Highlights of Chemical Physics (DCP) Talks @ APS 2024 March Meeting
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TABLE 1: Highlights of Chemical Physics (DCP) Talks @ APS 2024 March Meeting
| Paper | Author(s) | |
|---|---|---|
| 1 | Accurate Prediction of Solid-state Electronic and Optical Excitations from Density Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Specifically, research has been fraught for decades with difficult questions as to the extent to which spectroscopic conclusions can be drawn from DFT even in principle, followed by serious concerns as to the reliability of typical approximation in DFT (including time-dependent DFT), especially for the solid state. Here, a novel approach to overcoming these difficulties, involving Wannier-localization based optimal tuning of a screened range-separated hybrid functional, is presented. |
Leeor Kronik; |
| 2 | Energy of A Many-electron System in An Ensemble Ground-state, Versus Electron Number and Spin: Piecewise-linearity and Flat Plane Condition Generalized Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We describe the ground state of a finite, many-electron system by an ensemble of pure states, and characterize the dependence of the energy and the spin-densities on both N tot and M tot. |
Eli Kraisler ; Yuli Goshen; |
| 3 | Towards Reliable Hybrid Functionals for Fundamental and Optical Gaps of Surfaces and Bulk Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Recently, the Wannier-localized optimally tuned screened range-separated hybrid functional (WOT-SRSH)[1] approach has been proposed as a means to compute reliable fundamental gaps for solids. |
Francisca Sagredo ; Maria Camarasa Gomez ; Francesco Ricci ; Sijia Ke ; Leeor Kronik ; Jeffrey Neaton; |
| 4 | Full Determination of The Mixing Parameter in Hybrid Functionals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a new method to fully determine the mixing parameter in the hybrid exchange-correlation functional. |
Chen Huang; |
| 5 | Enhancing The Computational Efficiency of De-orbitalized MetaGGA Exchange-correlation Functionals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report results for the r 2SCAN-L functional (Phys. |
Hector Francisco Rodriguez ; Samuel Trickey ; Antonio Cancio; |
| 6 | How Does The Fermi-Löwdin Orbital Self-interaction Correction Work? The View from 10-10 Feet Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduce X/C, the ratio of the self-exchange energy to the self-Coulomb energy, as a metric to help understand how SIC improves the predictions. |
Koblar Jackson; |
| 7 | Symmetry Breaking and Self-Interaction Correction in The Chromium Atom and Dimer Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we present a new but apparently unphysical symmetry-broken solution for the dimer in self-interaction-corrected DFT that is stabler than the routinely reported antiferromagnetic ground state by more than 4 eV. |
Rohan Maniar ; Kushantha Withanage ; Chandra Shahi ; Aaron Kaplan ; John P. Perdew ; Mark Pederson; |
| 8 | Probing Self-interaction Error of Density Functionals in One-electron Systems with Non-integer Nuclear Charges Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we will extend the H 2 +system to allow non-integer nuclear charges [1] with multiple nuclear centers while keeping only one electron and conserving the total charge to be +1. |
Cody Woods ; Lin Hou ; Yan Oueis ; Jianwei Sun; |
| 9 | Induced Spin Symmetry Breaking with Constrained SCF Methods and Its Effects on Symmetry Restoration Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we investigate using induced symmetry breaking with constrained SCF, followed by spin projection, as an approach to model open-shell systems. |
Brianna Aguilar-Solis ; Aurora Pribram-Jones ; Hrant Hratchian; |
| 10 | Multipulse Femtosecond X-ray Spectroscopy in Solution Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we use two femtosecond hard X-ray pulses from LCLS to perform a two-color X-ray pump X-ray probe transient absorption experiment in solution. |
Munira Khalil; |
| 11 | Characterizing Transient Species After Photodissociation of Ironpentacarbonyl in Solution Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Through ab initio molecular dynamics simulations [3], we are investigating the solvation of the iron tetracarbonyl species in different spin states, which shows a distinct difference in how ethanol interacts with the iron center, yield a strong Fe-O bond in the singlet state. |
Michael Odelius ; Philippe Wernet ; Ambar Banerjee ; Michael Coates ; Raphael Jay ; Markus Kowalewski; |
| 12 | Tracking Photoinduced Electron and Proton Transfer and The Coupled Solvent Reorganization with Femtosecond X-rays Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To advance these applications, it is vital to achieve a molecular-level understanding of this important class of reactions. I will present investigations with time-resolved X-ray methods of light-triggered ET and PCET reactions in metal-based donor-acceptor complexes, with focus in considering explicitly the interaction of such molecular systems with the surrounding solvent. |
Elisa Biasin; |
| 13 | Photodissociation of Fe(CO)5: Insights from Femtosecond Core-level Spectroscopy and Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using femtosecond extreme ultraviolet transient absorption spectroscopy near the Fe M 2,3-edge, we have achieved the first spectroscopic characterization of the electronic dynamics during Fe(CO) 5 photodissociation. |
Kevin Carter-Fenk ; Jan Tross ; Juan Arias-Martinez ; Neil Cole-Filipiak ; Paul Schrader ; Laura McCaslin ; Martin Head-Gordon ; Krupa Ramasesha; |
| 14 | Tabletop M-edge XANES Reveals Hidden States in Molecular Transition Metal Photocatalysts Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the same 40-100 eV energy range, the 5p→5d and 4f→5d transitions give similar information about short-lived states in third-row metal complexes. We use this ability to track the excited-state relaxation pathways of photocatalysts and chromophores, uncovering hidden loss mechanisms and providing new design principles for transition metal photochemistry. |
Josh Vura-Weis; |
| 15 | Modeling Atomistic Dynamics in Complex Environments Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The quantum mechanical effects of charge distortion and charge transfer are described by ensemble representations of the total electron density in terms of atomic basis densities with dynamically-evolving weights, and corresponding ensemble embedding and electrostatic potential energy components. We describe the implementation of ECT-EAM and its application to the potential energy surfaces of paradigm molecular systems exemplifying the diverse, localized bonding patterns of solid state materials. |
Susan Atlas ; Chance Baxter ; Steven Valone; |
| 16 | Electron Dynamics of Plasmonic Light Harvesting Studied By Ultrafast Time-Resolved Ambient-Pressure X-ray Photoelectron Spectroscopy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Utilizing picosecond time-resolved ambient pressure XPS (TRAPXPS) at the Advanced Light Source synchrotron and femtosecond TRXPS measurements at the FLASH Free Electron Laser, we study photoinduced charge transfer dynamics in gold nanoparticle sensitized TiO 2 under ultrahigh vacuum conditions as well as under exposure to water. |
Oliver Gessner ; Sahan Perera ; Zachery Donnellan ; Lars Hoffmann ; Kin Fung Lai ; Jin Qian; |
| 17 | Probing Strong Exciton-plasmon Coupling Via Hot-electron Electroluminescence Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We use the above-threshold hot carrier electroluminescence to extract the photonic density of states and find Rabi splittings exceeding 50meV in strong coupling regime. |
Douglas Natelson ; Yunxuan Zhu ; Jiawei Yang ; Jaime Abad-Arredondo ; Antonio Fernández-Dominguez ; Francisco José García-Vidal; |
| 18 | Modification of Chemical Reactivity Via Light–matter Coherence Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a quantum mechanical model that describes the reaction-rate suppression of up to 80% observed in experiments of phenyl isocyanate alcoholysis with cyclohexanol in a Fabry-Perot cavity [3]. |
Felipe Recabal ; Johan Triana ; Felipe Herrera; |
| 19 | Unconventional Error Cancellation Explains The Success of Hartree-Fock Density Functional Theory for Barrier Heights Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This article presents a benchmark Kohn-Sham inversion of accurate coupled-cluster densities for the reaction H 2 + F → HHF → H + HF. |
John P. Perdew ; Bikash Kanungo ; Aaron Kaplan ; Chandra Shahi ; Vikram Gavini; |
| 20 | Density-Corrected Many-body Representations in Aqueous Phase Chemistry Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Kohn-Sham density functional theory (DFT) provides an unsatisfactory description of molecular interactions in solution, where local and non-local many-body (MB) effects compete. |
Etienne Palos ; Francesco Paesani; |
| 21 | Exchange Functionals for Particles of Arbitrary Spin Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: The Hartree−Fock exchange energy formula for electrons is generalized to fermions of arbitrary spin quantum number s. The explicit s-dependence of the exchange energy reveals that … |
Viktor Staroverov; |
| 22 | The Coupling-constant-averaged Exchange-correlation Hole of Spherical Atoms Calculated from The Effective Potential Derived from The Coordinate-scaling Relation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In our research, we utilized the coordinate scaling relation of the XC potential for approximating v λ. |
Yanyong Wang ; Tom J. P. Irons ; Lin Hou ; Andrew Teale ; Jianwei Sun; |
| 23 | A Demonstration of The Finite-temperature Upside-down Adiabatic Connection with The Asymmetric Hubbard Dimer Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The asymmetric Hubbard dimer allows for an exact demonstration of finite-temperature adiabatic connections. The properties of the upside-down adiabatic connection in a variety of regimes will be presented using this exactly solvable model, along with discussion of their usefulness within the generalized thermal adiabatic connection approach. |
Vincent Martinetto ; Aurora Pribram-Jones; |
| 24 | Correlated Orbital Theory: An Alternative and Complement to Kohn-Sham DFT Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Less appreciated, is that it is possible to develop a new correlated one-particle theory of chemistry, correlated orbital theory (COT), from CC/EOM considerations of the (ionization potential) IP-EOM-CC and (electron affinity) EA-EOM-CC. |
Rod Bartlett ; Ajith Perera ; Young Choon Park ; Abigail Pavlicek ; Zachory Windom ; Rodrigo Mendes ; Hsik Kim; |
| 25 | Optimization of Kinetic Energy Functionals for Deorbitalized Exchange-correlation Meta-GGAs Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We construct a measure of the noisiness of functional potentials and discuss an optimization procedure for minimizing fluctuations in the potential based on the Poisson equation, used to generate modifications of the PC and related functionals. |
Antonio Cancio ; Bishal Thapa ; Hector Francisco Rodriguez; |
| 26 | Visualizing Orbital-Free Models of The Kinetic Energy Density in Solids 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. |
Daniel Noble ; Akinfolarin Akinola ; Brielle Shope ; Antonio Cancio; |
| 27 | Analysis of Smooth and Oscillatory Terms in The Large Z Exchange Expansion of Atoms Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose an accurate model of the alkali earth column and qualitative model for all closed shell atoms as functions of the partial occupation of the two-row period. |
JEREMY REDD ; Kieron Burke ; Antonio Cancio ; Nathan Argaman; |
| 28 | Assessing The Source of Error in The Thomas-Fermi-von Weizsacker Density Functional Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We investigate the source of error in the Thomas-Fermi-von Weizs"acker (TFW) density functional relative to Kohn-Sham density functional theory (DFT). |
Bishal Thapa; |
| 29 | Attosecond Water Radiolysis Dynamics: Modeling The X-ray Pump/X-ray Probe Experiment Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We developed and applied the multireference configuration interaction approach to simulate the spectroscopic characteristics of transient inner valence holes in radiolysis of water. |
Xiaosong Li ; Linda Young; |
| 30 | Theoretical Explorations in X-ray Spectroscopies and Ultrafast Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, our theoretical efforts based on linear-response time-dependent density functional theory based calculations, covering static and transient X-ray absorption and emission, resonant inelastic X-ray scattering, and X-ray circular dichroism signals, will be presented. |
Niranjan Govind; |
| 31 | Energy Alignment Manipulation at The C60/TiO2(110) Interface Using A Blanket Molecular Dipole Approach Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Modifying the energy alignment between the frontier levels of a chromophore and the band edges of a semiconductor substrate using a “blanket layer” of molecular dipoles is … |
