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Hans Lischka
Hans Lischka
Professor of Chemistry, Texas Tech University
Verified email at ttu.edu - Homepage
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Cited by
Cited by
Year
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ...
Journal of computational chemistry 37 (5), 506-541, 2016
13172016
Multiconfiguration self-consistent field and multireference configuration interaction methods and applications
PG Szalay, T Muller, G Gidofalvi, H Lischka, R Shepard
Chemical reviews 112 (1), 108-181, 2012
6472012
New implementation of the graphical unitary group approach for multireference direct configuration interaction calculations
H Lischka, R Shepard, FB Brown, I Shavitt
International Journal of Quantum Chemistry 20 (S15), 91-100, 1981
5821981
The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems
M Barbatti, G Granucci, M Persico, M Ruckenbauer, M Vazdar, ...
Journal of Photochemistry and Photobiology A: Chemistry 190 (2-3), 228-240, 2007
4822007
A progress report on the status of the COLUMBUS MRCI program system
R Shepard, I Shavitt, RM Pitzer, DC Comeau, M Pepper, H Lischka, ...
International Journal of Quantum Chemistry 34 (S22), 149-165, 1988
4821988
High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin–orbit …
H Lischka, R Shepard, RM Pitzer, I Shavitt, M Dallos, T Müller, PG Szalay, ...
Physical Chemistry Chemical Physics 3 (5), 664-673, 2001
4632001
Newton‐X: a surface‐hopping program for nonadiabatic molecular dynamics
M Barbatti, M Ruckenbauer, F Plasser, J Pittner, G Granucci, M Persico, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (1), 26-33, 2014
4292014
Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases
M Barbatti, AJA Aquino, JJ Szymczak, D Nachtigallová, P Hobza, ...
Proceedings of the National Academy of Sciences 107 (50), 21453-21458, 2010
4022010
Analysis of excitonic and charge transfer interactions from quantum chemical calculations
F Plasser, H Lischka
Journal of chemical theory and computation 8 (8), 2777-2789, 2012
3682012
PNO-CI and CEPA-PNO calculations of molecular systems
R Ahlrichs, F Keil, H Lischka
J. Chem. Phys. 62 (4), 1235-1247, 1975
336*1975
Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism
H Lischka, M Dallos, PG Szalay, DR Yarkony, R Shepard
The Journal of chemical physics 120 (16), 7322-7329, 2004
3122004
and CEPA-PNO (Coupled Electron Pair Approximation With Pair Natural Orbitals) Calculations of Molecular Systems. I. Outline of the Method for Closed-Shell States
R Ahlrichs, H Lischka, V Staemmler, WP Kutzelnigg
J. Chem. Phys 62, 1225-1234, 1975
2981975
Multireference approaches for excited states of molecules
H Lischka, D Nachtigallova, AJA Aquino, PG Szalay, F Plasser, ...
Chemical reviews 118 (15), 7293-7361, 2018
2502018
The UV absorption of nucleobases: semi-classical ab initio spectra simulations
M Barbatti, AJA Aquino, H Lischka
Physical Chemistry Chemical Physics 12 (19), 4959-4967, 2010
2412010
Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: Formaldehyde and the photodimerization of ethylene
M Dallos, H Lischka, R Shepard, DR Yarkony, PG Szalay
The Journal of chemical physics 120 (16), 7330-7339, 2004
2332004
A general multireference configuration interaction gradient program
R Shepard, H Lischka, PG Szalay, T Kovar, M Ernzerhof
The Journal of chemical physics 96 (3), 2085-2098, 1992
2321992
Analytic MRCI gradient for excited states: formalism and application to the n-π∗ valence-and n-(3s, 3p) Rydberg states of formaldehyde
H Lischka, M Dallos, R Shepard
Molecular Physics 100 (11), 1647-1658, 2002
2202002
The multiradical character of one‐and two‐dimensional graphene nanoribbons
F Plasser, H Pašalić, MH Gerzabek, F Libisch, R Reiter, J Burgdörfer, ...
Angewandte Chemie International Edition 52 (9), 2581-2584, 2013
2142013
Nonadiabatic Deactivation of 9H-Adenine: A Comprehensive Picture Based on Mixed Quantum−Classical Dynamics
M Barbatti, H Lischka
Journal of the American Chemical Society 130 (21), 6831-6839, 2008
2122008
Columbus—a program system for advanced multireference theory calculations
H Lischka, T Müller, PG Szalay, I Shavitt, RM Pitzer, R Shepard
Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (2), 191-199, 2011
2032011
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