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Journal of Chemical Theory and Computation|May 13, 2021
GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal FunctionalsXuecheng Shao, Wenhui Mi, Michele PavanelloThe Journal of Physical Chemistry Letters|April 22, 2021
Efficient DFT Solver for Nanoscale Simulations and BeyondXuecheng Shao, Wenhui Mi, Michele PavanelloThe Journal of Physical Chemistry Letters|July 28, 2022
Density Embedding Method for Nanoscale Molecule-Metal InterfacesXuecheng Shao, Wenhui Mi, Michele PavanelloJournal of Physics. Condensed Matter : an Institute of Physics Journal|June 12, 2024
Nonadiabatic molecular dynamics with subsystem density functional theory: application to crystalline pentaceneQingxin Zhang, Xuecheng Shao, Wei Li, et al.The Journal of Physical Chemistry Letters|December 11, 2019
Nonlocal Subsystem Density Functional TheoryWenhui Mi, Michele PavanelloThe Journal of Chemical Physics|May 17, 2018
Nonlocal kinetic energy functionals by functional integrationWenhui Mi, Alessandro Genova, Michele PavanelloNature Communications|October 7, 2023
Machine learning electronic structure methods based on the one-electron reduced density matrixXuecheng Shao, Lukas Paetow, Mark E Tuckerman, et al.The Journal of Physical Chemistry Letters|November 19, 2019
Ab Initio Structure and Dynamics of CO<sub>2</sub> at Supercritical ConditionsWenhui Mi, Pablo Ramos, Jack Maranhao, et al.The Journal of Chemical Physics|November 15, 2023
Entropy is a good approximation to the electronic (static) correlation energyJessica A Martinez B, Xuecheng Shao, Kaili Jiang, et al.Chemical Reviews|October 23, 2023
Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles SimulationsWenhui Mi, Kai Luo, S B Trickey, et al.Pageof 8