Oxygen vacancies-enriched Cu/Co bimetallic oxides catalysts for high-efficiency peroxymonosulfate activation to degrade TC: Insight into the increase of Cu+ triggered by Co doping

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

Natural Sciences, Chemistry, Physics +16

A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 56.9K citations

Natural Sciences, Chemistry, Physics +14

Separable dual-space Gaussian pseudopotentials

Stefan Goedecker, M. P. Teter, Jürg Hutter · Physical review. B, Condensed matter · 1996 · 7.4K citations · Full text

Natural Sciences, Chemistry, Physics +16

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases

Joost VandeVondele, Jürg Hutter · The Journal of Chemical Physics · 2007 · 4.6K citations · Full text

Natural Sciences, Chemistry, Physics +13

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben et al. · The Journal of Chemical Physics · 2020 · 4.1K citations · Full text

Natural Sciences, High-performance Computing, Physics +17