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Christine Isborn
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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
2082008
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
2072011
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
1952012
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), 134307, 2007
1492007
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
1442007
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
1172008
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
1162021
Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories
S Tretiak, CM Isborn, AMN Niklasson, M Challacombe
The Journal of chemical physics 130 (5), 054111, 2009
1112009
Electron dynamics with real‐time time‐dependent density functional theory
MR Provorse, CM Isborn
International Journal of Quantum Chemistry 116 (10), 739-749, 2016
1062016
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
1012014
The charge transfer problem in density functional theory calculations of aqueously solvated molecules
CM Isborn, BD Mar, BFE Curchod, I Tavernelli, TJ Martinez
The Journal of Physical Chemistry B 117 (40), 12189-12201, 2013
1012013
Aromaticity with a Twist:  Möbius [4n]Annulenes
C Castro, CM Isborn, WL Karney, M Mauksch, PR Schleyer
Organic Letters 4 (20), 3431-3434, 2002
1012002
Optical rotation of achiral compounds
K Claborn, C Isborn, W Kaminsky, B Kahr
Angewandte Chemie International Edition 47 (31), 5706-5717, 2008
972008
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
962020
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
712006
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), 024110, 2018
672018
Modeling absorption spectra of molecules in solution
TJ Zuehlsdorff, CM Isborn
International Journal of Quantum Chemistry 119 (1), e25719, 2019
642019
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), 184106, 2015
632015
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
602017
Theoretical Characterization of Electronic Transitions in Co2+- and Mn2+-Doped ZnO Nanocrystals
E Badaeva, CM Isborn, Y Feng, ST Ochsenbein, DR Gamelin, X Li
The Journal of Physical Chemistry C 113 (20), 8710-8717, 2009
572009
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Articles 1–20