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Adélia Aquino——Professor

Room B609, Building 24, Tianjin University
School of Pharmaceutical Science and Technology
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Education Experience
1988-1991 Ph. D. University of Sao Paulo, Brazil
1994-1997 Postdoctoral University of California, San Diego, USA
Professional Experience
1981-1984 Analyst in Science and Technology National Council for Scientific and Technological Development (CNPq), Brazil
1985-1989 Chemistry Program Supervisor CNpq, Brasilia-DF, Brazil
1990-1993 Coordinator of RHAE and QEQ (PADCT) CNpq, Brasilia-DF, Brazil
1994-1997 Post-doc fellow Phys. Depart. Univ. California, San Diego and the San Diego Super Computer Center, La Jolla, CA, USA
1997-1999 Coordinator Biological and Environmental Sciences, CNPq, Brasilia-DF, Brazil
1999-2002 Manager and Researcher International collaboration project Brazil x Austria, University of Vienna
2003-2003 Programme Officer United Nations Office for Outer Space Affairs (UN-OOSA), Vienna, Austria
2004-2004 Senior Scientist University of Vienna
2005-2013 Senior Scientist University of Vienna, the University of Natural Resources and Applied Sciences, Vienna,
2011-2015 Research Professor Department of Chemistry and Biochemistry,Texas Tech University, Lubbock, Texas, USA
2015- Adjunct Professor Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas
2015- Professor School of Pharmaceutical Science and Technology, Tianjin University
Research Area

The research in the Aquino group is based on computer simulations by means of quantum chemical methods applied to the following areas: (i) modeling basic interactions in molecular models of humic substances such as nanopores and wet regions, (ii) the interaction between mineral surfaces and different organic compounds, (iii) modeling of defect transport in DNA, (iv) excited-state proton transfer, (v) modeling of graphene defects and (vi) photovoltaic processes.



Honors and Awards
Master and PhD fellowships awarded by the Coordination of Improvement of Higher Education Personnel (CAPES), Brazil.
Post-doc fellowships awarded by Nat.Council for Sci. and Techn. Development (CNPq), Brazil; San Diego Computer Center, La Jolla, CA, USA
Lisa Meitner fellowship awarded by the Austrian Research Centers, Seibersdorf, from March 1999 to December 2002, Vienna, Austria
Highlighted Publications
Aquino, A. J. A.; Borges, I.; Nieman, R.; Kohn, A.; Lischka, H. Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon-tetracyanoethylene complexes. Phys. Chem. Chem. Phys. 2014, 16, 20586.
Li, H.; Aquino, A. J. A.; Cordes, D.B.; Low, F. H.; Hase, W. L.; Krempner, C. A Zwitterionic Carbanion Frustrated by Boranes – Dihydrogen Cleavage with Weak Lewis Acids via an “Inverse” Frustrated Lewis Pair Approach. J. Am. Chem. Soc. 2013, 135, 16066.
Borges, I.; Aquino, A. J. A.; Köhn, A.; Nieman, R.; Hase, W. L.; Chen, L. X.; Lischka, H. Ab initio modeling of excitonic and charge-transfer states in organic semiconductors: the PTB1/PCBM low band gap system. J. Am. Chem. Soc. 2013, 135, 18252.
Siebert, M. R.; Aquino, A. J. A.; Jong , W. A. d.; Granucci, G.; Hase, W. L. Potential energy surface for C2H4I+. Dissociation including spin orbit effect. Mol. Phys. 2012, 110, 2599.
Aquino, A. J. A.; Nachtigallova, D.; Hobza, P.; Truhlar, D. G.; Hattig, C.; Lischka, H. The charge-transfer states in a stacked nucleobase dimer complex: a benchmark study. J. Comp. Chem. 2011, 32, 1217.
ResearcherID Publications
Year Title Author(s) Source Volume
2008 Nonadiabatic excited-state dynamics of polar pi-systems and related model compounds of biological relevance Barbatti, Mario; Ruckenbauer, Matthias; Szymczak, Jaroslaw J.; et al. Physical Chemistry Chemical Physics 10
2008 The interplay of skeletal deformations and ultrafast excited-state intramolecular proton transfer: Experimental and theoretical investigation of 10-hydroxybenzo[h]quinoline Schriever, Christian; Barbatti, Mario; Stock, Kai; et al. Chemical Physics 347
2008 The thermodynamic stability of hydrogen bonded and cation bridged complexes of humic acid models - A theoretical study Aquino, Adelia J. A.; Tunega, Daniel; Pasalic, Hasan; et al. Chemical Physics 349
2008 Theoretical investigation of the mode-specific induced non-radiative decay in 2-pyridone Barbatti, Mario; Aquino, Adelia J. A.; Lischka, Hans Chemical Physics 349
2007 Dependence of optical properties of oligo-para-phenylenes on torsional modes and chain length Lukes, Vladimir; Aguiar Aquino, Adelia Justina; Lischka, Hans; et al. Journal of Physical Chemistry B 111
2007 Electronic excitations in a ladder type fluoranthenopyracylene in its neutral and charged states: A theoretical and experimental study Lukes, Vladimir; Matuszna, Katarina; Rapta, Peter; et al. Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics 221
2007 Excited state properties, fluorescence energies, and lifetime of a poly(fluorene-pyridine) copolymer, based on TD-DFT investigation Chidthong, Rungtiwa; Hannongbua, Supa; Aquino, Adelia J. A.; et al. Journal of Computational Chemistry 28
2007 Excited-state proton transfer in 7-hydroxy-4-methylcoumarin along a hydrogen-bonded water wire Georgieva, Ivelina; Trendafilova, Natasha; Aquino, Adelia J. A.; et al. Journal of Physical Chemistry a 111
2007 Interaction of the 2.4-dichlorophenoxyacetic acid herbicide with soil organic matter moieties: a theoretical study Aquino, A. J. A.; Tunega, D.; Habephauer, G.; et al. European Journal of Soil Science 58
2007 On the optical properties of fluoranthenopyracylene ladder type molecule series Matuszna, Katarina; Lukes, Vladimir; Rapta, Peter; et al. Synthetic Metals 157