Sylvie Rangan ; Jonathan Viereck ; Katherine Lloyd ; Elena Galoppini ; Robert Bartynski; |
| 32 | Platinum-based Catalysts for Oxygen Reduction Reaction Simulated with A Quantum Computer Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present the first classical/quantum computational study of the ORR on both pure platinum and platinum-capped cobalt surface and show the applicability of quantum computing methods to a complex catalysis problem. |
Evgeny Plekhanov ; Cono Di Paola ; Michal Krompiec ; Chandan Kumar ; Fengmin Du ; Daneil Weber ; Emanuele Marsili ; Krauser Jasper Simon ; Elvira Shishenina ; David Muñoz Ramo; |
| 33 | Small Polaron-induced Ultrafast Ferroelectric Relaxation in BiFeO3 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will discuss the ultrafast XUV spectroscopy and ultrafast SFG spectroscopy measurements that directly monitoring the evolution of ferroelectric properties in BFO upon optical excitation. |
Wenfan Chen ; Wei Xiong ; Tian Wang ; Xiaosong Li; |
| 34 | Long-wavelength Continuum Model for Molecular Excitonic Systems: Spectroscopic and Dynamic Signatures Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduce exciton models based on a long-wavelength, continuum approximation that reliably predict selective spectroscopic and dynamic signatures. |
Chern Chuang; |
| 35 | Tip-activated Single-atom Catalysis: CO Oxidation on Au Adatom on Oxidized Rutile TiO2 Surface Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, using scanning probe microscopy techniques, we show that charging single Au atoms on oxidized rutile TiO 2 surface, both positively and negatively, considerably promotes adsorption of CO. |
Ivan Stich ; Yuuki Adachi ; Jan Brndiar ; Martin Konopka ; Yasuhiro Sugawara ; YanJun Li; |
| 36 | Unlocking Insights from Telescope Data: Advancements and Challenges in Characterizing Extrasolar Atmospheres Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Without an accurate interpretation of this data, space missions will not be fully accomplished. In this context, we provide an overview of the current challenges and advancements in the theoretical and laboratory astrophysics field. |
Ehsan Gharib Nezhad; |
| 37 | Solvent Induced Red-shifts in The IR Absorption of The O-H Stretch Vibration of Para Substituted Phenols Hydrogen-bonded to Various Bases Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: For a given H-bonded complex, we find that νOH tends to vary inversely with ε, exhibiting different slopes for polar and nonpolar solvents, i.e., different slopes for solvents comprising molecules with and without a permanent dipole moment, respectively. |
Ehud Pines ; Dina Pines ; Sharon Keinan ; Philip Kiefer ; James Hynes; |
| 38 | Understanding The Role of Hydrogen Bonds and Other Non-Covalent Interactions in Enzymatic Catalysis Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, I will present the use of computational approaches to investigate how internal and external factors can impact enzymatic catalysis via two example systems. |
G. Andrés Cisneros ; Madison Berger ; Shubham Chatterjee ; Jorge Nochebuena; |
| 39 | Charge-density Asymmetry in MoSO and MoSeO Nanotriangles Increases Their Reactivity Towards The Hydrodesulfurization Reaction Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Paez et al. 10.1038/s41598-021-00287-6 demonstrated that charge-density asymmetry generates curvature in MoSeS nanotriangles and, consequently, an increase in their reactivity. Considering such effect, in this work, we engineered the MoS2 and MoSe2 nanotriangles to generate MoSO and MoSeO via selective oxidation of one side of the monolayer, ending up with thermodynamically stable Janus monolayers. |
Jair Dominguez ; Jose Paez ; Rodrigo Ponce ; Jonathan Guerrero; |
| 40 | Incorporating ADAPT-VQE with A Sparse Wavefunction Circuit Simulator to Find Compact Quantum Circuits for Chemical Applications Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We implemented the ADAPT-VQE algorithm into our recent classical sparse wavefunction circuit simulator to demonstrate that classical resources can (1) efficiently find a physically motivated compact wavefunction ansatz for further refinement on near-term quantum hardware and (2) benchmark expected results of VQE-based algorithms once the quantum hardware is available to study large-scale applications. |
Wayne Mullinax ; Norm Tubman ; Panagiotis Anastasiou ; Sophia Economou; |
| 41 | Supported 2D-Coordinated Networks for CO2 Reduction: Role and Influence of The Substrate Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we study two-dimensional cobalt-coordinated Tetracyanoquinodimethane (Co-TCNQ) using density functional theory with GGA-PBE+D3 level of theory. |
Oliver Conquest ; Yijiao Jiang ; Catherine Stampfl; |
| 42 | Atomistic Modeling of Sodium Borosilicate Glasses Containing Uranium Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The x-ray and neutron diffraction experiments have provided the average structure of these glasses, but these methods alone are insufficient to determine the atomic structure, which are comprised of several atomic pair distributions overlapping with each other. I will briefly describe a method to obtain realistic computer models of these glasses containing uranium by jointly exploiting the experimental information (diffraction data) and the density functional theory approach. |
Kashi Subedi ; Roxanne Tutchton; |
| 43 | A Modified Steady-state Sine-Gordon Equation Model for The Density Profile of A Supported Thin Film Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In our research, we model the density profile of a thin glycerol film on silica, initially simulated by Cheng et al. through classical Molecular Dynamics. We represent this profile using a nonlinear partial differential equation (PDE). |
Koksal Karakus ; Valeriy Ginzburg ; Keith Promislow ; Leela Rakesh; |
| 44 | Simulating Attochemistry Using Time-Dependent Density Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will demonstrate how time-dependent density functional theory (TDDFT) can be used to simulate attosecond electron motion, as well as associated time-resolved observables such as inner-shell transient absorption. |
Aderonke Folorunso ; Mengqi Yang ; Lucas Kurkowski ; Francois Mauger ; Kyle Hamer ; Denawakage Jayasinghe ; Mette Gaarde ; Kenneth Schafer ; Kenneth Lopata; |
| 45 | Real Time TDDFT Study of Electron Induced Chemical Reactions in Polymers Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a quantitative study on the inelastic electron scattering processes with an electron wave packet incident on a model organic strand including modified benzene rings and phenyl groups, based on the rt-TDDFT and Ehrenfest dynamics simulations. |
Xiuyao Lang ; Roberto Longo ; Peter Ventzek ; Kyeongjae Cho; |
| 46 | Excitations and Quasi-excitations in Jellium, and Excitations in Quantum Materials with Linear Response Time Dependent Density Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk I will give a detailed view of xc model kernels for excitations of various kinds in the low-density homogeneous electron gas. |
Adrienn Ruzsinszky; |
| 47 | Optic Property Calculations of 1T-TiSe2 Under CDW Transition Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: 1T-TiSe2 shows an "unusual" changing trend of resistivity vs. temperatures. It has a lattice instability (CDW phase transition) about 200 K. Intercalating Cu into … |
Hong Tang; |
| 48 | Implementation of Time-dependent Hartree-Fock in The Real-space Octopus Code Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Time-dependent Hartree-Fock (TDHF), although an old approach, still finds its place in electronic structure theory because of its relatively cheap cost compared to more accurate post Hartree-Fock methods like higher order Configuration Interaction (CI) or Coupled Cluster. |
Uday Panta ; David Strubbe; |
| 49 | Development of Constrained Multicomponent Time-dependent Density Functional Theory for Incorporation of Nuclear Quantum Effects in Electronic Excited State Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, the incorporation of nuclear quantum effects in electronic excited state calculations has been highly challenging. To address this challenge, we develop the constrained multicomponent time-dependent density functional theory with the frozen nuclear orbital approximation. |
Yiwen Wang ; Yang Yang; |
| 50 | Photocatalytic Water Splitting from Koopmans Spectral Functionals: The Case of $TiO_2$ Polymorphs Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, estimating both of these properties is a challenging task for standard DFT functionals. Here we show how Koopmans spectral functionals can accurately predict the band structure and level alignment of rutile, anatase and brookite, demonstrating the advantage of these (orbital-density-dependent) spectral functionals for predicting materials’ band structures. |
Marija Stojkovic ; Edward Linscott ; Nicola Marzari; |
| 51 | Adiabatic Connections for Exact and Approximate Thermal Density Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will introduce the generalized thermal adiabatic connection (GTAC) approach and my group’s work on establishing a finite-temperature strictly correlated electron (FT SCE) formalism. |
Aurora Pribram-Jones; |
| 52 | 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 ; Zachary Mauri ; Vera Xie ; Aurora Pribram-Jones; |
| 53 | Exchange-correlation Energy from Model Green’s Functions: A Unified Formalism for Green’s Functions Using Density Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we use the exact density-functional formalism to define Green’s functions and characterize their standard spectral features (“quasi-particles” and “satellites”). |
Steven Crisostomo ; E.K.U. Gross ; Kieron Burke; |
| 54 | Perturbative Ensemble Density Functional Theory Applied to Charge Transfer Excitations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Because charge transfer excitation energies are known to be challenging to standard time-dependent density functional theory, it is of interest to examine how pEDFT performs in this important case. Here, we examine this issue analytically and numerically, with an emphasis of examining appropriate limiting cases. |
Tim Gould ; Leeor Kronik ; Gil Amoyal; |
| 55 | Ultrafast Optical Spectroscopy of Thermodynamics & Kinetics of Reaction Steps at An Electrode Surface Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the presentation, I will describe the experimental methodology and the chosen model system, the n-doped SrTiO 3/aqueous interface. |
Tanja Cuk; |
| 56 | Dynamics of Nonequilibrium Charge Density Waves in 1T-TiSe2: Unraveling The Interplay of Dimensionality, Excitonic Correlations, Electron-Phonon Couplings, and Topological Defects Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Despite being a prototypical charge-density-wave compound, the layered transition metal dichalcogenide, 1 T-TiSe 2, has been the subject of intense study for its exotic properties both in and out of thermal equilibrium, such as the possibility of excitonic condensation, spontaneous gyrotropic ordering, as well as anomalous light-induced states such as potential energy gap opening and a metastable metallic phase. |
Michael Zuerch; |
| 57 | Determining Quasi-Equilibrium Electron and Hole Distributions of Plasmonic Photocatalysts Using Photomodulated X-ray Absorption Spectroscopy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we prove that steady-state, photomodulated x-ray spectra from a non-time-resolved synchrotron beamline can be used to directly measure electron and hole distributions. |
Levi Palmer ; Wonseok Lee ; Chung Dong ; Ru-Shi Liu ; Nianqiang Wu ; Scott Cushing; |
| 58 | Revealing Molecular Optomechanics Induced Hybrid Properties in Soft Materials Filled Plasmonic Nanocavities Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, by integrating polyelectrolytes and surface ligands in gold nanorod-on-mirror nanocavities and detecting the nanocavity resonance and vibrational Raman scattering simultaneously, we found that the plasmon-vibration interaction modifies both the nanocavity and molecular responses. |
Bisweswar Patra ; Bijesh Kafle ; Terefe Habteyes; |
| 59 | Exploring The Role of Disorder on Organic Exciton-polaritons Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using the conjugated polymer P3HT as a model platform, we systematically tune the degree of energetic disorder and observe a corresponding redistribution of photonic character within the polariton manifold. |
Andrew Musser ; Aleesha George ; Trevor Geraghty ; Zahra Kelsey ; Soham Mukherjee ; Gloria Davidova ; Woojae Kim; |
| 60 | Tracking Triplet Pair State in Singlet Fission Using Exciton-polariton: A Search for Light in The Dark Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we explore that potential using singlet fission (SF) in organic photovoltaics as a model process, where two individual excited triplets can be generated at the expense of one photoexcited singlet. |
Soham Mukherjee ; Andrew Musser ; Aaron Li ; David Lidzey ; Jenny Clark ; Kyriacos Georgiou ; John Anthony ; Gloria Davidova ; Rahul Jayaprakash ; Harriet Coulthard; |
