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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
2010 Solvatochromic and lonochromic Effects of Iron(II)bis-(1,10-phenanthroline)dicyano: a Theoretical Study Georgieva, Ivelina; Aquino, Adelia J. A.; Trendafilova, Natasha; et al. Inorganic Chemistry 49
2010 The UV absorption of nucleobases: semi-classical ab initio spectra simulations Barbatti, Mario; Aquino, Adelia J. A.; Lischka, Hans Physical Chemistry Chemical Physics 12
2010 Thermodynamic Stabillity of Hydrogen-Bonded Systems in Polar and Nonpolar Environments Pasalic, Hasan; Aquino, Adelia J. A.; Tunega, Daniel; et al. Journal of Computational Chemistry 31
2009 Excited-State Diproton Transfer in [2,2 ’-Bipyridyl]-3,3 ’-diol: the Mechanism Is Sequential, Not Concerted Plasser, Felix; Barbatti, Mario; Aquino, Adelia J. A.; et al. Journal of Physical Chemistry a 113
2009 Stabilizing Capacity of Water Bridges in Nanopore Segments of Humic Substances: A Theoretical Investigation Aquino, Adelia J. A.; Tunega, Daniel; Schaumann, Gabriele E.; et al. Journal of Physical Chemistry C 113
2009 The Electronically Excited States of RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine): Vertical Excitations Borges, Itamar, Jr.; Aquino, Adelia J. A.; Barbatti, Mario; et al. International Journal of Quantum Chemistry 109
2009 Ultrafast Excited-state Proton Transfer Processes: Energy Surfaces and On-the-fly Dynamics Simulations Aquino, Adelia J. A.; Plasser, Felix; Barbatti, Mario; et al. Croatica Chemica Acta 82
2009 Ultrafast internal conversion pathway and mechanism in 2-(2 ’-hydroxyphenyl) benzothiazole: a case study for excited-state intramolecular proton transfer systems Barbatti, Mario; Aquino, Adelia J. A.; Lischka, Hans; et al. Physical Chemistry Chemical Physics 11
2008 Acid-base properties of a goethite surface model: A theoretical view Aquino, Adelia J. A.; Tunega, Daniel; Haberhauer, Georg; et al. Geochimica Et Cosmochimica Acta 72
2008 Experimental and theoretical study of model ladder fluoranthenopyracylene with two-dimensional pi-conjugation upon charging: Structure and optical properties Lukes, Vladimir; Matuszna, Katarina; Rapta, Peter; et al. Journal of Physical Chemistry C 112