Spin Migration in the Argon Dimer
Stefanos Carlström, Serguei Patchkovskii, Misha Yu Ivanov
Chemical Physics papers
physics.chem-phBrowse archive
Accuracy of Vibrational Properties of Machine-Learning Force Fields for Molecular Crystal Transformations
Natalia Goncharova, Oskar Schweighofer, Johannes HojaElectron-Density-Informed Molecular Property Prediction Using Surrogate Functionals
Manuel V. Klockow, Simon Wagner, Roman Remme et al.Unveiling the Influence of Graphitic Nanocarbon Structures, Defects, and Surface Functional Groups on Supercapacitive Performance in LiTFSI Electrolyte
Phongphot Sakulaue, Bénédicte Réty, Takafumi Ishii et al.Quantum dynamics of an ion in an RF quadrupole trap with weak octupolar anharmonicity
Sukanya Jana, Anushree Dey, Pintu Manadal et al.Quantitative modeling of acid-base equilibria
Qianjun Xu, Simin Liu, Cesare Malosso et al.NucleoNet: A Nuclear-Aware Determinant Ansatz for Multi-Geometry Neural Variational Monte Carlo
Qiao Gao, Yang Huang, Enze Hou et al.Predictive Synthesis of MOFs and COFs
Bin Feng, Reid A. Coyle, Shyam Chand Pal et al.The Reference Set Is Not the Answer Set: GEOM-DRUGS Is Missing Low-Energy Conformers on Its Own Energy Surface
Alvand Vahediahmar, Aaron Zweig, Mingxuan Zhang et al.MolP2SBench: Do LLMs Really Reason from Molecular Properties to Structure?
Yuhang Xie, Zhiyi Shi, Zeyi Zhang et al.MERCE: Method-Space Correlation Energy Extrapolation toward High-Rank Coupled Cluster Accuracy
Mateusz Witkowski, Szymon Śmiga, Pavlo O. Dral et al.MAST: Motif-Augmented Diffusion with Search Tree for Spectroscopic Molecular Structure Elucidation
Chenghao Jia, Mengdi Liu, Hong Chang et al.Gas-phase chemistry of C3H3+: a key building block for carbon mass growth in space
Corentin Rossi, Jean-Christophe Loison, Anne P. Rasmussen et al.Unitary Coupled Cluster Nuclear Shielding Constants in a Quantum Linear Response Framework
Juliane H. Fuglsbjerg, Sonia Coriani, Jacob Kongsted et al.Optical absorption spectra from the GW-Bethe-Salpeter framework for thousands of atoms
Maximilian Graml, Ritaj Tyagi, Rémi Pasquier et al.Predictable Accuracy of Martini 3 Absolute Protein-Ligand Binding Free Energies across 15 Targets
Luis J. Walter, Tristan BereauNon-Perturbative Vibrational Excitation by Arbitrary Electric Fields from Classical Phase-Space Dynamics
Sameernandan Upadhyayula, Jiří J. L. VaníčekIsotope Effects at Classical Cost through Mass-Differentiable Machine Learning
Ming-Zheng Du, Shi-Yu He, Jing Shen et al.Looking Under the Streetlight: Evaluation in Generative Molecular Dynamics
Simon Olsson, Frank Noé, Grant M. Rotskoff et al.Visualizing Three-Dimensional Quantum Fluctuations of Ground-State C3H4 via Deep Sub-Angstrom Coulomb Explosion Imaging
Mei Wang, Yue Gao, Hang Yuan et al.Ab Initio Investigation of Excited States and Absorption Spectra of Small Mercury Clusters (Hg2-5)
Michal Novotný, František KarlickýOvercoming the limitations of body-ordered potentials for atomistic machine learning
Filippo Bigi, Michelangelo Domina, Maximilian Lloyd Ach et al.General Time-Dependent Surface Flux for Multiple Ionization and Fragmentation of Molecules. I: General Theory
Stefanos Carlström, Serguei PatchkovskiiLLM-Assisted Generation of Transparent, Open-Source Multiphysics Models of Electrochemical Devices
Sebastian Castro, Maya F. Schuchert, Spencer A. McCluskey et al.Cotunneling-Assisted Redistribution of Nonpassivity in a Photosynthetic Junction
Manjet Rajak, Trishna Kalita, Debasish Sharma et al.