Molecular Quantum Chemical Data Sets and Databases for Machine Learning Potentials
Arif Ullah, Yuxinxin Chen, Pavlo O. Dral
Chemical Physics papers — page 124
physics.chem-phBrowse archive
Capturing anharmonic effects in single vibronic level fluorescence spectra using local harmonic Hagedorn wavepacket dynamics
Zhan Tong Zhang, Máté Visegrádi, Jiří J. L. VaníčekMultiple Topology Replica Exchange of Expanded Ensembles (MT-REXEE) for Multidimensional Alchemical Calculations
Anika J. Friedman, Wei-Tse Hsu, Michael R. ShirtsMachine-Learning-Based Construction of Molecular Potential and Its Application in Exploring the Deep-Lying-Orbital Effect in High-Order Harmonic Generation
Duong D. Hoang-Trong, Khang Tran, Doan-An Trieu et al.Revisiting the measurements and interpretations of DLVO forces
Bo Feng, Xiantang Liu, Xinmin Liu et al.Enhanced strong-field ionization and fragmentation of methanol using non-commensurate fields
Eladio Prieto Zamudio, Rituparna Das, Naga Krishnakanth Katturi et al.Elucidating the mechanism of helium evaporation from liquid water
Kritanjan Polley, Kevin R. Wilson, David T. LimmerOrbital Energies Are Chemical Potentials in Ground-State Density Functional Theory and Excited-State Theory
Weitao Yang, Yichen FanDoes basis set superposition error significantly affect post-CCSD(T) corrections?
Vladimir Fishman, Emmanouil Semidalas, Margarita Shepelenko et al.Microheterogeneity and Single-Molecule Mixture Science: An Introduction
Yu TangTowards a correct description of initial electronic coherence in nonadiabatic dynamics simulations
Jonathan R. Mannouch, Aaron KellyAll-Electron Molecular Tunnel Ionization Based on the Weak-Field Asymptotic Theory in the Integral Representation
Imam S. Wahyutama, Denawakage D. Jayasinghe, Francois Mauger et al.Machine Learning Potentials: A Roadmap Toward Next-Generation Biomolecular Simulations
Gianni De FabritiisIsotope-Selective Strong Field Ionization of Semi-Heavy Water
Andrew J. Howard, M. Britton, Zachary L. Streeter et al.PACKMOL- GUI: An All-in-One VMD Interface for Efficient Molecular Packing
Jian Huang, Chenchen Wu, Xiner Yang et al.Photoluminescence decay of mobile carriers influenced by imperfect quenching at particle surfaces with subdiffusive spread
Ryuzi Katoh, Kazuhiko SekiMeta-creatures: Developing an omnipotent hydrogel cell to construct bio-inspired systems
Hanqing Dai, Wenqing Dai, Yuanyuan Chen et al.Fractional Charges, Linear Conditions and Chemical Potentials for Excited States in SCF Theory
Weitao Yang, Yichen FanThe Joint Solvation Interaction
Ali Hassanali, Colin K. EganAccurate and efficient structure elucidation from routine one-dimensional NMR spectra using multitask machine learning
Frank Hu, Michael S. Chen, Grant M. Rotskoff et al.Efficient Composite Infrared Spectroscopy: Combining the Doubly-Harmonic Approximation with Machine Learning Potentials
Philipp Pracht, Yuthika Pillai, Venkat Kapil et al.Prediction of NMR Parameters and geometry in 133Cs-containing compounds using Density Functional Theory
Nurit Manukovsky, Noy Vaisleib, Michal Arbel-Haddad et al.Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents
Nicholas J. Williams, Lara Kabalan, Ljiljana Stojanovic et al.Simultaneous imaging of vibrational, rotational, and electronic wave packet dynamics in a triatomic molecule
Huynh Van Sa Lam, Van-Hung Hoang, Anbu Selvam Venkatachalam et al.Non-iterative Triples for Transcorrelated Coupled Cluster Theory
Maximilian Mörchen, Alberto Baiardi, Michał Lesiuk et al.