Modeling the dynamics of quantum systems coupled to large dimensional baths using effective energy statesThe quantum dynamics of a low-dimensional system in contact with a large but finite harmonic bath is theoretically investigated by coarse-graining the bath into a reduced set of effective energy…Loïse Attal, Cyril Falvo, Florent Calvo et al.·Dec 6, 2023SaveLearn
Extracting vibrational anharmonicities from short driven molecular dynamics trajectoriesAnharmonicities provide a wealth of information about the vibrational dynamics, mode coupling and energy transfer within a polyatomic system. In this contribution we show how driven molecular…Pascal Parneix, Romain Maupin, Loïse Attal et al.·Dec 6, 2023SaveLearn
Exciton dynamics from the mapping approach to surface hopping: Comparison with F\"orster and Redfield theoriesWe compare the recently introduced multi-state mapping approach to surface hopping (MASH) with the F\"orster and Redfield theories of excitation energy transfer. Whereas F\"orster theory relies on…Johan E. Runeson, Thomas P. Fay, David E. Manolopoulos·Dec 6, 2023SaveLearn
A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integralsA novel implementation of the coupled-cluster singles and doubles (CCSD) approach is presented that is specifically tailored for the treatment of large, symmetric systems. It fully exploits Abelian…Tommaso Nottoli, Jürgen Gauss, Filippo Lipparini·Dec 6, 2023SaveLearn
Hydrogel modified evaporation interface for highly stable membrane distillationSurface effect of low-surface-tension contaminants accumulating at the evaporation surface can easily induce membrane wetting in the application of membrane distillation, especially in hypersaline…Yanni Ma, Zehua Yu, Xifan Fu et al.·Dec 6, 2023SaveLearn
Positron annihilation and binding in aromatic and other ring moleculesAnnihilation spectra are presented for aromatic and heterocyclic ring molecules resolved as a function of incident positron energy using a trap-based positron beam. Comparisons with the vibrational…E. Arthur-Baidoo, J. R. Danielson, C. M. Surko et al.·Dec 5, 2023SaveLearn
Conductivity of concentrated salt solutionsThe conductivity of concentrated salt solutions has posed a real puzzle for theories of electrolytes. Despite a quantitative understanding of dilute solutions, an analytical theory for concentrated…Olga I Vinogradova, Elena F Silkina·Dec 5, 2023SaveLearn
Mixed Quantum/Classical Theory (MQCT) Approach to the Dynamics of Molecule-Molecule Collisions in Complex SystemsWe developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex…Carolin Joy, Bikramaditya Mandal, Dulat Bostan et al.·Dec 4, 2023SaveLearn
Sparse Full Configuration InteractionWe propose an efficient deterministic method to calculate the full configuration interaction (FCI) ground state energy. This method leverages the sparseness of the Lanczos basis vectors that span the…Lijun Wang·Dec 4, 2023SaveLearn
Statistic electromotive force of solid-state conductor P / polar liquid L / solid-state conductor N capacitorBased on the energy conversion of the dynamic electric effect from the solid/liquid contact double electric layer is the dynamic electromotive potential, this paper studies the static appearance and…Zhengliang Wang, Shanfei Chen, Gelin Wang·Dec 4, 2023SaveLearn
Enhanced Persistent Orientation of Asymmetric-Top Molecules Induced by Cross-Polarized Terahertz PulsesWe investigate the persistent orientation of asymmetric-top molecules induced by time-delayed THz pulses that are either collinearly or cross polarized. Our theoretical and numerical results…Long Xu, Ilia Tutunnikov, Yehiam Prior et al.·Dec 4, 2023SaveLearn
Reducing the time-step errors in diffusion Monte CarloWe modify the reweighting factor of the projector used in diffusion Monte Carlo to reduce the time-step error of the total energy. Further, we present a reweighting scheme that has the desirable…Tyler A. Anderson, Manolo C. Per, C. J. Umrigar·Dec 3, 2023SaveLearn
Time dependent Vibrational Electronic Coupled Cluster (VECC) theory for non-adiabatic nuclear dynamicsA time-dependent vibrational electronic coupled-cluster (VECC) approach is proposed to simulate photoelectron/ UV-VIS absorption spectra, as well as time-dependent properties for non-adiabatic…Songhao Bao, Neil Raymond, Marcel Nooijen·Dec 2, 2023SaveLearn
