| 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 | 1583 | 2016 |
| 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 | 783 | 2012 |
| 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 | 589 | 1981 |
| 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 | 555 | 2014 |
| 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 | 539 | 2007 |
| 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 | 487 | 2001 |
| 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 | 475 | 2012 |
| 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 | 472 | 1988 |
| 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 | 467 | 2010 |
| Multireference approaches for excited states of molecules H Lischka, D Nachtigallova, AJA Aquino, PG Szalay, F Plasser, ... Chemical reviews 118 (15), 7293-7361, 2018 | 384 | 2018 |
| 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 | 337 | 2004 |
| 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 | 310 | 1975 |
| 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 | 267 | 2010 |
| 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 | 243 | 2004 |
| 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 | 237 | 2013 |
| Wettability of kaolinite (001) surfaces—Molecular dynamic study R Šolc, MH Gerzabek, H Lischka, D Tunega Geoderma 169, 47-54, 2011 | 236 | 2011 |
| 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 | 234 | 1992 |
| 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 | 232 | 2008 |
| 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 | 231 | 2011 |
