Adélia J. A. Aquino

16 papers Journal 15Unranked 1

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Foreword to the Special Issue for Hans Lischka. J. Comput. Chem. Adélia J. A. Aquino, Mario Barbatti, Péter G. Szalay, Gernot Frenking
2025	J	`jnl`	Influence of Ligand Complexity on the Spectroscopic Properties of Type 1 Copper Sites: A Theoretical Study. J. Comput. Chem. Umut Ozuguzel, Serzat Safaltin, S. Pamir Alpay, Kenda Alkadry, Reed Nieman, Carol Korzeniewski, Adélia J. A. Aquino
2025	J	`jnl`	Infrared Spectroscopy of Ethanethiol Monomers and Dimers at MP2 Level: Characterizing the Dimer Formation and Hydrogen Bond. J. Comput. Chem. Airan F. S. Brito, Adélia J. A. Aquino, José Roberto dos Santos Politi, João Batista Lopes Martins
2025	J	`jnl`	The Use of Glycan Ensemble Structures and Nonpolar Surface Area Distributions for Correlating with Liquid Chromatography Retention Times. J. Chem. Inf. Model. Lucas Modesto-Costa, Reed Nieman, Adélia J. A. Aquino, Yehia Mechref, Hans Lischka
2025	J	`jnl`	Tuning Aromaticity, Stability and Radicaloid Character of Periacenes by Chemical BN Doping. J. Comput. Chem. 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
2024	J	`jnl`	A multi-descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π-Conjugation versus charge effects. J. Comput. Chem. 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
2024	J	`jnl`	Foreword to the special issue for Elfi Kraka. J. Comput. Chem. Adélia J. A. Aquino, Hans Lischka, Gernot Frenking
2024	J	`jnl`	Modeling adsorption reactions of ammonium perchlorate on rutile and anatase surfaces. J. Comput. Chem. Jerimiah A. Zamora, Armando de Rezende, Reed Nieman, Neil Vaz, Andrew R. Demko, Michelle L. Pantoya, Daniel Tunega, Adélia J. A. Aquino
2023	J	`jnl`	A comprehensive analysis of charge transfer effects on donor-pyrene (bridge)-acceptor systems using different substituents. J. Comput. Chem. Itamar Borges Jr., Roberta M. P. O. Guimarães, Gabriel Monteiro-de-Castro, Nathália M. P. Rosa, Reed Nieman, Hans Lischka, Adélia J. A. Aquino
2023	J	`jnl`	Resonance Raman spectra and excited state properties of methyl viologen and its radical cation from time-dependent density functional theory. J. Comput. Chem. Umut Ozuguzel, Adélia J. A. Aquino, Reed Nieman, Shelley D. Minteer, Carol Korzeniewski
2023	J	`jnl`	Structural stability and the low-lying singlet and triplet states of BN- J. Comput. Chem. 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
2011	J	`jnl`	The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study. J. Comput. Chem. Adélia J. A. Aquino, Dana Nachtigallova, Pavel Hobza, Donald G. Truhlar, Christof Hättig, Hans Lischka
2010	J	`jnl`	Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments. J. Comput. Chem. 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
2007	J	`jnl`	Excited state properties, fluorescence energies, and lifetime of a poly(fluorene-pyridine) copolymer, based on TD-DFT investigation. J. Comput. Chem. Rungtiwa Chidthong, Supa Hannongbua, Adélia J. A. Aquino, Peter Wolschann, Hans Lischka
2005	—	`conf`	High-Level Quantum Chemical Methods for the Study of Photochemical Processes. ICCSA (1) Hans Lischka, Adélia J. A. Aquino, Mario Barbatti, Mohammad Solimannejad
2003	J	`jnl`	Adsorption of organic substances on broken clay surfaces: A quantum chemical study. J. Comput. Chem. Adélia J. A. Aquino, Daniel Tunega, Georg Haberhauer, Martin H. Gerzabek, Hans Lischka