| TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics S Seritan, C Bannwarth, BS Fales, EG Hohenstein, CM Isborn, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (2), e1494, 2021 | 207 | 2021 |
| Geometry optimization made simple with translation and rotation coordinates LP Wang, C Song The Journal of chemical physics 144 (21), 214108, 2016 | 190 | 2016 |
| Theory of charge transport in carbon electronic materials Z Shuai, L Wang, C Song Springer Science & Business Media, 2012 | 117 | 2012 |
| TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units S Seritan, C Bannwarth, BS Fales, EG Hohenstein, ... The Journal of Chemical Physics 152 (22), 224110, 2020 | 105 | 2020 |
| Automated code engine for graphical processing units: Application to the effective core potential integrals and gradients C Song, LP Wang, TJ Martínez Journal of chemical theory and computation 12 (1), 92-106, 2016 | 75 | 2016 |
| Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsity C Song, TJ Martínez The Journal of chemical physics 144 (17), 174111, 2016 | 63 | 2016 |
| Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units EG Hohenstein, MEF Bouduban, C Song, N Luehr, IS Ufimtsev, ... The Journal of chemical physics 143 (1), 014111, 2015 | 54 | 2015 |
| Reduced scaling CASPT2 using supporting subspaces and tensor hyper-contraction C Song, TJ Martínez The Journal of Chemical Physics 149 (4), 044108, 2018 | 40 | 2018 |
| Atomic orbital-based SOS-MP2 with tensor hypercontraction. II. Local tensor hypercontraction C Song, TJ Martínez The Journal of Chemical Physics 146 (3), 034104, 2017 | 39 | 2017 |
| Analytical gradients for tensor hyper-contracted MP2 and SOS-MP2 on graphical processing units C Song, TJ Martínez The Journal of Chemical Physics 147 (16), 161723, 2017 | 27 | 2017 |
| Reduced scaling formulation of CASPT2 analytical gradients using the supporting subspace method C Song, JB Neaton, TJ Martínez The Journal of Chemical Physics 154 (1), 014103, 2021 | 24 | 2021 |
| Efficient implementation of effective core potential integrals and gradients on graphical processing units C Song, LP Wang, T Sachse, J Preiß, M Presselt, TJ Martínez The Journal of chemical physics 143 (1), 014114, 2015 | 23 | 2015 |
| Reduced scaling extended multi-state CASPT2 (XMS-CASPT2) using supporting subspaces and tensor hyper-contraction C Song, TJ Martínez The Journal of Chemical Physics 152 (23), 234113, 2020 | 20 | 2020 |
| Bond-Order Time Series Analysis for Detecting Reaction Events in Ab Initio Molecular Dynamics Simulations M Hutchings, J Liu, Y Qiu, C Song, LP Wang Journal of Chemical Theory and Computation 16 (3), 1606-1617, 2020 | 17 | 2020 |
| Molecular Structure, Spectroscopy, and Photoinduced Kinetics in Trinuclear Cyanide Bridged Complex in Solution: A First-Principles Perspective Z Zheng, AK Manna, HP Hendrickson, M Hammer, C Song, E Geva, ... Journal of the American Chemical Society 136 (49), 16954-16957, 2014 | 15 | 2014 |
| State-averaged CASSCF with polarizable continuum model for studying photoreactions in solvents: Energies, analytical nuclear gradients, and non-adiabatic couplings C Song The Journal of Chemical Physics 156 (10), 104102, 2022 | 5 | 2022 |
| Car–Parrinello Monitor for More Robust Born–Oppenheimer Molecular Dynamics LP Wang, C Song Journal of Chemical Theory and Computation 15 (8), 4454-4467, 2019 | 4 | 2019 |
| A diagrammatic approach for automatically deriving analytical gradients of tensor hyper-contracted electronic structure methods C Song, TJ Martínez, JB Neaton The Journal of Chemical Physics 155 (2), 024108, 2021 | 3 | 2021 |
| State averaged CASSCF in AMOEBA polarizable water model for simulating nonadiabatic molecular dynamics with nonequilibrium solvation effects C Song The Journal of Chemical Physics 158 (1), 014101, 2023 | 1 | 2023 |
| New physical insights into the supporting subspace factorization of XMS-CASPT2 and generalization to multiple spin states via spin-free formulation C Song The Journal of Chemical Physics 160 (12), 2024 | | 2024 |
Todd J MartinezStanford UniversityVerified email at stanford.edu
