Christine Isborn
Title
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Year
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
1852008
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 Götz, MA Clark, RC Walker, TJ Martínez
Journal of chemical theory and computation 8 (12), 5092-5106, 2012
1662012
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
1652011
Comparison of static first hyperpolarizabilities calculated with various quantum mechanical methods
CM Isborn, A Leclercq, FD Vila, LR Dalton, JL Bredas, BE Eichinger, ...
The Journal of Physical Chemistry A 111 (7), 1319-1327, 2007
1352007
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
1292007
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
1102008
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
932009
Aromaticity with a Twist:  Möbius [4n]Annulenes
C Castro, CM Isborn, WL Karney, M Mauksch, PR Schleyer
Organic letters 4 (20), 3431-3434, 2002
892002
Optical rotation of achiral compounds
K Claborn, C Isborn, W Kaminsky, B Kahr
Angewandte Chemie International Edition 47 (31), 5706-5717, 2008
832008
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
822014
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
782013
Electron dynamics with real‐time time‐dependent density functional theory
MR Provorse, CM Isborn
International Journal of Quantum Chemistry 116 (10), 739-749, 2016
702016
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
672006
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
562009
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
542015
Modeling the doubly excited state with time-dependent Hartree–Fock and density functional theories
CM Isborn, X Li
The Journal of chemical physics 129 (20), 204107, 2008
492008
Carbon nanotube chirality determines efficiency of electron transfer to fullerene in all-carbon photovoltaics
CM Isborn, C Tang, A Martini, ER Johnson, A Otero-De-La-Roza, ...
The Journal of Physical Chemistry Letters 4 (17), 2914-2918, 2013
472013
Factors controlling the barriers to degenerate hydrogen atom transfers
C Isborn, DA Hrovat, WT Borden, JM Mayer, BK Carpenter
Journal of the American Chemical Society 127 (16), 5794-5795, 2005
472005
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
462017
Convergence of excitation energies in mixed quantum and classical solvent: Comparison of continuum and point charge models
MR Provorse, T Peev, C Xiong, CM Isborn
The Journal of Physical Chemistry B 120 (47), 12148-12159, 2016
442016
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Articles 1–20