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)

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)

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)

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)

Resonance Raman spectra and excited state properties of methyl viologen and its radical cation from time-dependent density functional theory. - Umut Ozuguzel; Adélia J. A. Aquino; Reed Nieman; Shelley D. Minteer; Carol Korzeniewski (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)

Modeling adsorption reactions of ammonium perchlorate on rutile and anatase surfaces. - Jerimiah A. Zamora; Armando de Rezende; Reed Nieman; Neil Vaz; Andrew R. Demko; Michelle L. Pantoya; Daniel Tunega; Adélia J. A. Aquino (J. Comput. Chem., 2024)

Infrared Spectroscopy of Ethanethiol Monomers and Dimers at MP2 Level: Characterizing the Dimer Formation and Hydrogen Bond. - Airan F. S. Brito; Adélia J. A. Aquino; José Roberto dos Santos Politi; João B. L. Martins (J. Comput. Chem., 2025)

Influence of Ligand Complexity on the Spectroscopic Properties of Type 1 Copper Sites: A Theoretical Study. - Umut Ozuguzel; Serzat Safaltin; S. Pamir Alpay; Kenda Alkadry; Reed Nieman; Carol Korzeniewski; Adélia J. A. Aquino (J. Comput. Chem., 2025)

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)

Foreword to the Special Issue for Hans Lischka. - Adélia J. A. Aquino; Mario Barbatti; Péter G. Szalay; Gernot Frenking (J. Comput. Chem., 2025)