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)

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)

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)