| 61 | Nonlinearities and Electrical Field Effects on Merocyanine Exciton-Polariton Cavities Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we address one category of disorder, transition dipole moment orientational disorder, through the use of merocyanine dyes known for their hypsochromic/electrochromic effects and high dipole moments. |
Pedro De Oliveira ; Andrew Musser; |
| 62 | Oral: Resonance Theory of Vibrational Polariton Chemistry Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We perform numerically exact quantum dynamics simulations using the hierarchical equation of motion (HEOM) approach to investigate the resonance modification of chemical reaction rate constants due to the vibrational strong coupling (VSC) in polariton chemistry. |
Wenxiang Ying ; Pengfei Huo; |
| 63 | Photoinduced Charge Transfer in Janus Quantum Dot to Dye Nanoassemblies for Photovoltaics and Photocatalysis Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Recent focus on assemblies of the QDs functionalized by various organic and metal-organic dyes is dictated by their promise to serve as a key element for both solar- to-electrical … |
Svetlana Kilina; |
| 64 | MXenes As Hydrogen Storage Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: The ever-increasing need for electricity will require foremost increased efficiency in the uses of electric energy, more secure and sustainable energy resources and storages. To … |
Kah Chun Lau ; Yi Zhi Chu; |
| 65 | Nanoscale X-ray Tomography of Mesoporous Particle Improved Via Adaptive Multidistance Coherent Diffraction Imaging Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, with adaptive phase retrievals on independent data sets with different sampling frequencies, we introduce multidistance coherent X-ray tomography as a noninvasive and quantitative nanoprobe to realize high-resolution 3D imaging of micrometer-sized specimens. |
SUNG YUN LEE ; DO HYUNG CHO ; SUNG CHAN SONG ; JAEYONG SHIN ; JUNHA HWANG ; EUNYOUNG PARK ; SU YONG LEE ; SEONGSEOP KIM ; JINWOO LEE ; CHANGYONG SONG; |
| 66 | Assembling LiCs in An Optical Tweezer Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: A significant challenge in efficiently assembling bialkalis in tweezers is the ground state cooling of two atoms. We introduce new methods that have enhanced this process, including an order of magnitude improvement in the imaging survival rate for Li using GM and Cs using the narrow 5D line. |
Jonathan Hood; |
| 67 | State Control and Vibrational Spectroscopy of A Single Molecular Ion Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The efficient control of the quantum state of a single molecule, however, remains difficult due to environmental perturbations, notably from thermal radiation (TR) emitted by surrounding surfaces. To mitigate this effect, we developed a QLS-based protocol to track and control the evolution of molecular state. |
Yu Liu ; Chin-wen Chou ; Dietrich Leibfried ; Zhimin Liu ; David Leibrandt; |
| 68 | A General Method for Single Molecule Spectroscopy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we demonstrate a novel single molecule action-spectroscopy technique that is compatible with high precision measurement, and present the first spectra ever recorded of single polyatomic gas-phase molecules. |
David Patterson; |
| 69 | Dipolar Interaction in An Array of Individually-controlled Molecules Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will discuss our platform of molecular qubits, where optical tweezer arrays of NaCs molecules are created by adiabatically assembling their constituent atoms. |
Annie J. Park ; Lewis Picard ; Gabriel Patenotte ; Samuel Gebretsadkan ; Jessie Zhang ; Kang-Kuen Ni; |
| 70 | Quantum Control of Polar Molecules for Fundamental Symmetry-violation Searches Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will present our recent progress towards measuring the MQM using the polyatomic 173YbOH molecule, including a prototype spin-precession experiment using Ramsey spectroscopy, and a new method to engineer field-insensitive clock transitions in molecules with complex internal structures for symmetry-violation searches [3]. |
Chi Zhang ; Chandler Conn ; Arian Jadbabaie ; Ashay Patel ; Yuiki Takahashi ; Phelan Yu ; Yi Zeng ; Nicholas Hutzler; |
| 71 | Franck-Condon Spectroscopy for Precision Measurements Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In molecular and solid-state spectroscopy, the displaced harmonic oscillator is a standard paradigm. In this work, we present features of this simple model that were previously overlooked and outline potential applications in precision measurements. |
Sindhana Pannir-Sivajothi ; Joel Yuen-Zhou; |
| 72 | Anion Photoelectron Spectroscopy of Chromium Trimer Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: The 488 nm partially vibrationally-resolved anion photoelectron spectrum of gas phase Cr 3ˉ displays two active modes with frequencies of 485 and 130 cm -1 (± 15 cm -1) in … |
Doreen Leopold ; Simson Alex ; Susan Green ; Stephen Miller; |
| 73 | Recovering Electronic Correlation Energy from Hartree-Fock Circuit Ansatze on A Quantum Computer Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: HF ansatze are one-body product wavefunctions that approximate the solution to the Schrödinger equation for many-body systems, such as molecules and materials. In this work, we demonstrate a variational perturbation technique to recover the lost electronic correlation ground energy from these HF circuit ansatze using a NISQ-friendly quantum algorithm. |
Chong Hian Chee ; Adrian Mak ; Daniel Leykam ; Panagiotis Barkoutsos ; Dimitris Angelakis; |
| 74 | Real-time Complete Active Space Configuration Interaction Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This method is designed to offer a comprehensive understanding of ultrafast spectroscopy in multireference, relativistic systems. We present the RT-X2C-CASCI method and provides an initial assessment of its performance. |
Shiv Upadhyay ; Xiaosong Li; |
| 75 | Multiconfiguration Nonclassical-Energy Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Kohn-Sham theory (KST) is in principle applicable to both weakly correlated and strongly correlated systems, where the latter are systems that are not well represented by a single … |
Donald Truhlar; |
| 76 | Accelerating Strongly Correlated Electronic Structure Calculations Using Real-Space Renormalization Group Techniques and Density Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work suggests that using WTs can be used to effectively reduce exponential scaling in electronic structure calculations. |
James McCord ; Ryan Pederson ; Kieron Burke ; Steven White; |
| 77 | Variational Selection Between Multiconfigurational Wave Functions Using Density Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Thus, multiple wave function results can be generated with no hint as to which result is better. In this work, we show that density functional theory can help solve this problem. |
Daniel King ; Donald Truhlar ; Laura Gagliardi; |
| 78 | Transition State Theory Within Constrained Nuclear-Electronic Orbital Framework: Accurate Adiabatic Hydrogen Atom Transfer Reaction Rates with Incorporation of Zero-Point Energy Effects Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this paper, we combine traditional transition state theory (TST) with the newly developed constrained nuclear-electronic orbital density functional theory (CNEO-DFT) and predict the reaction rate constants for two prototypical gas phase hydrogen atom transfer reactions. |
Zehua Chen ; Yang Yang; |
| 79 | Construction of Laplacian Dependent Meta-generalized Gradient Approximation Functional Based on Iso-orbital Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we aim to develop a Laplacian dependent mGGA functional without the de-orbitalization that is based on iso-orbital densities, including hydrogen density, gaussian density, and cuspless hydrogen density whose analytic forms are known. |
Akilan Ramasamy ; Yan Oueis ; Jianwei Sun; |
| 80 | Uniting Non-empirical and Empirical Density Functional Approximation Strategies with The Constrained and Smoothed Empirical (CASE) Framework Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To date, DFAs have been primarily designed using non-empirical strategies (i.e., satisfaction of physical constraints and appropriate norms) or empirical strategies (i.e., data-driven optimization). Here we present a general framework that unites these seemingly contrasting strategies. |
Zachary Sparrow ; Brian Ernst ; Trine Quady ; Robert Distasio; |
| 81 | Multiconfiguration Pair-Density Functional Theory for Strongly Correlated Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We will present the integration of quantum embedding with MC-PDFT, utilizing densities derived from periodic density matrix embedding theory. |
Laura Gagliardi ; Donald Truhlar ; Matthew Hermes ; Abhishek Mitra ; Matthew Hennefarth ; Shreya Verma; |
| 82 | Photon-free QED Functional in The Weak Light–matter Coupling Regime Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Building upon previous research, we present the results of nonperturbative photon-free QED functional in the long-wavelength limit, centered solely on the matter Hilbert space. |
Iman Ahmadabadi ; I-Te Lu ; Michael Ruggenthaler ; Fabijan Pavosevic ; Johannes Flick ; Angel Rubio; |
| 83 | Acceleration Allocation Segment Defining Order for Density Functional Theory (DFT) of A) By Element Sawtooth Step-Function B) Distance Scaling to Re, C) LDA, and Then D) Gradient (MetaGGA) Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Acceleration Allocation Segment Defining Order for Density Functional Theory (DFT) of a) By Element Sawtooth Step-Function b) Distance Scaling to re, c) LDA, and then d) Gradient (MetaGGA). |
Arno Vigen; |
| 84 | A First-principles DFT+U Functional for The Flat-plane Condition Robust Against Stringent Test Cases Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We derive a DFT+U-type functional named BLOR [1], to explicitly enforce the flat plane condition on localized subspaces, dispensing with the need to invoke the Hubbard model or a double-counting correction scheme. |
Andrew Burgess ; Edward Linscott ; David O’Regan; |
| 85 | Effect of Dynamical Motion in Ab Initio Studies of Magnetic Resonance Spectroscopy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We study 14N, 23Na, and 17O nuclear quadrupole resonance (NQR) and solid-state nuclear magnetic resonance (SSNMR) spectroscopy by calculating electric field gradient (EFG) parameters in ferroelectric NaNO2. |
Kamal Wagle ; Daniel Rehn ; Ann Mattsson ; Harris Mason ; Michael Malone; |
| 86 | Wes Campbell Optical Cycling of Aromatic Molecules for Quantum State Detection Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: An optical cycling transition in a molecule is an electronic transition in which the upper state preferentially decays back to the original rovibrational state (or states) from … |
Wes Campbell; |
| 87 | Laser-Coolable Molecules Built from Coinage Metal and Carbon-Group Atoms Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We will describe theoretical and experimental efforts focused on molecules such as CuX, AgX, and AuX (X=C and Pb). |
Benjamin Augenbraun; |
| 88 | Emergence, Symmetry, and Ergodicity Breaking in C60 FullerenesLee Liu Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will discuss this perspective on emergence as well as our recent work on C_60 [3]. |
Lee Liu ; Dina Rosenberg ; Peter Changala ; Philip Crowley ; David Nesbitt ; Norman Yao ; Timur Tscherbul ; Jun Ye; |
| 89 | Molecular Color Centers Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Molecules combine atomic precision, tunability, and scalability. This unique combination poises molecules to impact "quantum" in areas where designer systems are … |
Danna Freedman; |
| 90 | Harnessing Chemical Reactions for Quantum Science Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Can chemical reactions be harnessed to produce entangled product pairs as quantum resources? Here, we investigate these questions by studying a ‘model’ gas-phase reaction 2KRb → K 2 + Rb 2 at ultracold temperatures, focusing on the nuclear spin degrees of freedom. |
Yi-Xiang Liu ; Lingbang Zhu ; Jeshurun Luke ; Arfor Houwman ; Mark Babin ; Ming-Guang Hu ; Kang-Kuen Ni; |
| 91 | Accurate Oscillator Strengths for 2P – 2S Transitions in Neutral Boron Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report benchmark calculations for the ground state and 18 lowest bound excited 2 S and 2 P states of the boron atom performed in the framework of the variational method. |
Sergiy Bubin; |
| 92 | 2023 APS Fellow. Talk Title: Spectroscopy and Structure of The Simplest Actinide Bonds Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We are using multiple resonance spectroscopy and jet cooling techniques to unravel the complex electronic spectra of Th and U compounds. |
Michael Heaven; |
| 93 | Density Functionals for High-throughput Materials Discovery Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To this end, I’ll discuss how the Materials Project has adopted r 2SCAN as a primary engine for materials discovery, and how predicted thermodymic properties are changed by ascending the density functional ladder from the GGA to meta-GGA level. |
