Tim Kowalczyk
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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
Constrained Density Functional Theory
B Kaduk, T Kowalczyk, T Van Voorhis
Chemical Reviews 112 (1), 321-370, 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
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
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
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
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
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
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
Stacked antiaromatic porphyrins
R Nozawa, H Tanaka, WY Cha, Y Hong, I Hisaki, S Shimizu, JY Shin, ...
Nature Communications 7, 13620, 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
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
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
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
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
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
Structure of Tm 2 and Tm 2 C 2 encapsulated in low-symmetry C 82 (C s (6)) fullerene cage by single crystal X-ray diffraction
Y Sado, S Aoyagi, N Izumi, R Kitaura, T Kowalczyk, J Wang, S Irle, ...
Chemical Physics Letters 600, 38-42, 2014
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
How Parallel Are Excited State Potential Energy Surfaces from Time-Independent and Time-Dependent DFT? A BODIPY Dye Case Study
KT Komoto, T Kowalczyk
The Journal of Physical Chemistry A 120 (41), 8160-8168, 2016
Self-consistent optimization of excited states within density-functional tight-binding
T Kowalczyk, K Le, S Irle
The Journal of Chemical Theory and Computation 12 (1), 313-323, 2016
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