Renee Frontiera; |
| 243 | Cavity-Enabled Enhancement of Ultrafast Intramolecular Vibrational Redistribution Over Pseudorotation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Thus, despite controversies of thermally-activated VSC modified chemistry, our work showed VSC can indeed alter chemistry upon non-equilibrium preparation of polaritons. |
Tengteng Chen; Wei Xiong; Joel Yuen-Zhou; Zimo Yang; Matthew Du; |
| 244 | Optical Control Over Thermal Distributions in Topologically Trivial and Non-Trivial Plasmon Lattices Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: A consequence of thermal diffusion is that heat, even when applied to a localized region of space, has the tendency to produce a temperature change that is spatially uniform … |
David Masiello; |
| 245 | Room-temperature Strong Coupling in Plasmonic Nanocavities Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Coupling optical and vibrational transitions in molecular or solid-state systems to a single mode of an optical cavity has the potential to enable nonlinear-optical applications … |
Matthew Pelton; |
| 246 | Exploring Hot Electron Behavior in The Steady State Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will discuss our studies of interband versus intraband excitation of a gold nanostructures. |
Annika Lee; |
| 247 | Strong Coupling, Disordered Environments, and Chemistry Under Illumination Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will highlight our recent work in the area of polaritonics and molecules in cavities, whereby we have sought to understand how molecules collectively subjected to strong light-matter coupling can change their behavior given the weak coupling of one individual molecule to a field. |
Joseph Subotnik; Tao Li; Maxim Sukharev; Abraham Nitzan; Hsing-Ta Chen; Zeyu Zhou; |
| 248 | Absorber-Specific Dynamics in Vibration-Cavity Polaritons Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present our recent results from nitroprusside and thiocyanate ions, which have strong infrared transitions but are distinct from hexacarbonyls in several important respects. |
Adam Dunkelberger; Jeffrey Owrutsky; Blake Simpkins; Cynthia Pyles; |
| 249 | Energy Transport in Disordered Polaritonic Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we will report our recent progress towards the identification of parameters leading to a maximization of the rate and efficiency of energy transport in disordered polaritonic materials. |
Raphael Ribeiro; Gustavo Aroeira; Enes Suyabatmaz; |
| 250 | Entangling Molecules in The Strong Coupling Regime Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: A typical way to control physical and chemical processes is by coupling the material system to the quantized electromagnetic field within photonic environments [3]. In this work, we leverage this scheme to achieve molecule-molecule entanglement [4]. |
Davis Welakuh; Spyros Tserkis; Prineha Narang; |
| 251 | Multimode Ultra-strong and Strong Coupling to Mid-IR Vibrational Transitions in Direct Laser Written Plasmonic Nano-patch Antennas Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we employ a novel multimode L-shaped MIM cavity to enable multimode strong coupling between two plasmonic modes, resonances associated with the length each cavity arm, and a vibrational transition in the insulator material. |
Nicholas Proscia; Michael Meeker; Nicholas Sharac; Frank Perkins; Chase Ellis; Paul Cunningham; Joseph Tischler; |
| 252 | Plasmonic Substrates Modify Phase Transitions Via Vibrational Strong Coupling Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Usually, Fabry–Pérot (F.P.) cavities are used for coupling due to their high Q-factors; however, the chemical effects that can be expected are intrinsically limited by diploe misorientation, relatively small coupling per molecule, and the large number of dark modes. To better understand the limitations this imposes for modifying chemical properties, we have developed plasmonic substrates as an alternative optical platform for achieving VSC with surface-deposited molecules. |
Matthew Sheldon; |
| 253 | Synchrotron X-ray Spectroscopy for The Local Structure Analysis of Heteroatoms in The Zeolite Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we attempted to understand the mechanism of zeolite synthesis by the MC method from the chemical state and local structure of the heteroatom (Fe) by X-ray absorption and emission spectroscopy. |
Kakeru Ninomiya; Maiko Nishibori; Ryota Osuga; Ginpei Tanaka; Mizuho Yabushita; Kiyoshi Kanie; Atsushi Muramatsu; |
| 254 | Computational Macroscopic QED for Vibrational Polaritons in Infrared Nanocavities Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We study the quantum dynamics of a molecular vibration coupled to near-field modes of an infrared nanoresonator using macroscopic quantum electrodynamics (QED). |
Athul Sambasivan Rema; Felipe Herrera; |
