Texas Tech University
TTU HomeDepartment of Chemistry and Biochemistry Faculty Dr. Adelia Aquino

Dr. Adelia Aquino


Research Professor


Ph.D. Chemistry, Universidade de São Paulo, Brazil, 1991; Postdoctoral Study, University of California, San Diego (1994-95) and San Diego Super Computer Center, 1996

Research Area:

Theoretical and Computational Chemistry





Chemistry 013





Principal Research Interests

Environmental pollution is one of the major problems of our civilization mainly due to urban, industrial and agricultural human activities. Produced chemical pollutants represent serious risk for the quality of air, water sources and soils. Dr. Aquino´s research interests aim at providing in-depth information of defined interactions between organic chemicals and soil constituents on molecular level. For this purpose a large variety of quantum chemical methods, mostly based on density functional theory, and of molecular dynamics methods are used to study the properties of humic substances and their interaction with pollutants (e.g. pesticides). Water clusters embedded in the organic soil matrix play a key role in determining the aging effects of soils. Supramolecular models depicted in the following scheme have been used to investigate the stabilizing effects of water molecule bridges (WAMB).

The current work of Dr. Aquino is directed in developing more extended models for nano-pores in humic substance models based on quantum chemical methods. This latter aspect is important since a great variety of interaction types occur which cannot be represented in general by force field methods alone. The quantum chemical tools developed allow the construction and reliable computation of sophisticated and realistic models in soil science and environmental sciences in general. These methods will also be applied to simulations of acid-base properties of surface models for MnO2 polymorphs. Interactions sites of interest on the [110] surface of pyrolusite are illustrated in the figure below.

[110] surface of pyrolusite

In collaboration with experimental groups Dr. Aquino has studied intramolecular excited state proton transfer (ESIPT) for the prototype systems 10-hydroxybenzo[h]quinoline (HBQ) and 2-(2'-hydroxyphenyl)benzothiazole (HBT) using coupled cluster and density functional methods. Additionally, she has performed benchmark investigations on the charge transfer in stacked structures of DNA nucleobases through coupled cluster (CC2) calculations. Based on this experience, Dr. Aquino is presently studying on excitonic spectra of stacked dimer and tetramer structures of DNA nucleobases.


Representative Publications