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Sean A. Fischer
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NWChem: Past, present, and future
E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ...
The Journal of chemical physics 152 (18), 2020
5622020
Decoherence-induced surface hopping
HM Jaeger, S Fischer, OV Prezhdo
The Journal of chemical physics 137 (22), 2012
5532012
Ice-nucleating bacteria control the order and dynamics of interfacial water
R Pandey, K Usui, RA Livingstone, SA Fischer, J Pfaendtner, EHG Backus, ...
Science advances 2 (4), e1501630, 2016
2312016
Regarding the validity of the time-dependent Kohn–Sham approach for electron-nuclear dynamics via trajectory surface hopping
SA Fischer, BF Habenicht, AB Madrid, WR Duncan, OV Prezhdo
The Journal of Chemical Physics 134 (2), 2011
2162011
NWChem
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
2152020
Passivating ligand and solvent contributions to the electronic properties of semiconductor nanocrystals
SA Fischer, AM Crotty, SV Kilina, SA Ivanov, S Tretiak
Nanoscale 4 (3), 904-914, 2012
1692012
Energy-specific linear response TDHF/TDDFT for calculating high-energy excited states
W Liang, SA Fischer, MJ Frisch, X Li
Journal of chemical theory and computation 7 (11), 3540-3547, 2011
1242011
Ab Initio Nonadiabatic Molecular Dynamics of Wet-Electrons on the TiO2 Surface
SA Fischer, WR Duncan, OV Prezhdo
Journal of the American Chemical Society 131 (42), 15483-15491, 2009
1082009
Excited state absorption from real-time time-dependent density functional theory
SA Fischer, CJ Cramer, N Govind
Journal of chemical theory and computation 11 (9), 4294-4303, 2015
852015
Infrared and Raman spectroscopy from ab initio molecular dynamics and static normal mode analysis: The C–H region of DMSO as a case study
SA Fischer, TW Ueltschi, PZ El-Khoury, AL Mifflin, WP Hess, HF Wang, ...
The Journal of Physical Chemistry B 120 (8), 1429-1436, 2016
562016
Surface hopping with Ehrenfest excited potential
SA Fischer, CT Chapman, X Li
The Journal of chemical physics 135 (14), 2011
532011
Solvated first-principles excited-state charge-transfer dynamics with time-dependent polarizable continuum model and solvent dielectric relaxation
PD Nguyen, F Ding, SA Fischer, W Liang, X Li
The Journal of Physical Chemistry Letters 3 (19), 2898-2904, 2012
502012
Multiple exciton generation in small Si clusters: A high-level, ab initio study
SA Fischer, AB Madrid, CM Isborn, OV Prezhdo
The Journal of Physical Chemistry Letters 1 (1), 232-237, 2010
482010
Excited states and optical absorption of small semiconducting clusters: Dopants, defects and charging
SA Fischer, CM Isborn, OV Prezhdo
Chemical Science 2 (3), 400-406, 2011
442011
Correlated dynamics in aqueous proton diffusion
SA Fischer, BI Dunlap, D Gunlycke
Chemical science 9 (35), 7126-7132, 2018
402018
Analysis of correlated dynamics in the Grotthuss mechanism of proton diffusion
SA Fischer, D Gunlycke
The Journal of Physical Chemistry B 123 (26), 5536-5544, 2019
382019
Conditions for directional charge transfer in CdSe quantum dots functionalized by Ru (II) polypyridine complexes
S Kilina, P Cui, SA Fischer, S Tretiak
The Journal of Physical Chemistry Letters 5 (20), 3565-3576, 2014
372014
Excited-state absorption from real-time time-dependent density functional theory: optical limiting in Zinc phthalocyanine
SA Fischer, CJ Cramer, N Govind
The journal of physical chemistry letters 7 (7), 1387-1391, 2016
352016
Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory
DN Bowman, JC Asher, SA Fischer, CJ Cramer, N Govind
Physical Chemistry Chemical Physics 19 (40), 27452-27462, 2017
342017
The role of surface defects in multi-exciton generation of lead selenide and silicon semiconductor quantum dots
HM Jaeger, S Fischer, OV Prezhdo
The Journal of Chemical Physics 136 (6), 2012
332012
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Articles 1–20