Aaron Kaplan; |
| 94 | Revisiting NaNbO3 Structural Phase Diagram Through First Principles Studies Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: [3] that used first principles calculations (at the LDA and GGA level) along with an effective Hamiltonian approach to study the phase diagram of NaNbO 3, we perform here first principles calculations of NaNbO 3 at the meta-GGA level using the SCAN [4] and r 2SCAN [5] density functionals that have been showed with superior performance on complex materials, aiming to provide more insights in the understanding of the complex phase diagram of NaNbO 3. |
Jorge Vega Bazantes ; Ruiqi Zhang ; Yali Yang ; Laurent Bellaiche ; Jianwei Sun; |
| 95 | First-principles Phase Diagram of An Interacting Ionic Chain Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we attempt to provide a concrete benchmark for DFT by systematically studying a simple 1D system: an evenly bonded ionic chain with two single-orbital atoms A and B. |
Jamin Kidd ; Ruiqi Zhang ; Jianwei Sun ; Shaokai Jian; |
| 96 | Advanced Density Functional Approximations on 1T-TiSe2 with Charge Density Wave Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we employ the advanced density functional approximations meta-GGA to investigate the electronic and phonon properties of 1T-TiSe 2 with and without CDW. |
Li Yin ; Hong Tang ; Adrienn Ruzsinszky; |
| 97 | Extending QEDFT Electron-photon Exchange-correlation Functionals for Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: 4,5 In this work, we extend the recently developed GA electron-photon exchange-correlation functional 5 to study condensed matter systems. |
Leonardo dos Anjos Cunha ; Johannes Flick ; Angel Rubio; |
| 98 | Boron-based Super-electrophiles As Metal-Free Catalysts Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using density functional theory, we show that modified dodecaborate anion, [B 12H 12] 2-, with hydrogen atoms replaced by halogens (F) and superhalogens (CN) moieties can be effective metal-free catalysts, once one of their ligands is removed. |
Mehmet Emin Kilic ; Purusottam Jena; |
| 99 | Explorations and Discoveries of Complex Materials with Novel Properties Using Advanced Density Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the first part of this discussion, I will show the importance of the strongly-constrained and appropriately-normed (SCAN) functional with symmetry breaking in advancing the theoretical treatment of highly correlated materials. Specifically, I will share our insights on the puzzles of the heavy-fermion compound SmB 6, including its highly debated quantum oscillations. |
Ruiqi Zhang ; Jianwei Sun ; Arun Bansil ; Robert Markiewicz ; Bernardo Barbiellini ; Christopher Lane ; Bahadur Singh ; James Furness ; Johannes Nokelainen ; Jamin Kidd; |
| 100 | Characterization of The Hydrogen-Bond Network in High-Pressure Water By Deep Potential Molecular Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a new method to decompose the computed SSF and identify the changes in the SSF with respect to the changes in H-bond structures. |
Renxi Liu ; Mohan Chen; |
| 101 | Machine Learning of Density Functionals for Accurate, Large-Scale Materials Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will cover current directions being pursued to further improve CIDER functionals, including training full exchange-correlation functionals for applications to heterogeneous systems and improving the accuracy of CIDER functionals for band gap and charge transfer-related problems. |
Kyle Bystrom ; Stefano Falletta ; Boris Kozinsky; |
| 102 | Computational Studies on A Metal Organic Coordination Network: A Potential Multi Qubit-platform Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present preliminary results related to the magnetic anisotropy of lanthanide ions and the exchange interactions between the molecules in the network. |
Maria Urdaniz ; Dominik Lungerich ; Dasom Choi ; Serim Jeon ; Stefano Reale ; Massine Kelai ; Caroline Hommel ; Lukas Spree ; Fabio Donati ; Luciano Colazzo ; Christoph Wolf; |
| 103 | Finite Difference Interpolation for Accurate Forces in Real-space Pseudopotential Density Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: A significant challenge in the approach is the oscillating “egg-box’’ error introduced by a coarse grid spacing. To address this issue while minimizing computational cost, we developed a finite difference interpolation scheme [1] of electron orbitals as a means of exploiting the high resolution of the pseudopotential to reduce egg-box effects systematically. |
Deena Roller ; Andrew Rappe ; Leeor Kronik ; Olle Hellman; |
| 104 | 2022 JCP-DCP Future of Chemical Physics Lecture. Talk Title: Dynamic Exciton Polaron in Two-Dimensional Lead Halides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we discuss our recent experimental findings about the exciton polarons in 2D lead halide perovskites and their significant impact on the light emission and charge transfer properties. |
Haiming Zhu; |
| 105 | 2023 JCP-DCP Future of Chemical Physics Lecture. Talk Title: Towards A Big-data Ecosystem for Quantum Chemistry Research of Solvated Molecular Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To enable the efficient generation of computational datasets of solvated molecular systems, we developed strategies to accelerate both the implicit and explicit solvent models for quantum chemistry calculations. |
Fang Liu; |
| 106 | 2023 APS Fellow. Talk Title: Picocavity-enhanced Ultraresolved Molecular Spectroscopy and Microscopy Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: A plasmonic nanogap is a superb configuration to explore the interplay between light and matter. Light scattered off, or emitted from a nanogap carries the information of the … |
Javier Aizpurua ; Andrei Borissov ; Ruben Esteban ; Tomas Neuman ; Xabier Arrieta ; Guillaume Schull; |
| 107 | 2023 APS Fellow. Talk Title: Transition State Theory for Nonequilibrium Kinetics: Comparisons with Quasiclassical Trajectories Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We derive and test the accuracy of a multi-temperature TST for nonequilibrium kinetics that retains the simplicity of conventional TST. |
Ahren Jasper; |
| 108 | Prize Talk: Earle K. Plyler Prize for Molecular Spectroscopy & Dynamics. Talk Title: X-ray Laser Probing of Ultrafast Surface Catalysis and The Anomalous Properties of Water Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will demonstrate how x-ray lasers, such as LCLS at the SLAC National Accelerator Laboratory and PAL in Korea, are used to address basic scientific questions in chemical Physics. |
Anders R Nilsson; |
| 109 | Prize Talk: Justin Jankunas Doctoral Dissertation Award Finalists: Developing A Quantum Chemical Toolbox for Accurate Modeling of K-edges and Beyond Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we discuss different approaches to model X-ray emission (XES) and absorption (XAS), as well as the role of scalar relativistic effects in accurately modeling the core-excitation energies and the spectra of heavy elements. |
Leonardo dos Anjos Cunha ; Richard Kang ; Kevin Carter-Fenk ; Juan Arias-Martinez ; Diptarka Hait ; Subhayan Roychoudhury ; David Prendergast ; Martin Head-Gordon; |
| 110 | Prize Talk: Justin Jankunas Doctoral Dissertation Award (Finalists). Talk Title: Exciton-Vibration Dynamics Using Real-Time Path Integrals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We illustrated how key features in the ultrafast dynamics of perylene bisimides are modulated by strongly coupled motions of the perylene core. |
Sohang Kundu; |
| 111 | Defect and Dopant Ab-initio Simulation Package (DASP) Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the talk, I will demonstrate the applications of DASP in studying the undoped GaN, C-doped GaN, SbSeI, CdTe, ZnGeP2 and HfO2. |
Shiyou Chen; |
| 112 | Isotope Effects on The Electronic Spectra of Ammonia from Ab Initio Semiclassical Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we show that the thawed Gaussian approximation can capture surprisingly well even more subtle observables, such as the isotope effects in the absorption spectra, and we demonstrate it on the four isotopologues of ammonia (NH 3, NDH 2, ND 2H, and ND 3). |
Eriks Kletnieks ; Yannick Calvino Alonso ; Jiri Vanicek; |
| 113 | High-order Geometric Integrators for The Local Cubic Variational Gaussian Wavepacket Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To reduce the cost of the resulting local cubic variational Gaussian wavepacket dynamics, we describe efficient high-order geometric integrators, which are symplectic, time-reversible, and norm-conserving. |
Roya Moghaddasi Fereidani ; Jiri Vanicek; |
| 114 | Machine Learning Predicted Anharmonic Frequencies and Their Effect in Thermochemistry Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: It is shown that harmonic frequencies and reduced masses as descriptors are sufficient to train a ML model that significantly improves on harmonic frequencies and estimates anharmonic frequencies with negligible computational time. |
Jamoliddin Khanifaev ; Eva Perlt ; Tim Schrader; |
| 115 | Dynamics of Liquid Bridges Between Patterned Surfaces Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have simulated the motion of a single vertical, two-dimensional liquid bridge spanning the gap between two flat, horizontal solid substrates consisting of alternating hydrophilic and hydrophobic stripes, using a multicomponent pseudopotential lattice Boltzmann method. This extends our earlier work where the substrates were uniformly hydrophilic or hydrophobic. |
Paulo Teixeira ; Rodirgo Coelho ; Margarida Rodrigues; |
| 116 | The Role of Hydrogen Bonding in Sunscreen Performance Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our work reveals key differences in the spectroscopy and chemical dynamics of anthranilates vs salicylates, with important implications for sunscreen performance. |
Natércia Rodrigues ; Vasilios Stavros ; Timothy Zwier ; Nicholas Hine ; Piyush Mishra ; Neil Cole-Filipiak ; Matthew Turner ; Maria Tesa-Serrate ; Konstantina Krokidi ; Jack Woolley ; Georgia Thornton ; Emily Holt ; Gareth Richings ; Tolga Karsili ; Michael Horbury ; Michael Staniforth ; Yoann Peperstraete; |
| 117 | On The Temporal Response of Instantaneous Two-Photon Processes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We show that the case of a temporal scan between two laser pulses gives rise to the two-photon signal. |
Debabrata Goswami; |
| 118 | Photocatalytic Degradation of Microplastics Over Ilmenite-Graphene Oxide Nanohybrid Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, complete photocatalytic removal of MPs is achieved using a nanohybrid of natural ilmenite (FeTiO 3) and graphene oxide (GO) synthesized via a microwave-assisted route. |
Janitha Dissanayake ; K. R. Jaliya Manuda ; Dilushan Jayasundara; |
| 119 | Efficient Removal of Microplastics Using Magnetic-Reduced Graphene Oxide (MrGO) As An Adsorbent Material Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, the utility of MRGO as an efficient adsorbent material for MPs was explored. |
M. W. Isuru Chanilka ; J. A. T. Sandupama ; K. R. Jaliya Manuda ; Dilushan Jayasundara; |
| 120 | Impact of Hydrogen Bonding on Proton-Coupled Electron Transfer Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This talk will present insights gained from our vibronically nonadiabatic PCET theory and nonequilibrium dynamical simulations. |
Sharon Hammes-Schiffer; |
| 121 | Effect of Intramolecular Hydrogen Bond Strength on The Ultrafast ESIPT Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: ESIPT reaction has garnered tremendous attention of theoretical and experimental researchers alike, ever since its first reported occurrence by Weller in 1956, 3 owing to its peculiar opto-electronic properties as well as its close resemblance to the proton transfer reactions in the biological systems. 4 Despite the considerable volumes of research dedicated, the study of ESIPT process continues to pose significant challenges, chiefly because of the intricate nature of its physical and chemical properties, such as quantum nature, cleavage and formation of hydrogen bond, the change in the properties of excited-state hydrogen bond, nuclear rearrange process etc. 5 We have theoretically investigated excited state double proton transfer in 1,8-dihydroxynaphthalene-2,7-dicarbaldehyde (DHDA). |
Diksha Pandey; |
| 122 | Investigating H Atom Transfer Dynamics in Β-Diketones Using Ultrafast Infrared Spectroscopies Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, ultrafast transient absorption (TA) and two-dimensional infrared (2D IR) spectroscopies were utilized to characterize the intramolecular H-bonding interactions and H atom transfer dynamics in a series of β-diketones and their deuterated isotopologues. |
Valerie Winkler ; Jessika Dean ; Mark Boyer ; Edwin Sibert ; Joseph Fournier; |
