Parallel computing in quantum chemistry - Message passing and beyond for a general ab initio program system. - Hans Lischka; Holger Dachsel; Ron L. Shepard; Robert J. Harrison (Future Gener. Comput. Syst., 1995)

A massively parallel multireference configuration interaction program: The parallel COLUMBUS program. - Holger Dachsel; Hans Lischka; Ron L. Shepard; Jarek Nieplocha; Robert J. Harrison (J. Comput. Chem., 1997)

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. - Michal Dallos; Hans Lischka; Elizete Ventura Do Monte; Michael Hirsch 003; Wolfgang Quapp (J. Comput. Chem., 2002)

Reducing I/O costs for the eigenvalue procedure in large-scale configuration interaction calculations. - Ron L. Shepard; Isaiah Shavitt; Hans Lischka (J. Comput. Chem., 2002)

Adsorption of organic substances on broken clay surfaces: A quantum chemical study. - Adélia J. A. Aquino; Daniel Tunega; Georg Haberhauer; Martin H. Gerzabek; Hans Lischka (J. Comput. Chem., 2003)

High-Level Quantum Chemical Methods for the Study of Photochemical Processes. - Hans Lischka; Adélia J. A. Aquino; Mario Barbatti; Mohammad Solimannejad (ICCSA (1), 2005)

Data Reduction Schemes in Davidson Subspace Diagonalization for MR-CI. - Wilfried N. Gansterer; Wolfgang Kreuzer; Hans Lischka (LSSC, 2005)

Nonadiabatic Ab Initio Surface-Hopping Dynamics Calculation in a Grid Environment - First Experiences. - Matthias Ruckenbauer; Ivona Brandic; Siegfried Benkner; Wilfried N. Gansterer; Osvaldo Gervasi; Mario Barbatti; Hans Lischka (ICCSA (1), 2007)

Excited state properties, fluorescence energies, and lifetime of a poly(fluorene-pyridine) copolymer, based on TD-DFT investigation. - Rungtiwa Chidthong; Supa Hannongbua; Adélia J. A. Aquino; Peter Wolschann; Hans Lischka (J. Comput. Chem., 2007)

Supporting Molecular Modeling Workflows within a Grid Services Cloud. - Martin Koehler; Matthias Ruckenbauer; Ivan Janciak; Siegfried Benkner; Hans Lischka; Wilfried N. Gansterer (ICCSA (4), 2010)

A grid services cloud for molecular modelling workflows. - Martin Koehler; Matthias Ruckenbauer; Ivan Janciak; Siegfried Benkner; Hans Lischka; Wilfried N. Gansterer (Int. J. Web Grid Serv., 2010)

Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments. - Hasan Pasalic; Adélia J. A. Aquino; Daniel Tunega; Georg Haberhauer; Martin H. Gerzabek; Herbert C. Georg; Tatiane F. Moraes; Kaline Coutinho; Sylvio Canuto; Hans Lischka (J. Comput. Chem., 2010)

The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study. - Adélia J. A. Aquino; Dana Nachtigallova; Pavel Hobza; Donald G. Truhlar; Christof Hättig; Hans Lischka (J. Comput. Chem., 2011)

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. - Francesco Aquilante; Jochen Autschbach; Rebecca K. Carlson; Liviu F. Chibotaru; Mickaël G. Delcey; Luca De Vico; Ignacio Fdez. Galván; Nicolas Ferré; Luis Manuel Frutos; Laura Gagliardi; Marco Garavelli; Angelo Giussani; et al. (J. Comput. Chem., 2016)

A comprehensive analysis of charge transfer effects on donor-pyrene (bridge)-acceptor systems using different substituents. - Itamar Borges Jr.; Roberta M. P. O. Guimarães; Gabriel Monteiro-de-Castro; Nathália M. P. Rosa; Reed Nieman; Hans Lischka; Adélia J. A. Aquino (J. Comput. Chem., 2023)

Structural stability and the low-lying singlet and triplet states of BN-n-acenes, n = 1-7. - 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 (J. Comput. Chem., 2023)

Foreword to the special issue for Elfi Kraka. - Adélia J. A. Aquino; Hans Lischka; Gernot Frenking (J. Comput. Chem., 2024)

A multi-descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π-Conjugation versus charge effects. - Julio C. V. Chagas; Bruno D. Milanez; Vytor P. Oliveira; Max Pinheiro Jr; Luiz F. A. Ferrão; Adélia J. A. Aquino; Hans Lischka; Francisco B. C. Machado (J. Comput. Chem., 2024)

Tuning Aromaticity, Stability and Radicaloid Character of Periacenes by Chemical BN Doping. - Luan G. F. dos Santos; Julio C. V. Chagas; Luiz F. A. Ferrão; Adélia J. A. Aquino; Reed Nieman; Hans Lischka; Francisco B. C. Machado (J. Comput. Chem., 2025)

The Use of Glycan Ensemble Structures and Nonpolar Surface Area Distributions for Correlating with Liquid Chromatography Retention Times. - Lucas Modesto-Costa; Reed Nieman; Adélia J. A. Aquino; Yehia Mechref; Hans Lischka (J. Chem. Inf. Model., 2025)