| 255 | Water Decomposition Equilibrium Under Vibrational Strong and Ultrastrong Coupling Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we will describe the main findings of our recent studies of (single-mode) microcavity effects on chemical equilibrium. |
Kaihong Sun; Raphael Ribeiro; |
| 256 | Mesoscopic Characterization of Vibrational Polariton Transport Phenomena Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we employ techniques of mesoscopic physics to provide a quantitative analysis of real-space delocalization in vibrational polaritons and weakly coupled vibrational modes in an IR Fabry-Perot cavity and demonstrate how the real-space properties of polaritonic states can be controlled by detuning, quality factor, and light-matter interaction strength. |
Enes Suyabatmaz; Raphael Ribeiro; |
| 257 | Relativistic Real-time Time Dependent Density Functional Theory for Valence and Core Level Attosecond Transient Absorption Spectroscopy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present fundamental insights on pure electron dynamics captured by pump–probe attosecond transient absorption processes, within the realms of relativistic real–time time-dependent density functional theory [1-3], where both scalar and spin-orbit relativistic effects are included variationally using modern atomic mean-field eXact two-component (amfX2C) Hamiltonian [4]. |
Torsha Moitra; Lukas Konecny; Marius Kadek; Angel Rubio; Michal Repisky; |
| 258 | Understanding High Fluorescence Quantum Yield and Simultaneous Large Stokes Shift in Push-Pull Molecular Dyads in Polar Solvent Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Donor-acceptor (D-A) systems are potential candidates for bioimaging, sensing, photonic and photovoltaic applications. Recently, large Stokes shift (SS) with remarkably high … |
Raka Ahmed; Arun Manna; |
| 259 | N-Heterocyclic Carbene-based Low-Dimensional Metal-Organic Frameworks with Metal-Dependent Electronic Properties Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Herein, we describe the on-surface synthesis of N-heterocyclic carbenes (NHC) linked lower dimensional MOFs featuring 1D linear and 2D honeycomb lattices, respectively, by low-temperature STM. |
Boyu Qie; Ziyi Wang; Jiaming Lu; Peter Jacobse; Michael Crommie; Felix Fischer; |
| 260 | Isotope Effects in The Electronic Spectra of Ammonia Using Ab Initio Semiclassical Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: The experimentally observed isotope effects in the absorption spectra of ammonia are reproduced theoretically using the semiclassical thawed Gaussian approximation. As a single … |
Eriks Kletnieks; Yannick Alonso; Jiri Vanicek; |
| 261 | Role of Dispersion in The Molecular Geometries of Mn(III) Complexes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we investigate the molecular geometries of manganese(III) complexes. |
SABYASACHI ROY CHOWDHURY; Ngan Nguyen; Bess Vlaisavljevich; |
| 262 | Physical and Chemical Modifications of Nanomaterial-Chiral Molecule Interface for Enhanced Chirality-Transfer Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we explore chirality-transfer in lead-halide perovskite and lead chalcogenide quantum dots with chiral carboxylic and ammonium molecules bound to their surface. |
Aaron Forde; Amanda Neukirch; Sergei Tretiak; Amanda Evans; |
| 263 | Multiphase Modelling of The Reduction of Quartz in A Silicon Carbide Reactor Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We develop a macro-scale multiphase model for chemical and transfer processes within the reactor. |
Brady Metherall; |
| 264 | The Effect of Methylation on The Excited State Dynamics of 2-thiouracil Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our recent time-resolved photoelectron spectroscopy (TRPES) studies on a series of thiouracils have shown that minor changes such as the position and degree of thionation profoundly alter the subsequent dynamics on the lowest triplet state, T 1. |
Susanne Ullrich; Yingqi Qu; Sarita Shresta; Abed Mohamadzade; |
| 265 | Exploring The Role of Chemical Reactions in The Selectivity of Tyrosine Kinase Inhibitors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The present study explores the contribution of the chemical reaction steps to the selectivity of the commercialized inhibitor acalabrutinib over Bruton’s tyrosine kinase (BTK) and the interleukin-2- inducible T-cell kinase (ITK). |
Mojgan Asadi; Wenjun Xie; Arieh Warshel; |
| 266 | Sensing Chiral-Induced Spin Selectivity in Photogenerated Radical-Pairs with NV Centers Via Lee-Goldburg Decoupling Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: 4 We propose to exploit a near-surface nitrogen-vacancy (NV) center in diamond as a nanoscale, innocent sensor for spin polarization in radical pairs generated by D-B-A systems adsorbed on diamond surfaces. |
Laura Alicia Völker; Konstantin Herb; Christian Degen; John Abendroth; |