A high throughput screening model of solidophilic flotation reagents for chalcopyrite based on quantum chemistry calculations and machine learning

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

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

Florian Weigend, Reinhart Ahlrichs · Physical Chemistry Chemical Physics · 2005 · 29.9K citations

Natural Sciences, Chemistry, Computational Chemistry +15

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar · The Journal of Physical Chemistry B · 2009 · 17.4K citations · Full text

Natural Sciences, Chemistry, Physics +17

PubChem in 2021: new data content and improved web interfaces

Sunghwan Kim, Jie Chen, Tiejun Cheng et al. · Nucleic Acids Research · 2020 · 4K citations · Full text

Medicine, Biomedical Informatics, Clinical Informatics +12

ZINC 15 – Ligand Discovery for Everyone

Teague Sterling, John J. Irwin · Journal of Chemical Information and Modeling · 2015 · 3.4K citations · Full text

Pharmacy, Bioinformatics, Medicinal Chemistry +13