| 123 | Exploring Spectral Signatures of Proton Migration in Protonated Water Clusters Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Recent experimental advances have allowed for the collection of tag-free spectra of protonated water clusters of various sizes. In this talk, we will explore different theoretical and computational tools that can be used to assign and interpret these spectra, insights into proton migration that can be obtained from the spectra as well as some general trends in the spectroscopy of various sized clusters that can be used in interpreting spectra of related systems that contain delocalized protons. |
Anne McCoy ; Jacob Finney ; Pattarapon Moonkaen ; Rachel Huchmala; |
| 124 | Dynamic Aspects of Configurational Changes in The Structure of Protonated Water Clusters in Acetonitrile Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: The ongoing debate on the structure of the core solvation motif of the proton in water is based on the H 5 +O 2 Zundel-like and the H 9 +O 4/H 3 +O Eigen-like proton solvation … |
Ehud Pines ; Dina Pines ; Eve Kozari; |
| 125 | Constrained Nuclear-electronic Orbital (CNEO) Framework for Accurate and Efficient Simulations of Hydrogen Bonded Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: When compared to the conventional Born-Oppenheimer framework, the CNEO framework directly describes the quantum delocalized nature of nuclei, resulting in significantly improved vibrational spectra and reaction dynamics for hydrogen bonded systems than conventional ab initio molecular dynamics. |
Yang Yang; |
| 126 | Exploring Hydrogen Bonding Through Reduced Dimensional Treatments in Oblique Coordinates Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: These coordinates therefore provide a convenient starting point for reduced dimensional models, allowing for the inclusion of important potential couplings while retaining ease of interpretation. In this talk we will explore the application of the oblique coordinates to the construction of reduced dimensional local mode models in hydrogen bonded systems, looking at the benefits and restrictions of such a treatment to a series of prototypical water clusters and the formic acid dimer. |
Mark Boyer ; Edwin Sibert; |
| 127 | Excited-state Free Energies from An Exact Thermodynamic Cycle Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will present a theory that connects the excited-state Gibbs free energy from an exact thermodynamic cycle to standard chemical potential differences for spectroscopic transitions. |
Sarang Yeola ; Callum Douglass ; Aman Agrawal ; David Jonas; |
| 128 | Reservoir Response Described By Modified Analytical Treatments in Cavity Coupled Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Herein we use pump probe and two-dimensional infrared (2D IR) spectroscopy to describe both the polariton and reservoir response of sodium nitroprusside and W(CO) 6 inside microcavities. |
Cynthia Pyles ; Jeffrey Owrutsky ; Blake Simpkins ; Adam Dunkelberger; |
| 129 | Oral: New Multispectral Multidimensional Coherent Spectroscopies for Studying Ultrafast Photochemical Dynamics in Condensed Phases Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This talk will include progress in developing new coherent multidimensional spectroscopies that are geared towards measuring photochemical processes in the condensed phase, such as nonadiabatic dynamics in the vicinity of conical intersections, core-valence electronic correlations, and coherent charge migration. |
James Gaynor; |
| 130 | The "inherited" Organic Inventory of (exo)planets Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We focus in particular on the supply of refractory carbon to terrestrial worlds, from Earth-like to super-Earths and sub-Neptunes. |
Ted Bergin; |
| 131 | An Astronomer’s View of Molecules in Protoplanetary Disks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This talk will provide an overview of how recent molecular line observations of protoplanetary disks have advanced our understanding of disk chemistry and dynamics. |
Jane Huang; |
| 132 | Interstellar Ice and The Organic Inventory of Protoplanetary Disks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To understand the origin of ices in the Solar System, we need to investigate the chemical and physical evolution of ices from where they form in cold molecular clouds through inclusion in the cometary regions of protoplanetary disks. I will give an overview of the latest observational work, in particular those done with the James Webb Space Telescope (JWST), that tracks the ice abundances and physical environment along this evolutionary path. |
Adwin Boogert; |
| 133 | The Icy Landscape of Planet-forming Disks: New Constraints from Combined JWST and Laboratory Measurements Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will describe our recent progress retrieving disk ice abundances and mixing conditions using radiative transfer models along with a new library of laboratory spectra of ice mixtures. |
Jennifer Bergner; |
| 134 | The Chemical Inventory of Hot Corinos and Protoplanetary Disks: An Observer’s View Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will review what we know from an observational and chemical of view. |
IPAG Ceccarelli; |
| 135 | Modeling The Chemistry of Protoplanetary Disks Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Planet-forming disks around young stars exhibit a rich diversity in their chemical content, with observations over the past decade using the Atacama Large Millimeter Array and now … |
Uma Gorti; |
| 136 | The Mystery Element: Tracing Phosphorus from Stars to Planets Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we report new measurements of phosphorus-containing molecules in the ISM, including the detection of PO and PN in molecular clouds at the Galaxy’s edge, and in Orion-KL, the best studied star-forming region. |
Lucy Ziurys ; Lilia Koelemay ; Kate Gold ; Rajat Ravi ; Thomas Zega; |
| 137 | SOFIA/EXES Survey of Gaseous Water in The Binary Hot Core W3 IRS 5 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will present 5–8 μm spectroscopy (R~50,000) toward the hot core region associated with the massive young binary W3 IRS 5 using SOFIA/EXES. |
Jialu Li ; Adwin Boogert ; Andrew Barr ; Curtis DeWitt ; Maisie Rashman ; David Neufeld ; Nick Indriolo ; Yvonne Pendleton ; Edward Montiel ; Matt Richter ; Jean Chiar ; Alexander Tielens; |
| 138 | Oral: A Panel Discussion on Hot Corinos and Protoplanetary Disks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: How can we enhance our understanding of the chemistry and physics of hot corinos and protoplanetary disks to improve the interpretation of observational data? |
Partha Bera ; Alexander Tielens; |
| 139 | Study and Control of Reactive Collisions in The Quantum Regime Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will present different means to control chemi-ionizing collisions by quantum-state preparation. |
Katrin Erath-Dulitz ; Tobias Sixt ; Frank Stienkemeier; |
| 140 | Computing Chemical Potentials Made Easy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We developed a method that is able to extract chemical potentials from equilibrium molecular dynamics (MD) simulations. |
Bingqing Cheng; |
| 141 | Combining Chemical Physics with Quantum Optics for Solving The Open Quantum System Dynamics of Strongly Interacting Oscillators Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We combine the Monte Carlo wavefunction method for Markovian open quantum systems from quantum optics [1] with the multi-configuration time-dependent Hartree method (MCTDH) from chemical physics [2], to efficiently model coherent and dissipative processes of strongly interacting quantum oscillators, for applications in cavity QED with molecules [3]. |
Felipe Herrera; |
| 142 | Explaining The Structure Sensitivity of Pt and Rh for Aqueous-phase Hydrogenation of Phenol Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Herein, we identify the active facet of Pt and Rh catalysts for aqueous-phase hydrogenation of phenol and explain the origin of the size-dependent activity trends of Pt and Rh nanoparticles. |
Nirala Singh; |
| 143 | Core–hole Delocalization for Modeling X-ray Spectroscopies: A Cautionary Tale Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will discuss several common methods used to calculate steady-state X-ray absorption, emission, and photoelectron spectroscopy of molecules using first principles density- and wave function-based methods. |
Iulia Emilia Brumboiu ; Thomas Fransson; |
| 144 | Understanding The Behavior of Perfluorocarboxylic Acids at Aqueous InterfacesJenée D. Cyran Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We observed an increase in the hydrogen bonded O-H region SFG signal with an increase in chain length for fluorinated alkyl chains, which is the opposite effect for the nonfluorinated chains. |
Jenee Cyran; |
| 145 | Ultrafast Vibrational Sum Frequency Dynamics of SCN- and The Impact of Interfacial Hydrogen-Bonding Networks on The Vibrational Density of States Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This study highlights the effectiveness of SCN – as a probe molecule in exploring the VDOS differences for the O-D stretching and hydrogen-bonding environment at chemically and physically distinct aqueous/sapphire interfaces. |
Yunqian Zou ; Bijoya Mandal ; Mark DelloStritto ; Hao Li ; Somaiyeh Dadashi ; Eric Borguet; |
| 146 | Momentum-Dependent Nonlinear Optical Spectroscopy of Charged Aqueous Interfaces Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Applying the method to a model surfactant-water interface reveals a hidden weakly donor H-bonded water species, suggesting an asymmetric hydration-shell structure of fully solvated surfactant headgroups. |
Yao Hsiao ; Ting-Han Chou ; Animesh Patra ; Yu-Chieh Wen; |
| 147 | First-principles Studies of Raman Spectra of Electrified Si/water Interfaces Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our work provides valuable insights into electrified semiconductor/water interfaces at the molecular level, and into the identification of specific structural features through Raman spectroscopy. |
Zifan Ye ; Francois Gygi ; Giulia Galli; |
| 148 | Role of Solvation in Ionic Association Across Scales Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The events of ion pairing and clustering (small-scale ionic association) to nucleation to formation and growth of crystalline morphologies (large-scale ionic association) can be observed if the ion concentration is increased from a low concentration to a supersaturated state. In this presentation, we will discuss the role of solvent reorganization and exchange in mediating these processes in a supersaturated aqueous solution of Na 2SO 4. |
Santanu Roy ; Vera Bocharova ; Vyacheslav Bryantsev; |
| 149 | Chiral Molecular Interactions: Insights from The Gas-Phase Rotational and Condensed-Phase Chiroptical Spectroscopies Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, I will highlight two example chiral molecules: tetrahydro-2-furoic acid (THFA) and 1-phenyl-2,2,2-trifluoroethanol (PhTFE) which contain multiple functional groups, offering several hydrogen bonding sites. |
Yunjie Xu; |
| 150 | Investigating Local Interactions Between Ions of Like Charge in Carboxyl-Functionalized Ionic Liquids Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Herein, we investigate the structures adopted by the cryogenically cooled ternary complexes consisting of two cations and one anion (NTf 2 -) by analyzing their size- and isomer-selective vibrational band patterns. |
Payten Harville ; Olivia Moss ; Abhijit Rana ; Erica Bocanegra ; Ahmed Mohamed ; James Breton ; Mark Johnson; |
| 151 | Dissecting Dielectric Relaxations in Hydrogen-Bonding Solvents Via Frequency-Dependent Molecular Motions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: These behaviors can be dissected by frequency when an alternating current electrical field is applied directly in molecular dynamics simulations. We explore these motions, the interactions that cause them, and their connection to dielectric relaxation processes in hydrogen-bonding solvents and mixtures of hydrogen-bonding solvents. |
Rebecca Bone ; Kathleen Schwarz; |
| 152 | Unraveling The Dynamics and Microheterogeneity of Deep Eutectic Solvents: Insights from 2D IR Spectroscopy and Molecular Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We compare solute reorientation timescales and spectral diffusion timescales obtained from two-dimensional infrared spectroscopy with results from molecular dynamics simulations. This comparative analysis highlights the significant role played by inter-component hydrogen bond dynamics within the nanodomains, providing valuable insights into the determination of domain-specific microviscosity within DESs. |
Sayan Bagchi; |
| 153 | Probing Fingerprint-Combination Band Mode Coupling Through Multidimensional Spectroscopy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Through doubly vibrationally enhanced (DOVE) CMDS, we resolve coupling in acetonitrile between a fingerprint mode and combination bands whose transition dipole moments vary over two orders of magnitude. |
