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Articles about Chemical Physics

Ab-initio simulation of excited-state potential energy surfaces with transferable deep quantum Monte Carlo

2 days ago by Zeno Schätzle and others

Chemical Physics, Machine Learning

Vibrational Instabilities in Charge Transport through Molecular Nanojunctions: The Role of Nonconservative Current-Induced Electronic Forces

2 days ago by Martin Mäck and others

Mesoscale and Nanoscale Physics, Chemical Physics

Kernel Learning Assisted Synthesis Condition Exploration for Ternary Spinel

2 days ago by Yutong Liu and others

Materials Science, Machine Learning

Spectral Signatures of Vibronic Coupling in Trapped Cold Ionic Rydberg Systems

2 days ago by Joseph W. P. Wilkinson and others

Quantum Physics, Quantum Gases

Investigating Data Hierarchies in Multifidelity Machine Learning for Excitation Energies

2 days ago by Vishnu Vinod and Peter Zaspel

Chemical Physics, Machine Learning

Benchmarking Data Efficiency in Δ-ML and Multifidelity Models for Quantum Chemistry

2 days ago by Vishnu Vinod and Peter Zaspel

Chemical Physics, Machine Learning

Towards a multi-dimensional picture of classical nucleation: The example of liquid condensation through theory and rare event sampling

2 days ago by Yijian Wu and others

Chemical Physics, Other Condensed Matter

LOCAL: A Graph-Based Active Learning Approach for Stability Analysis of DAC@NG Catalysts

2 days ago by Yue Yin and others

Chemical Physics

Non-stoichiometry in SnS: How it affects thin-film morphology and electrical properties

2 days ago by Taichi Nogami and others

Materials Science, Chemical Physics

Intermolecular Radiative Decay: A non-local decay mechanism providing an insider's view of the solvation shell

2 days ago by Johan Söderström and others

Chemical Physics, Atomic Physics

Light's symmetry, asymmetry, and their role in nonlinear optics and ultrafast phenomena

2 days ago by Ofer Neufeld and others

Optics, Materials Science

Oxidation States in Solids from Data-Driven Paradigms

2 days ago by Yue Yin and Hai Xiao

Chemical Physics

Infinite variety of thermodynamic speed limits with general activities

2 days ago by Ryuna Nagayama and others

Statistical Mechanics, Chemical Physics

Long-term excitation energy transfer predicted by a modified convolutional neural networks in the FMO complexes

3 days ago by Yi-Meng Huang and others

Chemical Physics, Machine Learning

Improving Aufbau Suppressed Coupled Cluster Through Perturbative Analysis

3 days ago by Harrison Tuckman and others

Chemical Physics

Fastest first-passage time statistics for time-dependent particle injection

3 days ago by Denis Grebenkov and others

Statistical Mechanics, Biological Physics

On the interplay of electronic and lattice screening on exciton binding in two-dimensional lead halide perovskites

3 days ago by Rohit Rana and David Limmer

Materials Science, Statistical Mechanics

Kinetics and direct imaging of electrochemically formed palladium hydride for efficient hydrogen evolution reaction

3 days ago by Luca Camuti and others

Chemical Physics

Convolutional neural network approach to ion Coulomb crystal image analysis

3 days ago by James Allsopp and others

Chemical Physics

ILVES: Accurate and efficient bond length and angle constraints in molecular dynamics

3 days ago by Lorién López-Villellas and others

Chemical Physics, Distributed, Parallel, and Cluster Computing

Faster Heat Transfer Clarifies the Unexpected Twist in the Simultaneous Freezing of Hot versus Cold Water

3 days ago by James Brownridge and others

Chemical Physics

Unraveling the relaxation dynamics of Uracil: insights from time-resolved X-ray photoelectron spectroscopy

3 days ago by Davide Faccialà and others

Chemical Physics

Non-Markovian Effects in Quantum Rate Calculations of Hydrogen Diffusion with Electronic Friction

3 days ago by George Trenins and Mariana Rossi

Materials Science, Chemical Physics

In-vivo real-time 13C-MRSI without polarizer on site: across cities transportable hyperpolarization using UV-induced labile radicals

3 days ago by Andrea Capozzi and others

Medical Physics, Chemical Physics

Fast and flexible long-range models for atomistic machine learning

3 days ago by Philip Loche and others

Chemical Physics

Cramer-Rao bound and absolute sensitivity in chemical reaction networks

3 days ago by Dimitri Loutchko and others at

University of Tokyo

Molecular Networks, Information Theory

Error evaluation of partial scattering functions obtained from contrast variation small-angle neutron scattering

3 days ago by Koichi Mayumi and others

Soft Condensed Matter, Chemical Physics

Stochastic density functional theory for ions in a polar solvent

3 days ago by Pierre Illien and others

Soft Condensed Matter, Statistical Mechanics

Generalized spheroidal wave equation for real and complex valued parameters. An algorithm based on the analytic derivatives for the eigenvalues

4 days ago by Mykhaylo Khoma

Atomic Physics, Chemical Physics

Ionic Liquid Molecular Dynamics Simulation with Machine Learning Force Fields: DPMD and MACE

4 days ago by Anseong Park and others

Chemical Physics

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