chemical-physics

Documents about chemical-physics

• Scaling up the transcorrelated density matrix renormalization group#128413arXiv (OAI)
• Surmounting potential barriers: hydrodynamic memory hedges against thermal fluctuations in particle transport#131169arXiv (OAI)
• Generalized spheroidal wave equation for real and complex valued parameters. An algorithm based on the analytic derivatives for the eigenvalues#131303arXiv (OAI)
• SmileyLlama: Modifying Large Language Models for Directed Chemical Space Exploration#139090arXiv (OAI)
• The molecular chemistry of nanoscale organic matter in asteroid Ryugu#141764arXiv (OAI)
• Variational Quantum Eigensolver-Based Quantum Bootstrap Embedding for Molecules#608908arXiv (OAI Expanded)
• Multi-Agent Closed-Loop Reasoning for Organic Structure Elucidation from Multimodal Spectra#609153arXiv (OAI Expanded)
• Elucidating Trace Gas Interactions with Ice Surfaces using Molecular Dynamics#609270arXiv (OAI Expanded)
• Separation of Flexible Enantiomers Using Shear Flow#609278arXiv (OAI Expanded)
• When do machine-learned exchange-correlation improvements inherit into density-functional tight binding?#609294arXiv (OAI Expanded)
• Data-Efficient Construction of Material-Specific Machine-Learning Interatomic Potentials from Ab Initio Molecular Dynamics Trajectories#609316arXiv (OAI Expanded)
• Universal Thermodynamic Interatomic Potentials for Crystalline Materials#609662arXiv (All)
• GPU implementation of mixed quantum-classical Liouville molecular dynamics without momentum jump#609700arXiv (All)
• Polarization-dependent Intensity Ratios in Double Resonance Spectroscopy#609731arXiv (All)
• Semi-Local Exchange-Correlation Approximations in Density Functional Theory#609873arXiv (All)
• Theory of Lineshapes in Optical-Optical Double Resonance Spectroscopy#609897arXiv (All)
• Probing of Core Excitons in Solid NaF with Polarization-Selective Attosecond Time-Resolved Four-Wave Mixing Spectroscopy#609902arXiv (All)
• Transferable FB-GNN-MBE Framework for Potential Energy Surfaces: Data-Adaptive Transfer Learning in Deep Learned Many-Body Expansion Theory#609906arXiv (All)
• Variational Quantum Eigensolver-Based Quantum Bootstrap Embedding for Molecules#609970arXiv (All)
• Discovering Physically Interpretable Mathematical Expression for Predicting CO2 Adsorption in Metal-Organic Frameworks via Machine Learning-Symbolic Regression#610949arXiv (OAI Expanded)
• Discovering Physically Interpretable Mathematical Expression for Predicting CO2 Adsorption in Metal-Organic Frameworks via Machine Learning-Symbolic Regression#612426arXiv (All)
• Strong Adsorption between Uranium Dicarbide and Graphene Surface Induced by f Electrons#612661arXiv (All)
• Electron Delocalization Determined Anomalous Stability in Small Water Rings#612663arXiv (All)
• Structural and electronic properties of uranium-encapsulated Au14 cage#612664arXiv (All)
• Covalent features in the hydrogen bond of a water dimer: molecular orbital analysis#612665arXiv (All)
• The self-consistent charge density functional tight-binding (DFTB) theory study of carbon adatoms using tuned Hubbard U parameters#612666arXiv (All)
• Electronic structure contribution to hydrogen bonding interaction of a water dimer#612667arXiv (All)
• Spin Polarization and Dispersion Effects in Emergence of Roaming Transition State for Nitrobenzene Isomerization#612669arXiv (All)
• Electronic quantum effect on hydrogen bond geometry in water dimer#612671arXiv (All)
• Unidirectional Oriented Water Wire in Short Nanotube#612677arXiv (All)
• Quantum resonant tunnelling enhances hydrogen bond rotation of confined water#612684arXiv (All)
• Quantum tunnelling in hydrogen atom transfer brings uncertainty to polymer degradation#612685arXiv (All)
• The generality of uncooperative and cooperative effects in elementary hydrogen-bonded systems#612692arXiv (All)
• Paradoxical constitutive law between donor O-H bond length and its stretching frequency in water dimer#612698arXiv (All)
• Sequential Flipping: A Donor-Acceptor Exchange Mechanism in Water Trimer#612706arXiv (All)
• High-energy nitrogen rings stabilized by superatom properties#612709arXiv (All)
• Dual-Path Mechanism of Amino Acid Racemization Mediated by Quantum Mechanical Tunneling#612741arXiv (All)
• First-Passage Time Fluctuation Theorem and Thermodynamic Bound in Cooperative Biomolecular Networks#612756arXiv (All)
• Rule-Based Gillespie Simulation of Chemical Systems#668306arXiv (OAI Expanded)
• WaveMixings.jl: a Julia package for performing on-the-fly time-resolved nonlinear electronic spectra from quasi-classical trajectories#668308arXiv (OAI Expanded)
• Local, mm-scale $^1$H magnetic resonance imaging using atomic vapors#668574arXiv (OAI Expanded)
• Competing Energetics Govern Gas Permeation in Polymer of Intrinsic Microporosity (PIM) Membranes#668665arXiv (OAI Expanded)
• A Unified Statistical Procedure to Analyse Irreversible Thermal Curves#674102arXiv (OAI Expanded)
• Bridging Quantum Mechanics to Liquid Properties via a Universal Organic Force Field#674207arXiv (OAI Expanded)
• Vibrational frequencies and stark tuning rate with continuum electro-chemical models and grand canonical density functional theory#674224arXiv (OAI Expanded)
• A quadratic-scaling algorithm with guaranteed convergence for quantum coupled-channel calculations#674272arXiv (OAI Expanded)
• Quantum Dynamical and isotopic effects for Hydrogen isotopes scattering at W(110) surface#674316arXiv (OAI Expanded)
• A quadratic-scaling algorithm with guaranteed convergence for quantum coupled-channel calculations#677469arXiv (All)
• Quantum Dynamical and isotopic effects for Hydrogen isotopes scattering at W(110) surface#677514arXiv (All)
• A Comparative Study of Coherent and Action-Detected 2D Electronic Spectroscopies of a Multichromophore Photosynthetic System#677753arXiv (All)

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