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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
14662016
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
7612012
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
5861981
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
5292014
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
5252007
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
4832001
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
4751988
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
4562012
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
4522010
Multireference approaches for excited states of molecules
H Lischka, D Nachtigallova, AJA Aquino, PG Szalay, F Plasser, ...
Chemical reviews 118 (15), 7293-7361, 2018
3662018
PNO-CI and CEPA-PNO calculations of molecular systems
R Ahlrichs, F Keil, H Lischka
J. Chem. Phys. 63 (1), 455-463, 1975
347*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
3342004
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
3091975
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
2602010
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
2412004
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
2341992
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
2332013
Wettability of kaolinite (001) surfaces—Molecular dynamic study
R Šolc, MH Gerzabek, H Lischka, D Tunega
Geoderma 169, 47-54, 2011
2292011
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
2292008
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
2272002
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