Ryan McDonnell ; Kelson Oram ; Mark Boyer ; Daniel Kohler ; Kent Meyer ; Edwin Sibert ; John Wright; |
| 154 | CH4 and CH2O Dynamics Encapsulated Inside The C60 Fullerene Cage: Far and Mid-IR Study Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We studied the dynamics of two quantum rotors, spherical top CH 4 and asymmetric top CH 2O encapsulated inside C 60, using low-temperature far- and mid-infrared spectroscopy. |
Tanzeeha Jafari ; Anna Shugai ; Urmas Nagel ; Toomas Rõõm ; Sally Bloodworth ; Gabriela Sitinova ; Elizabeth Marsden ; Vijyesh Vyas ; Malcolm Levitt ; Richard Whitby; |
| 155 | THz Zeeman Spectrum of NO Molecule Encapsulated in The Fullerene Molecular Cage Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we study the Zeeman splitting of NO 2Π 3/2 state at temperature 2.5 K, not possible in the gas phase, by encapsulating NO molecule in the molecular cage of C 60. |
Toomas Rõõm ; Tanzeeha Jafari ; Anna Shugai ; Urmas Nagel ; Mark Walkey ; Elizabeth Marsden ; Malcolm Levitt ; Richard Whitby; |
| 156 | Single Vibronic Level Fluorescence Spectra from Hagedorn Wavepacket Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we use two-dimensional global harmonic models to demonstrate the effects of displacement, distortion (squeezing), and Duschinsky rotation on SVL spectra. |
Jiri Vanicek ; Zhan Zhang; |
| 157 | Ab Initio Simulation of Single Vibronic Level Fluorescence Spectra of Anthracene Using Hagedorn Wavepackets Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Based on Hagedorn wavepackets, we have proposed a time-dependent approach [1] to compute SVL spectra from arbitrary initial vibrational levels, i.e., higher excitations in multiple modes, and validated it against exact quantum calculations on model systems. |
Zhan Tong Zhang ; Jiri Vanicek; |
| 158 | Spin-dependent Reactivity and Spin-flipping Dynamics in Oxygen Atom Scattering from Graphite Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we report scattering experiments for O( 3P, 1D) atoms colliding at a graphite surface, where the initial and final spin-states are determined. |
Barratt Park ; Zibo Zhao ; Yingqi Wang ; Ximei Yang ; Jiamei Quan ; Bastian Krüger ; Paula Stoicescu ; Reed Nieman ; Daniel Auerbach ; Alec Wodtke ; Hua Guo; |
| 159 | Clouds and Hazes in Exoplanet Atmospheres Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will discuss our current understanding of exoplanet clouds and hazes as revealed by observations from Hubble, JWST, and ground-based telescopes; the current state of the art for including aerosols in atmospheric models; and the past few years of laboratory haze studies, including unexpected carbon and sulfur sources for haze formation and their implications for warmer exoplanet atmospheres. |
Sarah Moran; |
| 160 | Molecules in Exoplanet Atmospheres Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: By measuring chemical abundances in exoplanet atmospheres we aim to constrain the conditions at the planets’ birth and over their evolutionary history, understand the unique chemical processes that shape their present-day conditions, and ultimately identify the signatures of life on other worlds. |
Eliza Kempton; |
| 161 | Photofragmentation of Buckybowls Corannulene (C20H10) and Sumanene (C21H12) Cations and Its Astrophysical Implications Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we experimentally investigate the photo-fragmentation pathways of two astronomically significant PAH cations and dications – Corannulene (C 20H 10) and Sumanene (C 21H 12), that are structural motifs of C 60, using a Dye laser integrated to the i-PoP setup[iii] to understand their sequential fragmentation pathways. |
Pavithraa Sundararajan; |
| 162 | Dissociation and Radiative Stabilization of An Interstellar Polycyclic Aromatic Hydrocarbon Cation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using the cryogenic electrostatic ion-beam storage ring DESIREE, we determine the absolute unimolecular dissociation rate coefficient from the time dependent neutral yield and Kinetic Energy Release distributions of stored beams of vibrationally hot 1-cyanonaphthalene (1-CNN) cations. |
Mark Stockett ; José Navarro Navarrete ; James Bull ; Henrik Cederquist ; Suvasthika Indrajith ; MingChao Ji ; Henning Schmidt ; Henning Zettergren ; Boxing Zhu; |
| 163 | Panel 3: Chemistry and Physics of Exoplanet Atmospheres Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: How can we enhance our understanding of the chemistry and physics of extrasolar atmospheres to improve the interpretation of observational data? |
Anne McCoy ; Partha Bera ; Alexander Tielens; |
| 164 | Probing The Primary Solvation Shell of Hydroxide and Observing Spin-Orbit Excited Dipole-Bound Resonances Using Cryogenic Photoelectron Spectroscopy Xue-Bin Wang Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our latest research includes probing the primary hydration shell of hydroxide and electronic Feshbach resonances of arginine-iodide anion clusters. |
Xue-Bin Wang; |
| 165 | Solvation Species of Hydrated Excess Protons in Liquid Water Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present unprecedented long-time ab-initio molecular dynamics simulations using a state-of-the-art hybrid-meta GGA exchange-correlation functional to simulate the temporal evolution of an excess proton in liquid water. |
Benjamin Fingerhut ; Sai Vamsikrishna Isukapalli; |
| 166 | Hydrogen-bonding Structure and Dynamics in Metal-organic Frameworks for Water Harvesting Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We will present our work on the characterization of hydrogen bonding interactions and dynamics of water in various metal-organic frameworks (MOFs) that exhibit exceptional reversible water uptake capabilities as a function of relative humidity. |
Francesco Paesani ; Ching-Hwa Ho ; Hilliary Frank; |
| 167 | Combined Classical and AIMD Simulations for Understanding The Extraction Mechanism of Li/Na/K Ions Using P-toluene Sulfonate/4-(trifluoromethyl) Benzene Sulfonate in Aqueous Medium Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the present study, we have carried out combined classical and ab-initio molecular dynamics simulations focusing on the interactions of various ions (Li, Na, K) with PTS and 4-(trifluoromethyl) Benzene Sulfonate (TBS) in water. |
Akshay Malik ; Arun Yethiraj; |
| 168 | Sub-picosecond Hydrogen-bond Anticorrelations of Water Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we characterize the inherent H-bond symmetry of water by studying water diluted in dimethylformamide with two-dimensional infrared (2D-IR) spectroscopy. |
Johannes Hunger; |
| 169 | Photomolecular Effect: Visible Light Interaction with Air-Water Interface Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We had used this hypothesis to explain why some of the past experiments on solar-interfacial evaporation from porous materials can exceed the apparent thermodynamic limit, calculated based on the energy of the incident light and latent and sensible heat required for water evaporation. In this work, we show that this process happens at the air-water interface by measuring the dependence of photomolecular effect on the wavelength, the angle of incidence, and the polarization of the incident light. |
Guangxin Lv ; Yaodong Tu ; James Zhang ; Gang Chen; |
| 170 | Tensor Sensitivity and Long-range Coulomb Interactions Improve The Accuracy and Extensibility of Machine Learning Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Many neural network architectures for machine learning potentials have relied only on short range interatomic distances. To overcome this simplification, we present the Hierarchically Interacting Particle Neural Network with Tensor Sensitivity, which processes geometric information via the full pairwise displacement vectors between nearby atoms, and Coulomb interaction extensions, which allow for physically constrained long-range interactions between atoms. |
Sakib Matin ; Bowen Han ; Justin Smith ; Alice Allen ; Nicholas Lubbers ; Adela Habib ; Nikita Fedik ; Xinyang Li ; Richard Messerly ; Ben Nebgen ; Ying Wai Li ; Sergei Tretiak ; Kipton Barros; |
| 171 | Structure and Dynamics of Water Ice Ih Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We presented a novel method to calculate the dynamics of water ice Ih. |
Tianran Chen ; David Tennant; |
| 172 | What Is Medium-density Amorphous Ice? Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we employ molecular dynamics simulations to investigate the formation of MDA. |
Ingrid de Almeida Ribeiro ; Debdas Dhabal ; Suvo Banik ; Arnab Neogi ; Subramanian Sankaranarayanan ; Valeria Molinero; |
| 173 | A Continuum of Amorphous Ices Between Low- and High-Density Amorphous Ice Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Motivated by the discovery of MDA, we perform computer simulations where amorphous ices are produced by isobaric cooling and isothermal compression/decompression. |
Nicolas Giovambattista ; Ali Eltareb ; Gustavo Lopez; |
| 174 | Water in Protoplanetary Disks: from Spitzer to JWST Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In recent decades, we have found abundant water vapor and ice in protoplanetary disks using infrared telescopes such as Spitzer and Herschel, and most recently JWST. With these facilities, we have developed a growing understanding of the trail of water from the interstellar medium to young planets. |
Klaus Ponttopidan; |
| 175 | Deuterated Water in Comets: Importance, Current Status, and Future Directions Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Comets are comprised of icy planetesimals left over from planet formation, and contain the least processed remnant material from solar system formation. This makes them ideal for … |
Mike DiSanti; |
| 176 | On The Formation of Complex Organic Molecules in Astrophysically-Relevant Laboratory Ices Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To better understand the possible inventory of COMs and their formation mechanisms inside the ices, laboratory experiments are necessary to simulate their chemical, energetic, and temperature conditions. This presentation describes an ultrahigh vacuum machine used to simulate these conditions to monitor and isomer-selectively detect key organic molecules capable of formation inside extraterrestrial ices. |
Andrew Turner ; Ralf Kaiser; |
| 177 | The OSIRIS-REx Mission and Organic-rich Materials from Asteroid Bennu Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This talk will provide a brief overview of the overall OSIRIS-REx mission and summarize some of the things that are being learned from study of the returned samples. |
Scott Sandford; |
| 178 | Tracing The Path of Iron: Detection of FeC (X 3Δi) in The Circumstellar Envelope of IRC+10216 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we present the interstellar identification of a second iron-containing molecule, FeC ( X 3Δ i). |
Lilia Koelemay ; Lucy Ziurys; |
| 179 | The Organic Molecular Continuum: Bridging The Gap at Planetary Nebulae Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, the current state of molecular chemistry in PNe will be presented, along with new results for select objects (e.g. M4-17 and M1-59). |
Katherine Gold ; Lucy Ziurys ; Deborah Schmidt; |
| 180 | Metal Chemistry in The Unusual Outflows of The Hypergiant Star VY Canis Majoris (VY CMa): A Focus on Salt Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To explore this phenomenon, ALMA at Band 6 was used to image the refractory molecules NaCl, AlO, AlOH, TiO 2, and, notably, KCl, with resolutions of 0.25" to 1". We combined this data with single-dish observations from the Arizona Radio Astronomy Observatory Submillimeter Telescope to capture total flux. |
Rajat Ravi ; Ambesh Singh ; Roberta Humphreys ; Anita Richards ; Lucy Ziurys; |
| 181 | Investigation of Fe2O3 Clusters: A First-principles Study Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The stability and reactivity of (Fe2O3)n clusters, ranging from n=2 to 6, are studied here using molecular dynamics simulations, genetic algorithms, and density functional theory (DFT) to understand their atomic-scale details. |
Anders Hellman; |
| 182 | Panel 2: A Panel Discussion of Solar System Bodies Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: How can we enhance our understanding of the chemistry and physics of solar system bodies to improve the interpretation of observational data especially in the JWST era? |
Alexander Tielens ; Partha Bera; |
| 183 | Symmetry-breaking Fluctuations Split The Porphyrin Q Bands Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our work reveals that Q-band splitting arises from slow and fast fluctuations of distinct chemical moieties that turn symmetry-forbidden transitions bright. |
Andres Montoya-Castillo ; Tim Zuehlsdorff ; Kye Hunter ; Zachary Wiethorn; |
| 184 | Hydrogen Bonding in Host-Guest Complexes – Cryogenic Ion Vibrational Spectroscopy of Calix[4]pyrroles in Complexes With Anions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present cryogenic ion vibrational spectroscopy and density functional theory calculations on complexes of OMC4P with halides, nitrate, and formate. |
