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Physical Chemistry Chemical Physics : PCCP|April 10, 2024
Deep Mind 21 functional does not extrapolate to transition metal chemistryHeng Zhao, Tim Gould, Stefan VuckovicThe Journal of Chemical Physics|November 17, 2019
Range-separation and the multiple radii functional approximation inspired by the strongly interacting limit of density functional theoryTim Gould, Stefan VuckovicJournal of Chemical Theory and Computation|June 16, 2025
"Slim" Benchmark Sets for Faster Method DevelopmentTim Gould, Stefan VuckovicChemical Science|July 19, 2024
Identifying and embedding transferability in data-driven representations of chemical spaceTim Gould, Bun Chan, Stephen G Dale, et al.Nature Communications|December 1, 2025
Real-space machine learning of correlation density functionalsElias Polak, Heng Zhao, Stefan VuckovicThe Journal of Physical Chemistry Letters|July 7, 2026
Accurate Density Functional Theory Forces for Charged Noncovalent ComplexesVinicius Fontenelle, Heng Zhao, Stefan VuckovicJournal of Chemical Theory and Computation|May 21, 2025
Exact Mo̷ller-Plesset Adiabatic Connection Correlation Energy DensitiesKimberly J Daas, Heng Zhao, Elias Polak, et al.The Journal of Physical Chemistry Letters|July 28, 2025
Møller-Plesset Adiabatic Connection Theory for Diverse Noncovalent InteractionsEtienne Palos, Heng Zhao, Kimberly J Daas, et al.The Journal of Physical Chemistry. A|February 11, 2022
Quantification of Geometric Errors Made Simple: Application to Main-Group Molecular StructuresStefan VuckovicJournal of Chemical Theory and Computation|May 15, 2019
Density Functionals from the Multiple-Radii Approach: Analysis and Recovery of the Kinetic Correlation EnergyStefan VuckovicPageof 100