| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3239 | 2015 |
| DFTB+, a software package for efficient approximate density functional theory based atomistic simulations B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ... The Journal of Chemical Physics 152 (12), 124101, 2020 | 959 | 2020 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of Chemical Physics 155 (8), 084801, 2021 | 900 | 2021 |
| Constrained Density Functional Theory B Kaduk, T Kowalczyk, T Van Voorhis Chemical Reviews 112 (1), 321-370, 2012 | 652 | 2012 |
| The diabatic picture of electron transfer, reaction barriers, and molecular dynamics T Van Voorhis, T Kowalczyk, B Kaduk, LP Wang, CL Cheng, Q Wu Annual Review of Physical Chemistry 61, 149-170, 2010 | 384 | 2010 |
| Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes T Kowalczyk, SR Yost, T Van Voorhis The Journal of Chemical Physics 134 (5), 054128, 2011 | 203 | 2011 |
| Two‐Dimensional Tetrathiafulvalene Covalent Organic Frameworks: Towards Latticed Conductive Organic Salts S Jin, T Sakurai, T Kowalczyk, S Dalapati, F Xu, H Wei, X Chen, J Gao, ... Chemistry-A European Journal 20 (45), 14608-14613, 2014 | 191 | 2014 |
| What Can Density Functional Theory Tell Us about Artificial Catalytic Water Splitting? MG Mavros, T Tsuchimochi, T Kowalczyk, A McIsaac, LP Wang, ... Inorganic Chemistry 53 (13), 6386-6397, 2014 | 176 | 2014 |
| Stacked antiaromatic porphyrins R Nozawa, H Tanaka, WY Cha, Y Hong, I Hisaki, S Shimizu, JY Shin, ... Nature Communications 7, 13620, 2016 | 135 | 2016 |
| Excitation energies and Stokes shifts from a restricted open-shell Kohn-Sham approach T Kowalczyk, T Tsuchimochi, PT Chen, L Top, T Van Voorhis The Journal of Chemical Physics 138 (16), 164101, 2013 | 118 | 2013 |
| Hybridization of a Flexible Cyclooctatetraene Core and Rigid Aceneimide Wings for Multiluminescent Flapping π Systems C Yuan, S Saito, C Camacho, T Kowalczyk, S Irle, S Yamaguchi Chemistry-A European Journal 20 (8), 2193-2200, 2014 | 105 | 2014 |
| Three-dimensional aromaticity in an antiaromatic cyclophane R Nozawa, J Kim, J Oh, A Lamping, Y Wang, S Shimizu, I Hisaki, ... Nature Communications 10 (1), 1-7, 2019 | 100 | 2019 |
| Fluorescence quenching by photoinduced electron transfer in the Zn2+ sensor Zinpyr-1: a computational investigation T Kowalczyk, Z Lin, TV Voorhis The Journal of Physical Chemistry A 114 (38), 10427-10434, 2010 | 92 | 2010 |
| Exceptional electron conduction in two-dimensional covalent organic frameworks E Jin, K Geng, S Fu, S Yang, N Kanlayakan, MA Addicoat, N Kungwan, ... Chem 7 (12), 3309-3324, 2021 | 56 | 2021 |
| Determinant Factors of Three-Dimensional Aromaticity in Antiaromatic Cyclophanes H Kawashima, S Ukai, R Nozawa, N Fukui, G Fitzsimmons, T Kowalczyk, ... Journal of the American Chemical Society 143 (28), 10676-10685, 2021 | 52 | 2021 |
| Ab initio optical rotatory dispersion and electronic circular dichroism spectra of (S)-2-chloropropionitrile TD Kowalczyk, ML Abrams, TD Crawford The Journal of Physical Chemistry A 110 (24), 7649-7654, 2006 | 45 | 2006 |
| A multireference perturbation method using non-orthogonal Hartree-Fock determinants for ground and excited states SR Yost, T Kowalczyk, T Van Voorhis The Journal of Chemical Physics 139 (17), 174104, 2013 | 39 | 2013 |
| Simulation of solution phase electron transfer in a compact donor–acceptor dyad T Kowalczyk, LP Wang, T Van Voorhis The Journal of Physical Chemistry B 115 (42), 12135-12144, 2011 | 35 | 2011 |
| Hemilabile Proton Relays and Redox-Activity Lead to {FeNO} x and Significant Rate Enhancements in NO2-Reduction. PM Cheung, KT Burns, YM Kwon, MY Deshaye, KJ Aguayo, VF Oswald, ... Journal of the American Chemical Society 140, 17040-17050, 2018 | 30 | 2018 |
| Electronic structure of carbon trioxide and vibronic interactions involving Jahn-Teller states T Kowalczyk, AI Krylov The Journal of Physical Chemistry A 111 (33), 8271-8276, 2007 | 29 | 2007 |