Alexander Yu. Sokolov

<scp>Psi4</scp> 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

Robert M. Parrish, Lori A. Burns, Daniel G. A. Smith et al. · Journal of Chemical Theory and Computation · 2017 · 1.2K citations · Full text

Engineering, Physics, Electronic Design Automation +13

Recent developments in the P<scp>y</scp>SCF program package

Qiming Sun, Xing Zhang, Samragni Banerjee et al. · The Journal of Chemical Physics · 2020 · 1K citations · Full text

Engineering, Machine Learning, Computational Chemistry +19

P <scp>SI4</scp> 1.4: Open-source software for high-throughput quantum chemistry

Daniel G. A. Smith, Lori A. Burns, Andrew C. Simmonett et al. · The Journal of Chemical Physics · 2020 · 923 citations · Full text

Symmetry decomposition of quantum chemical bond orders

Olga V. Sizova, L. V. Skripnikov, Alexander Yu. Sokolov · Journal of Molecular Structure THEOCHEM · 2008 · 118 citations

Physics, Symmetry Decomposition, Natural Sciences +5

Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry

Daniel G. A. Smith, Lori A. Burns, Andrew C. Simmonett et al. · 2020 · 89 citations · Full text

Qcschema Data Format, Engineering, Computational Chemistry +20