Adélia J. A. Aquino

According to our database, Adélia J. A. Aquino authored at least 16 papers between 2003 and 2025.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2025

Foreword to the Special Issue for Hans Lischka.

Adélia J. A. Aquino, Mario Barbatti, Péter G. Szalay, Gernot Frenking

J. Comput. Chem., March, 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

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

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

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

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., December, 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., May, 2024

Foreword to the special issue for Elfi Kraka.

Adélia J. A. Aquino, Hans Lischka, Gernot Frenking

J. Comput. Chem., 2024

2023

Structural stability and the low-lying singlet and triplet states of BN-<i>n</i>-acenes, <i>n</i> = 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., March, 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

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

2011

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

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

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

2005

High-Level Quantum Chemical Methods for the Study of Photochemical Processes.

Hans Lischka, Adélia J. A. Aquino, Mario Barbatti, Mohammad Solimannejad

Proceedings of the Computational Science and Its Applications, 2005

2003

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