Converging Divergent Paths: Constant Charge vs. Constant Potential Energetics in Computational ElectrochemistryUsing the example of a proton adsorption process, we analyze and compare two prominent modelling approaches in computational electrochemistry at metallic electrodes - electronically canonical,…Nicolas G. Hörmann, Simeon D. Beinlich, Karsten Reuter·Dec 1, 2023SaveLearn
Modeling of high harmonic generation in the C60 fullerene using ab initio, DFT-based and semiempirical methodsWe report calculations of the high harmonic generation spectra of the C60 fullerene molecule, employing a diverse set of real-time time-dependent quantum chemical methods. All…Aleksander P. Woźniak, Robert Moszyński·Dec 1, 2023SaveLearn
Ab initio calculations of the high-order harmonic enhancement in small noble gas clustersWe report calculations of the high-order harmonic spectra of few-atomic clusters of two noble gases, helium and krypton, subjected to laser pulses of intensities above 1013…Aleksander P. Woźniak, Robert Moszyński·Dec 1, 2023SaveLearn
On the performance of HRPA(D) for NMR spin-spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compoundsIn this study, the performance of the doubles-corrected higher random-phase approximation (HRPA(D)) has been investigated in calculations of NMR spin-spin coupling constants (SSCCs) for 58 molecules…Louise Møller Jessen, Stephan P. A. Sauer·Dec 1, 2023SaveLearn
Digitalization of Free-Radical PolymerizationCurrent paper presents the first attempt of the digitalization of a complex polymerization process representing free-radical polymerization of vinyl monomers in the presence of small additives of…Elena F. Sheka·Dec 1, 2023SaveLearn
Nonadiabatic conical intersection dynamics in the local diabatic representation with Strang splitting and Fourier basisWe develop and implement an exact conical intersection nonadiabatic wave packet dynamics method that combines the local diabatic representation, Strang splitting for the total molecular propagator,…Bing Gu·Dec 1, 2023SaveLearn
Transfer learning for predicting source terms of principal component transport in chemically reactive flowThe objective of this study is to evaluate whether the number of requisite training samples can be reduced with the use of various transfer learning models for predicting, for example, the chemical…Ki Sung Jung, Tarek Echekki, Jacqueline H. Chen et al.·Dec 1, 2023SaveLearn
Artificial bees collect diverse conformers of small organic moleculesThe conformational mobility of organic molecules defined as a variability of practically accessible conformers plays a critical role in determining electronic, chemical, and physical properties…Anastasiia Smirnova, Maxim Yablonskiy, Ekaterina Marchenko et al.·Nov 30, 2023SaveLearn
Measurement of Enthalpy and Entropy of the Rate-Determining Step of a Model Electrocatalyst for the Oxygen Evolution ReactionExperimentally determined thermodynamic parameters are rarely reported for electrocatalytic reactions including the oxygen evolution reaction (OER). Yet, they contain unique and valuable mechanistic…Joaquín Morales-Santelices, Marcel Risch·Nov 30, 2023SaveLearn
Transfer Learning across Different Chemical Domains: Virtual Screening of Organic Materials with Deep Learning Models Pretrained on Small Molecule and Chemical Reaction DataMachine learning is becoming a preferred method for the virtual screening of organic materials due to its cost-effectiveness over traditional computationally demanding techniques. However, the…Chengwei Zhang, Yushuang Zhai, Ziyang Gong et al.·Nov 30, 2023SaveLearn
AB-G0W0: A practical G0W0 method without frequency integration based on an auxiliary boson expansionCommon G0W0 implementations rely on numerical or analytical frequency integration to determine the G0W0 self-energy, which results in a variety of practical complications. Recently, we…Johannes Tölle, Garnet Kin-Lic Chan·Nov 30, 2023SaveLearn
Energy Gap from Step Structure of the Analytically Inverted Non-Additive Kinetic PotentialThe bandgap constitutes a challenging problem in density functional theory (DFT) methodologies. It is known that the energy gap values calculated by common DFT approaches are underestimated. The…Mojdeh Banafsheh, David A. Strubbe·Nov 29, 2023SaveLearn