Lane Terry ; Madison Foreman ; Anne Rasmussen ; Anne McCoy ; J. Mathias Weber; |
| 185 | Influence of 5-Fluorination, 2′-Fluorination, and 2′-Stereochemical Inversion on The Structure and Glycosidic Bond Stability of Protonated Canonical Cytidine Nucleosides Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Fluorinated nucleosides are well-established as anticancer and antiviral medications. As with many pharmaceuticals, the effects of synthetic modifications are often not well … |
Mary Rodgers ; Zachary Devereaux ; Neven Mikawy ; Harrison Roy ; Lucas Hamlow ; Chenchen He ; Yanlong Zhu ; Erik Soley ; Nathan Cummingham ; Giel Berden ; Jos Oomens; |
| 186 | Resolving The Adsorption Geometries of Single M-Terphenyl Isocyanide Ligands on Cu(100) with Vibrational Microscopy and Spectroscopy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we utilize STM-inelastic electron tunneling spectroscopy (IETS) to determine the chemical structure of single m-terphenyl isocyanide ligands on a Cu(100) surface. |
Liya Bi ; Alexandria Do ; Krista Balto ; Tod Pascal ; Joshua Figueroa ; Shaowei Li; |
| 187 | Revealing Couplings Among Chromophores in Melanin Through Femtosecond Laser Spectroscopy Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Unlike the many natural pigments that are small molecules, the melanin pigments found in nearly all organisms occur as nanoscale granules. These natural, organic nanomaterials … |
Bern Kohler; |
| 188 | Difference in Intramolecular Singlet Fission Trajectory for Protonated and Deuterated TIPS-pentacene Dimers: Plausible Effect of H-bonding and Vibrational Phase Matching Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Femtosecond stimulated Raman spectroscopy (FSRS) allows us to extract the time-resolved structural evolution of photoexcited molecules. In this contribution, we used FSRS under double pulse excitation to coherently amplify a particular vibration to examine its effect on the intramolecular singlet fission dynamics in the synthesized TIPS-pentacene dimers. |
Aritra Das ; Renee Frontiera; |
| 189 | Ultrafast 2D IR Studies of Internal Hydrogen Bonding Dynamics in Enzymes: The Influence of Substrate and Inhibitor Binding Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will discuss the use of a genetically-encoded label to examine how a competitive inhibitor perturbs dynamics at the interface of the Pyrococcus horikoshii ene-reductase homodimer, where a buried cluster of several crystallographically-defined water molecules contacts the label. |
Sean Moran; |
| 190 | Voltage-Dependent Structural Dynamics Measured with 2D IR Spectroscopy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have developed a transparent electrode with infrared plasmonic enhancement sufficient to measure FTIR and two-dimensional infrared spectra at submonolayer coverages on the surface to which a voltage can be applied. |
Martin Zanni; |
| 191 | Vibrational Fingerprints of Alkaline Phosphatase (ALP): An In-situ FTIR Study Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Alkaline phosphatase (ALP), a fundamental player in a wide array of vital biological processes, holds immense significance for researchers in the realms of both basic and applied sciences. Here we use Fourier-transform infrared spectroscopy (FTIR) to characterize the spectra and molecular vibrations of ALP, and p-nitrophenyl phosphate (PNPP) into p-nitrophenol (PNP) while subjecting this process to varying ALP concentrations. |
Haoyue Jiang ; Shannon Yan ; Liana Klivansky ; Zhijie Chen ; Carlos Bustamante ; Alessandra Lanzara ; Luca Moreschini; |
| 192 | Untangling Perturbations to Lipid Membrane Hydration Induced By Polystyrene Nanoplastics Through Multiscale Simulation and Experiment Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using uncrosslinked polystyrene nanoparticles as a model for nanoplastic particles, Laurdan fluorescence spectroscopy experiments have observed a concentration dependent blue shift that would typically be interpreted as a fluid to gel membrane phase transition for traditional nano-bio interactions. In the present work, we demonstrate using multi-scale molecular dynamics simulations that this does not appear to be the case; it instead appears that the flexible, hydrophobic nature, of polystyrene nanoparticles allows them to penetrate and dissolve into the membrane interior leading to a dehydration of Laurdan probe molecules that confounds traditional interpretation of Laurdan fluorescence. |
Zeke Piskulich ; Laura Kesner ; Zeev Rosenzweig ; Qiang Cui; |
| 193 | A Nematic Coffee Ring Effect Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: IN this talk I will report on our findings from the collected class data and some open questions. |
Alexander Klotz ; Donald Ferschweiler ; Jack Keller ; Derek Wingard ; Fanuel Mendez ; Adrean Alva ; Armando Reynoso ; Nicholas Cuomo ; Victor Corona ; Therese Obara ; Owen Sneddon ; Jose Chavez ; Ahmad Zaghari; |
| 194 | Physics of Water Imbibition in Hydrogel Coated Seeds Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Unfortunately, the reason behind the dichotomy of these germination rates is unknown. To investigate the effect of a hydrogel seed coat on water transport, we designed artificial seeds made of clay and coated them with an alginate hydrogel. |
Joshua Green ; Tori Phillips ; Jean-Francois Louf; |
| 195 | Evaporation of Water Confined in A Cylindrical Pore Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To improve the design of porous materials for future applications such as water purification, we utilize molecular dynamics simulation to investigate the molecular mechanism of water vaporization enthalpy reduction under nanoconfinement. |
Fangzhou Yu ; Shengfeng Cheng; |
| 196 | Molecular Dynamics Simulations Study of Supercooled Aqueous Solutions of Sodium Perchlorate: The Effect of Martian Solutes on Thermodynamics and Structure of Water Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will focus into the supercooled region where the anomalies that water shows with respect to other simple liquids, are enhanced. |
Paola Gallo; |
| 197 | Thermodynamic Modeling of Equilibrium Phase Transitions in Confined Fluids Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We employ mean-field theory to approximate the guest-guest interactions and Mayer’s f-function for the host-guest interactions in a 3-dimensional unit cell. |
Gunjan Auti ; Soumyadeep Paul ; Shohei Chiashi ; Hirofumi Daiguji; |
| 198 | Dielectric Constant of Mixture of Polymers and Ionic Liquids and Its Effect on Ionic Conductivity Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we calculate the dielectric constant of a mixture of polymers and ionic liquids using Stockmayer fluid molecular dynamics simulations. |
Issei Nakamura ; Amalie Frischknecht ; Mark Stevens; |
| 199 | Extending The Potential Energy Landscape Formalism to Quantum Liquids Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will extend the PEL formalism to study liquids that obey quantum mechanics, enabling for the description of NQE. |
Yang Zhou ; Yang Zhou ; Ali Eltareb ; Gustavo Lopez ; Nicolas Giovambattista; |
| 200 | Machine Learning-based Screening for Ionic Liquid Pretreatment of Plant Biomass for Biofuel Production Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: While some ionic liquids (ILs) exhibit the capacity to dissolve and depolymerize lignin, crafting an effective IL specifically tailored for lignin dissolution remains a formidable task. To address this issue, the COnductor-like Screening MOdel for Real Solvents (COSMO-RS) model was used to screen ILs by computing logarithmic activity coefficients (ln(γ)) of lignin. |
Brian Taylor ; Kenneth Sale; |
| 201 | Parametrically Managed Activation Function for Fitting A Neural Network Potential with Physical Behavior Enforced By Lower-level Density Functional Theory Calculation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The goal of this work is to combine the efficiency of machine learning with human intelligence for regions where we do not need accurate data, e.g., large subsystem separations. |
Suman Bhaumik ; Yinan Shu ; Donald Truhlar; |
| 202 | Phase Diagram Construction of Poly (ethylene Oxide) (PEO) and 1-butyl-3-methylimidazolium Tetrafluoroborate ([BMIM][BF4]) Mixture with Local Affinity Vector and Unsupervised Machine Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We use machine learning methods to study the phase behavior of polymers in ionic liquids. |
Inhyuk Jang ; Arun Yethiraj; |
| 203 | TorsionBackDiff: A Torsional Diffusion Model for Generalized, Transferable Protein Backmapping Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Coarse-grained (CG) models have been an important tool in the study of protein structures, their thermodynamic characteristics, and conformational dynamics. |
Yikai Liu ; Guang Lin ; Ming Chen; |
| 204 | Using Random Walks to Elucidate Structural Dependence of Na+ Diffusion in Nav 1.7 Channel Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a Continuous Time Random Walk method to simulate ion transport in the channel as a discretized lattice. |
Ronnie Mondal ; Valerie Vaissier Welborn; |
| 205 | Data-Driven Investigation of Nuclear Quantum Effects in Liquid Organic Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the most comprehensive NQE study to date, we employ Path Integral Molecular Dynamics (PIMD), classical MD simulations and various statistical methods to investigate the impact of NQEs on the density, thermal expansion coefficient, isothermal compressibility, dielectric constant, and the heat of vaporization of 87 liquid organic systems spanning various functional groups and molecular features. |
Baris Eser Ugur ; Michael Webb; |
| 206 | Functional-renormalization-group Approach to Classical Liquids with Short-range Repulsion: A Scheme Without Repulsive Reference System Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduce the cavity distribution functions to avoid the appearance of divergent terms and choose a path to reduce the error caused by the decomposition of higher-order correlation functions. |
Takeru Yokota ; Jun Haruyama ; Osamu Sugino; |
| 207 | Unusual Dynamics of Tetrahedral Liquids Caused By The Competition Between Dynamic and Chemical Heterogeneity Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will discuss our recent neutron spin echo measurements of the collective dynamics as well as molecular dynamics (MD) simulations, using a neural network forcefield (NNFF), of another prototypical AX2-type tetrahedral network liquid, ZnCl2. |
Lucas Trojanowski ; Shao-Chun Lee ; Peter Falus ; Juscelino Leao ; Antonio Faraone ; Yang (YZ) Zhang; |
| 208 | Title: "Towards A "standard Model" of Liquid State Physics"Focus Session: Physics of LiquidsInvited Speaker: Alessio Zaccone Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This of course includes the emergence of rigidity as a function of frequency of mechanical oscillation or as a function of confinement, and the Maxwell interpolation between viscous (Newton) and elastic (Hooke) limits, which has remained largely an empirical assumption in many theories of liquids and supercooled liquids, from generalized hydrodynamics to mode-coupling theory. In my talk I will show that these open issues can be understood mechanistically, and in comparison with experiments, by combining advances from three conceptual frameworks: i) the k-gap theory of liquid thermodynamics [1], ii) the Instantaneous Normal Modes theory of liquid dynamics [2-4], and iii) the nonaffine response theory of liquids and glasses [5,6,7]. |
Alessio Zaccone; |
| 209 | Toward A Robust Definition of Random Close Packing Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we draw inspiration from liquid state theory to identify rcp with the inherent structure of a hard sphere liquid. |
Patrick Charbonneau ; Peter Morse ; Giampaolo Folena; |
| 210 | Crystal Nucleation Analysis from The Time Evolution of Local Particle Environments Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We combine general features of the local atomic arrangements with a deep learning model to discover the unique structures that form during crystal nucleation. |
Steven Hall ; Porhouy Minh ; Sapna Sarupria; |
| 211 | Effect of Interaction Potential on Crystal Nucleation Mechanisms and Kinetics for Lennard-Jones-like Particles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We explore the impact of a softened Lennard-Jones potential on crystal nucleation using path sampling techniques and reaction coordinate analyses. |
Porhouy Minh ; Steven Hall ; Ryan DeFever ; Sapna Sarupria; |
| 212 | What Features of A Liquid Contact Layer Help Minimize Thermal Boundary Resistance Near A Crystalline Wall ? Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we present results of extensive NEMD studies of a layer of simple liquid confined between two crystalline walls maintained at a constant temperature differential. |
Hiroki Kaifu ; Sandra Troian; |
| 213 | Reactive Phase Behavior of Molten Alkali Carbonates and Hydroxides Using Molecular Simulations and Ab Initio-based Machine Learning Models Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We perform direct coexistence simulations to analyze dissociation reactions at different conditions. |
