Gary S. Kedziora

Q-Chem 2.0: a high-performanceab initio electronic structure program package

Jing Kong, Christopher A. White, Anna I. Krylov et al. · Journal of Computational Chemistry · 2000 · 631 citations

Natural Sciences, Chemistry, Physics +16

High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin–orbit CI and parallel CI density

Hans Lischka, Ron Shepard, Russell M. Pitzer et al. · Physical Chemistry Chemical Physics · 2001 · 431 citations

Natural Sciences, Chemistry, Physics +17

AlphaFold2 models indicate that protein sequence determines both structure and dynamics

Hao‐Bo Guo, Alexander Perminov, Selemon Bekele et al. · Scientific Reports · 2022 · 236 citations · Full text

Life Sciences, Bioinformatics, Molecular Biology +15

Extension of Gaussian-3 theory to molecules containing third-row atoms K, Ca, Ga–Kr

Larry A. Curtiss, Paul C. Redfern, Vitaly A. Rassolov et al. · The Journal of Chemical Physics · 2001 · 151 citations

Natural Sciences, Chemistry, Physics +9

Vitrimer Transition Temperature Identification: Coupling Various Thermomechanical Methodologies

Amber M. Hubbard, Yixin Ren, Dominik Konkolewicz et al. · ACS Applied Polymer Materials · 2021 · 118 citations

Natural Sciences, Materials Engineering, Materials Science +16