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Hans Lischka
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2020 – today
- 2024
- [j14]Julio C. V. Chagas
, Bruno D. Milanez
A multi-descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π-Conjugation versus charge effects. J. Comput. Chem. 45(12): 863-877 (2024) - [j13]Adélia J. A. Aquino, Hans Lischka
Foreword to the special issue for Elfi Kraka. J. Comput. Chem. 45(19, July): 1642 (2024) - 2023
- [j12]Bruno D. Milanez, Gustavo M. dos Santos, Max Pinheiro Jr, Leonardo T. Ueno, Luiz F. A. Ferrão, Adélia J. A. Aquino, Hans Lischka, Francisco B. C. Machado
Structural stability and the low-lying singlet and triplet states of BN-n-acenes, n = 1-7. J. Comput. Chem. 44(6): 755-765 (2023) - [j11]Itamar Borges Jr.
A comprehensive analysis of charge transfer effects on donor-pyrene (bridge)-acceptor systems using different substituents. J. Comput. Chem. 44(31): 2424-2436 (2023)
2010 – 2019
- 2016
- [j10]Francesco Aquilante, Jochen Autschbach
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. J. Comput. Chem. 37(5): 506-541 (2016) - 2011
- [j9]Adélia J. A. Aquino, Dana Nachtigallova
The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study. J. Comput. Chem. 32(7): 1217-1227 (2011) - 2010
- [j8]Martin Koehler, Matthias Ruckenbauer, Ivan Janciak, Siegfried Benkner, Hans Lischka, Wilfried N. Gansterer:
A grid services cloud for molecular modelling workflows. Int. J. Web Grid Serv. 6(2): 176-195 (2010) - [j7]Hasan Pasalic, Adélia J. A. Aquino, Daniel Tunega, Georg Haberhauer, Martin H. Gerzabek, Herbert C. Georg, Tatiane F. Moraes, Kaline Coutinho, Sylvio Canuto
Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments. J. Comput. Chem. 31(10): 2046-2055 (2010) - [c5]Martin Koehler, Matthias Ruckenbauer, Ivan Janciak, Siegfried Benkner, Hans Lischka, Wilfried N. Gansterer:
Supporting Molecular Modeling Workflows within a Grid Services Cloud. ICCSA (4) 2010: 13-28
2000 – 2009
- 2007
- [j6]Rungtiwa Chidthong, Supa Hannongbua
Excited state properties, fluorescence energies, and lifetime of a poly(fluorene-pyridine) copolymer, based on TD-DFT investigation. J. Comput. Chem. 28(10): 1735-1742 (2007) - [c4]Matthias Ruckenbauer, Ivona Brandic, Siegfried Benkner, Wilfried N. Gansterer, Osvaldo Gervasi, Mario Barbatti
Nonadiabatic Ab Initio Surface-Hopping Dynamics Calculation in a Grid Environment - First Experiences. ICCSA (1) 2007: 281-294 - 2005
- [c3]Hans Lischka, Adélia J. A. Aquino, Mario Barbatti
High-Level Quantum Chemical Methods for the Study of Photochemical Processes. ICCSA (1) 2005: 1004-1011 - [c2]Wilfried N. Gansterer, Wolfgang Kreuzer
Data Reduction Schemes in Davidson Subspace Diagonalization for MR-CI. LSSC 2005: 564-571 - 2003
- [j5]Adélia J. A. Aquino, Daniel Tunega
Adsorption of organic substances on broken clay surfaces: A quantum chemical study. J. Comput. Chem. 24(15): 1853-1863 (2003) - 2002
- [j4]Michal Dallos, Hans Lischka, Elizete Ventura Do Monte
Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: The S0 surface of H2CO and the T1 and T2 surfaces of acetylene. J. Comput. Chem. 23(5): 576-583 (2002) - [j3]Ron L. Shepard, Isaiah Shavitt, Hans Lischka:
Reducing I/O costs for the eigenvalue procedure in large-scale configuration interaction calculations. J. Comput. Chem. 23(11): 1121-1125 (2002)
1990 – 1999
- 1997
- [j2]Holger Dachsel, Hans Lischka, Ron L. Shepard, Jarek Nieplocha, Robert J. Harrison:
A massively parallel multireference configuration interaction program: The parallel COLUMBUS program. J. Comput. Chem. 18(3): 430-448 (1997) - 1995
- [j1]Hans Lischka, Holger Dachsel, Ron L. Shepard, Robert J. Harrison
Parallel computing in quantum chemistry - Message passing and beyond for a general ab initio program system. Future Gener. Comput. Syst. 11(4-5): 445-450 (1995) - 1994
- [c1]Hans Lischka, Holger Dachsel, Ron L. Shepard, Robert J. Harrison:
Parallel Computing in Quantum Chemistry - Message Passing and Beyond for a General Ab Initio Program System. HPCN 1994: 203-209
Coauthor Index
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