Dina Kussainova ; Athanassios Panagiotopoulos; |
| 214 | Silicon Nitride Crystallization Study Via Molecular Dynamics and The Ultra-Fast 3-body (UF3) Machine-learned Interatomic Potential Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present an analysis of amorphous silicon nitride structure and dynamic properties of the amorphous to crystalline transition. |
Tesia Janicki ; Jason Gibson ; Carlos Chacon ; Edwin Chiu ; Scott Grutzik ; Khalid Hattar ; Paul Kotula ; Hojun Lim ; Calvin Parkin ; Jennie Podlevsky ; Aashique Rezwan ; Richard Hennig ; Christopher Bishop ; J Matthew Lane; |
| 215 | Generating Transition Paths with Markov Bridges Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a method to sample Markov chain trajectories constrained to both initial and final condition, which we term Markov bridges. |
Guillaume Le Treut; |
| 216 | Solving Differential Equations for Chemical Kinetics Using Quantics Tensor Train Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This study considers compression in QTT format of nonlinear ordinary differential equations for chemical kinetics models. |
Rihito Sakurai ; Wataru Mizukami ; Yuta Mizuno ; Yusuke Himeoka ; Hiroshi Shinaoka; |
| 217 | Flow Field Analysis of Nonequilibrium Chemical Processes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: While there are many methods that can be applied to understand chemically reactive systems in thermodynamic equilibrium, in nonequilibrium cases there is currently a void of suitable theoretical approaches. In this talk, I will show how we are working to solve this problem by applying fluid dynamics methods, specifically, flow field analysis, to the results of atomistic simulations and simulations of chemical reaction networks. |
Galen Craven; |
| 218 | Bistable Phases of Diazodiphenylmethane on Cu(111): Revelations from Inelastic Tunneling Spectroscopy and Ab Initio Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the ever-changing field of information technology, molecular-scale electronics can benefit from molecules with switchable stable states whose transitions can be controlled. We have found diazodiphenylmethane (Ph 2CN 2) adsorbed on Cu(111) to display this bistable configuration. |
Dave Austin ; Eric Switzer ; Yunjun Cao ; Karina Morgenstern ; Talat Rahman; |
| 219 | Substitution of Hydrogens with Fluorine Impact on Second-Generation Molecular Motors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present results of studies of the impact of fluorine substitution in the stator on second-generation molecular motors. |
Ivan Tambovtsev ; Yorick Leonard A. Schmerwitz ; Hannes Jonsson; |
| 220 | Enhancing Protein Stability: Tuning Hydrophobic Interactions with Additives Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work provides insights into the molecular-level mechanisms of additive-induced stabilization and lays the foundation for future studies on rational formulation design. |
Praveen Muralikrishnan ; Jonathan Zajac ; Sapna Sarupria ; Caryn Heldt ; Sarah Perry; |
| 221 | Theory of Entangled Two-photon Emission/absorption [E2P- EA] Between Molecules Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a comprehensive study of the theory of entangled two-photon emission/absorption (E2P-EA) between a many-level cascade donor and a many-level acceptor (which could be quantum dots or molecules) using second-order perturbation theory. |
Tse-Min Chiang ; George Schatz; |
| 222 | Ab Initio Molecular Dynamics Study of Ion-specific Olivine Dissolution with Implications to CO2 Mineralization Geosequestration Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, I show that the ab initio molecular dynamics (AIMD) and metadynamics simulations enable quantitative analysis of reaction pathways, thermodynamics, and kinetics of the Mg 2+ and Ca 2+ ion dissolutions from CO 2-reactive minerals (olivine endmembers), which are the rate-determining steps for CO 2 mineralization geosequestration. |
Hsieh Chen; |
| 223 | Estimating Thermally Driven Magnetic Field Fluctuations Near Nanoscale Ferromagnets – Understanding Signal Loss in Magnetic Resonance Force Microscopy (MRFM) Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a novel simulation protocol – ground, excite, ring, Fourier transform (GERFT) – to estimate thermomagnetic fluctuations in nanoscale ferromagnets. |
Russell Burgett ; John Marohn ; Robert McMichael; |
| 224 | Reliable Deposition of Gold Nanoparticle Projectiles Launched from An Ion Trap Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the talk, we will present preliminary data on the focusing of the particle’s deposition location using an electrostatic lens. |
Joyce Coppock ; B. E. Kane; |
| 225 | Topological Insulator Single Molecule Circuits Formed with Neutral Organic Radicals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Neutral diradicals which possess open-shell character but do not require oxidation are a promising class of molecules that have not been probed in molecular junctions in ambient conditions to date. Here, I will present our recent single molecule conductance measurements and electronic structure calculations on a class of such molecules in solution at room temperature on gold. |
Maria Kamenetska; |
| 226 | Impact of Structural Changes to The Electronic Properties of PbS Colloidal Quantum Dots Via DFT Study Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work specifically employed three toy models to isolate, within the PbS core, the impacts of atomic coordination, cation-rich structures, and lattice distortions. |
Olivia Pavlic ; Adam Colbert ; Janice Boercker ; Patrick Yee ; Gregory Forcherio; |
| 227 | Nanoscale Fluorescence Microscopy Maps Cathodic Pitting Corrosion Reactions on Carbon Steel Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our work enables real-time observation of the cathodic pitting corrosion reaction rate on the nanoscale. |
Zechariah Pfaffenberger ; Mark Siegel ; Lianlian Liu ; Lydia Kisley; |
| 228 | Simultaneous Spectroscopic PH Detection and Single-molecule, Super-resolution Fluorescence Microscopy of Corrosion in Situ Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: The ability to acquire local pH information is key to understanding corrosion processes, as detection of areas with low pH can inform where active corrosion reactions are taking … |
Mark Siegel ; Zechariah Pfaffenberger ; Lianlian Liu ; Lydia Kisley; |
| 229 | SrₓBa₁₋ₓFeO₃₋ᵧ As An Improved Oxygen Carrier for Chemical Looping Air Separation: A Computational and Experimental Study Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using experimental oxygen-temperature-programmed desorption (TPD) and thermogravimetric analysis (TGA), we show that Sr₀․₂₅Ba₀․₇₅FeO₃ has improved oxygen storage capacity (OSC), oxidation, and reduction kinetics over pristine SrFeO₃ at temperatures ranging from 300-500 °C. |
Shree Ram Acharya ; Eric J. Popczun ; Hari P. Paudel ; Sittichai Natesakhawat ; Yuhua Duan ; Jonathan W. Lekse; |
| 230 | Averting The Infrared Catastrophe in The Gold Standard of Quantum Chemistry Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present a novel perturbative triples formalism denoted as (cT) that yields convergent correlation energies in metallic systems. |
Andreas Irmler ; Nikolaos Masios ; Tobias Schaefer ; Andreas Grueneis; |
| 231 | Capturing Symmetric Correlation for Fermionic Systems with A Jastrow Factor Based on Spectral Neighbor Analysis Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present an initial assessment of the performance of the SNAP Jastrow. |
Amanda Dumi ; Raymond Clay ; Luke Shulenburger; |
| 232 | Enhanced Twist-Averaging Technique for Magnetic Metals: Applications Using Quantum Monte Carlo Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose an improved twist-averaging scheme for quantum Monte Carlo methods that use converged Kohn-Sham or Hartree-Fock orbitals as the reference. |
Abdulgani Annaberdiyev ; Panchapakesan Ganesh ; Jaron Krogel; |
| 233 | Ground and Excited States from Quantum Manifold Approaches Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we look at solutions of the ground and excited state problem using manifold-based techniques, using structures which naturally encode constraints, and a framework that directly optimizes the state. |
Scott Smart ; Prineha Narang; |
| 234 | Quantum Computing and Quantum Information Approach to Quantum Dynamics in Condensed Phase Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will present the quantum algorithms we developed in my group that can capture the exact non-Markovian dynamics, and apply it to charge and exciton transfer processes in the condensed phase environment. |
Fei Wang; |
| 235 | EvGW Ionization Potentials at G0W0 Cost Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will show that including an approximation to the derivative discontinuity (DD) of the nearly correct asymptotic potential (NCAP) exchange-correlation functional yields G0W0@NCAP-DD quasiparticle energies comparable to the more expensive evGW@GGA energies. |
Daniel Mejia-Rodriguez ; Niranjan Govind ; Edoardo Aprà; |
| 236 | Nonadiabatic Dynamics in Two-Dimensional Perovskites Assisted By Machine Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: An exploration of the on-the-fly non-adiabatic couplings (NAC) for nonradiative relaxation and recombination of excited states in 2D Dion-Jacobson (DJ) lead halide perovskites (LHP) is accelerated by a machine learning approach to ab initio molecular dynamics. |
David Graupner ; Dmitri Kilin; |
| 237 | Capturing Electrochemical Signatures of Real Space Twisted Bilayer Graphene Domains Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We derive kinetic reaction rates from a modified Marcus-Hush-Chidsey theory combining input from a tight binding model that describes the electronic structure of bilayer graphene. |
Mohammad Babar ; Venkat Viswanathan; |
| 238 | 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 O-BODIPY. |
Kangkai LIANG; |
| 239 | Harnessing Reduced-Symmetry Molecules to Guide Surface Assemblies Into Covalent 2D Organic Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This unpredictability stems from a lack of control over molecular site reactivity and from an accompanying symmetry loss during dehydrogenation and dehydrohalogenation processes. Here, we introduce a controlled pathway for these processes, achieved by the targeted functionalization of the pyrrole ring of Zinc Tetraphenylporphyrins. |
Sylvie Rangan ; Kun Zhu ; Yang Zhang ; Udbhav Kaushik ; Elena Galoppini ; Robert Bartynski; |
| 240 | Quenching of Phen Green-SK Quantifies Metal Corrosion in Ethanol-based Environments Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our work shows PGSK can efficiently quantify anodic chemical reactions at metal interfaces, especially in organic solvents or other non-aqueous environments where the application of electrochemical techniques is limited by the poor conductivity of surrounding medium. |
Lianlian Liu ; Lydia Kisley ; Zechariah Pfaffenberger ; Mark Siegel; |
| 241 | First-principles Study of The Tritium Formation in Γ-LiAlO2 Pellets and Diffusion Into Zircaloy-4 Getter Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, using first-principles density functional theory, we will elucidate the formation and diffusion pathways of T species (T, OT, T 2, T 2O, CT 4 etc.) in γ-LiAlO 2 depending on the surface structure, vacancy types and different kinds of impurities. |
Yuhua Duan ; Hari Paudel ; De Nyago Tafen ; Ting Jia ; David Senor ; Andrew Casella; |
| 242 | Unravelling CdSe Nanocrystal Surface Structures with Relativistic DFT Calculations of Solid-State NMR Spectra Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We performed relativistic DFT calculations of cadmium and selenium magnetic shielding tensors with (i) the 4-component Dirac-Kohn-Sham (DKS) Hamiltonian, and (ii) the scalar and (iii) spin-orbit levels within the ZORA Hamiltonian. |
Rana Biswas ; Yunhua Chen ; Javier Vela ; Aaron Rossini; |
| 243 | Oral: Understanding Growth Dynamics and Stability of Hydrothermally Synthesized TMDCs QDs Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We aim to discuss, through various morphological and optical observation, the fundamental study of the evolution of hydrothermally synthesized Molybdenum Disulfide QDs considering ‘reaction time’ as the controlling parameter. |
Geetika Sahu ; Chanchal Chakraborty ; Subhadeep Roy ; Souri Banerjee; |
| 244 | Towards Controlling Local Excitons with Chiral Edge States in The Terraced Bilayer 1T’-WTe2/CrI3 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present: (1) a new scheme for describing local excitons in ML CrI3 which features an excited-state single-determinant of natural orbitals obtained from iterative selected configuration interaction expansions starting from mean-field single-particle orbitals, and (2) evidence for the possibility of realizing dissipationless chiral edge states in a terraced CrI3/WTe2 bilayer (BL) heterostructure. |
Daniel Staros ; Brenda Rubenstein ; Panchapakesan Ganesh ; Anouar Benali ; kevin gasperich ; Abdulgani Annaberdiyev; |