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Chemical Science|July 19, 2024
Identifying and embedding transferability in data-driven representations of chemical spaceTim Gould, Bun Chan, Stephen G Dale, et al.The 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 VuckovicPhysical Chemistry Chemical Physics : PCCP|April 10, 2024
Deep Mind 21 functional does not extrapolate to transition metal chemistryHeng Zhao, Tim Gould, Stefan VuckovicPhysical Chemistry Chemical Physics : PCCP|March 4, 2022
Poisoning density functional theory with benchmark sets of difficult systemsTim Gould, Stephen G DaleThe Journal of Physical Chemistry Letters|March 10, 2022
Single Excitation Energies Obtained from the Ensemble "HOMO-LUMO Gap": Exact Results and ApproximationsTim Gould, Zahed Hashimi, Leeor Kronik, et al.Physical Review Letters|June 23, 2025
State-Specific Density Functionals for Excited States via a Density-Driven Correlation ModelTim Gould, Stephen G Dale, Leeor Kronik, et al.The Journal of Physical Chemistry. A|March 12, 2024
Size Isn't Everything: Geometric Tuning in Polycyclic Aromatic Hydrocarbons and Its Implications for Carbon NanodotsJames M Scott, Stephen G Dale, James McBroom, 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 38