Unified MPI Parallelization of Wave Function Methods: iCIPT2 as a Showcase
Qingpeng Wang, Ning Zhang, Wenjian Liu
Chemical Physics papers — page 42
physics.chem-phBrowse archive
UGA-SSMRPT2 -- A Multireference Perturbation Theory Predicting Accurate Electronic Excitation Energies in Diverse Molecular Systems
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Grace Origer, Ritu R. Raj, Nathan Jarvey et al.Impact of Local Descriptors Derived from Machine Learning Potentials in Graph Neural Networks for Molecular Property Prediction
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Dmitry A. Cheshkov, Dmitry O. SinitsynThe nuclear electric quadrupole moment of 87Sr from highly accurate molecular relativistic calculations
Gabriele Fabbro, Jan Brandejs, Trond SauePredicting the hydrogen bond strength from water reorientation dynamics at short timescales
Frederik Zysk, Ana Vila Verde, Naveen K. Kaliannan et al.Leveraging configuration interaction singles for qualitative descriptions of ground and excited states: state-averaging, linear-response, and spin-projection
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Massimo Bocus, Louis VanduyfhuysFemtosecond Nonadiabatic Confinement of Molecular Dication Yield
Carlos Marante, Lina Fransén, Alexie Boyer et al.A Cross-Domain Graph Learning Protocol for Single-Step Molecular Geometry Refinement
Chengchun Liu, Wendi Cai, Boxuan Zhao et al.Large Language Model Agent for User-friendly Chemical Process Simulations
Jingkang Liang, Niklas Groll, Gürkan SinEffect of Nanopore Wall Geometry on Electrical Double-Layer Charging Dynamics
Bryce Rives, Filipe Henrique, Pawel Zuk et al.Molecular structure, binding, and disorder in TDBC-Ag plexcitonic assemblies
J. Baños-Gutiérrez, R. Bercy, Y. García Jomaso et al.Excited-State Intramolecular Proton Transfer and Competing Pathways in 3-Hydroxychromone: A Non-adiabatic Dynamics Study
Alessandro Nicola Nardi, Morgane VacherThird and fourth density and acoustic virial coefficients of neon from first-principles calculations
Robert Hellmann, Giovanni GarberoglioA Deterministic Framework for Neural Network Quantum States in Quantum Chemistry
Zheng CheAccurate Thermophysical Properties of Water using Machine-Learned Potentials
Tobias Hilpert, Georg KresseBetter without U: Impact of Selective Hubbard U Correction on Foundational MLIPs
Thomas Warford, Fabian L. Thiemann, Gábor CsányiStochasticGW-GPU: rapid quasi-particle energies for molecules beyond 10000 atoms
Phillip S. Thomas, Minh Nguyen, Dimitri Bazile et al.First-Principle-Inspired Reduced-Order Models of Chemical-Kinetics in H2(X1g+)+H(2S) System
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