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Christine Isborn
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Excited-state electronic structure with configuration interaction singles and Tamm–Dancoff time-dependent density functional theory on graphical processing units
CM Isborn, N Luehr, IS Ufimtsev, TJ Martínez
Journal of Chemical Theory and Computation 7 (6), 1814-1823, 2011
2412011
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
2292021
Rational Enhancement of Second-Order Nonlinearity: Bis-(4-methoxyphenyl)hetero-aryl-amino Donor-Based Chromophores: Design, Synthesis, and Electrooptic …
JA Davies, A Elangovan, PA Sullivan, BC Olbricht, DH Bale, TR Ewy, ...
Journal of the American Chemical Society 130 (32), 10565-10575, 2008
2232008
Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein
CM Isborn, AW Gotz, MA Clark, RC Walker, TJ Martínez
Journal of chemical theory and computation 8 (12), 5092-5106, 2012
2202012
Real-time time-dependent electronic structure theory
X Li, N Govind, C Isborn, AE DePrince III, K Lopata
Chemical Reviews 120 (18), 9951-9993, 2020
1892020
Time-dependent density functional theory Ehrenfest dynamics: Collisions between atomic oxygen and graphite clusters
CM Isborn, X Li, JC Tully
The Journal of chemical physics 126 (13), 2007
1672007
Comparison of static first hyperpolarizabilities calculated with various quantum mechanical methods
CM Isborn, A Leclercq, FD Vila, LR Dalton, JL Brédas, BE Eichinger, ...
The Journal of Physical Chemistry A 111 (7), 1319-1327, 2007
1492007
Electron dynamics with real‐time time‐dependent density functional theory
MR Provorse, CM Isborn
International Journal of Quantum Chemistry 116 (10), 739-749, 2016
1402016
Generation of multiple excitons in PbSe and CdSe quantum dots by direct photoexcitation: first-principles calculations on small PbSe and CdSe clusters
CM Isborn, SV Kilina, X Li, OV Prezhdo
The Journal of Physical Chemistry C 112 (47), 18291-18294, 2008
1192008
Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories
S Tretiak, CM Isborn, A Niklasson, M Challacombe
The Journal of chemical physics 130 (5), 2009
1182009
Optimum exchange for calculation of excitation energies and hyperpolarizabilities of organic electro-optic chromophores
K Garrett, XA Sosa Vazquez, SB Egri, J Wilmer, LE Johnson, ...
Journal of Chemical Theory and Computation 10 (9), 3821-3831, 2014
1152014
The charge transfer problem in density functional theory calculations of aqueously solvated molecules
CM Isborn, BD Mar, BFE Curchod, I Tavernelli, TJ Martínez
The Journal of Physical Chemistry B 117 (40), 12189-12201, 2013
1152013
Optical rotation of achiral compounds
K Claborn, C Isborn, W Kaminsky, B Kahr
Angewandte Chemie International Edition 47 (31), 5706-5717, 2008
1092008
Aromaticity with a Twist:  Möbius [4n]Annulenes
C Castro, CM Isborn, WL Karney, M Mauksch, PR Schleyer
Organic Letters 4 (20), 3431-3434, 2002
1062002
Modeling absorption spectra of molecules in solution
TJ Zuehlsdorff, CM Isborn
International Journal of Quantum Chemistry 119 (1), e25719, 2019
922019
Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution
TJ Zuehlsdorff, CM Isborn
The Journal of chemical physics 148 (2), 2018
902018
Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches
TJ Zuehlsdorff, A Montoya-Castillo, JA Napoli, TE Markland, CM Isborn
The Journal of Chemical Physics 151 (7), 2019
762019
Influence of isomerization on nonlinear optical properties of molecules
T Kinnibrugh, S Bhattacharjee, P Sullivan, C Isborn, BH Robinson, ...
The Journal of Physical Chemistry B 110 (27), 13512-13522, 2006
752006
Convergence of computed aqueous absorption spectra with explicit quantum mechanical solvent
JM Milanese, MR Provorse, E Alameda Jr, CM Isborn
Journal of chemical theory and computation 13 (5), 2159-2171, 2017
712017
Density-functional errors in ionization potential with increasing system size
SR Whittleton, XA Sosa Vazquez, CM Isborn, ER Johnson
The Journal of chemical physics 142 (18), 2015
662015
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Articles 1–20