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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
2014 Molecular Models of Cation and Water Molecule Bridges in Humic Substances Tunega, Daniel; Aquino, Adelia J. A.; Haberhauer, Georg; et al. Soil Carbon
2014 Properties of Complexes Formed by Na , Mg2 , and Fe2 Binding with Benzene Molecules Kolakkandy, Sujitha; Pratihar, Subha; Aquino, Adelia J. A.; et al. Journal of Physical Chemistry a 118
2014 Proton transfer processes in polar regions of humic substances initiated by aqueous aluminum cation bridges: A computational study Aquino, Adelia J. A.; Tunega, Daniel; Schaumann, Gabriele E.; et al. Geoderma 213
2014 The Diverse Manifold of Electronic States Generated by a Single Carbon Defect in a Graphene Sheet: Multireference Calculations Using a Pyrene Defect Model Machado, Francisco B. C.; Aquino, Adelia J. A.; Lischka, Hans Chemphyschem 15
2013 A Zwitterionic Carbanion Frustrated by Boranes - Dihydrogen Cleavage with Weak Lewis Acids via an "Inverse" Frustrated Lewis Pair Approach Li, Hui; Aquino, Adelia J. A.; Cordes, David B.; et al. Journal of the American Chemical Society 135
2013 Ab Initio Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors: The PTB1/PCBM Low Band Gap System Borges, Itamar, Jr.; Aquino, Adelia J. A.; Koehn, Andreas; et al. Journal of the American Chemical Society 135
2013 Electronically Excited States in Poly(p-phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations Panda, Aditya N.; Plasse, Felix; Aquino, Adelia J. A.; et al. Journal of Physical Chemistry a 117
2013 Multiscale Simulation of the Ground and Photo-Induced Charge-Separated States of a Molecular Triad in Polar Organic Solvent: Exploring the Conformations, Fluctuations, and Free Energy Landscapes Balamurugan, D.; Aquino, Adelia J. A.; de Dios, Francis; et al. Journal of Physical Chemistry B 117
2013 Restructuring of a Peat in Interaction with Multivalent Cations: Effect of Cation Type and Aging Time Kunhi Mouvenchery, Yamuna; Jaeger, Alexander; Aquino, Adelia J. A.; et al. Plos One 8
2013 Synthesis and Characterization of Terpyridine-Supported Boron Cations: Evidence for Pentacoordination at Boron McGovern, Gregory P.; Zhu, Di; Aquino, Adelia J. A.; et al. Inorganic Chemistry 52