个人简介
Dr. Adelia Aquino is an associate professor of practice. Her research is focused on computer simulations based on quantum chemical methods applied to energy, renewable energy, biological, environmental and related fields. Dr. Aquino has experience as both a researcher and professor at multiple universities and has professional experience in other areas of science and engineering as well. Dr. Aquino is a member of the Sociedade Brasileira de Química (Brazilian Chemistry Society) as well as the American Chemical Society and is a member of multiple other organization committees of academic activities.
研究领域
Computer simulations based on quantum chemical methods applied to energy, renewable energy, biological and environmental related fields:
modeling basic interactions in molecular models of humic substances such as nanopores and wet regions;
the interaction between mineral surfaces and different organic compounds;
modeling of defect transport in DNA;
excited-state proton transfer;
modeling of graphene defects;
organic photovoltaic processes;
spectroscopic properties and solvent effect of natural pigments;
combustion reactions on different mineral surfaces; and
electron transfer reaction in the catalytic cycle of cytochrome P450 enzymes.
近期论文
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Resonance Raman spectra and excited state properties of methyl viologen and its radical cation from time‐dependent density functional theory
Journal of Computational Chemistry
2023-12-05 | Journal article
DOI: 10.1002/jcc.27207
CONTRIBUTORS: Umut Ozuguzel; Adelia J. A. Aquino; Reed Nieman; Shelley D. Minteer; Carol Korzeniewski
A theoretical adsorption study of the inner‐core and outer‐core hydrated alkali metal cation–circumcoronene complexes
International Journal of Quantum Chemistry
2023-12-15 | Journal article
DOI: 10.1002/qua.27100
CONTRIBUTORS: Ivelina Georgieva; Daniel Tunega; Adelia J. A. Aquino; Hans Lischka
A Metal Inorganic Framework Designed as a Propellant Burn Rate Modifier
Advanced Engineering Materials
2023-11 | Journal article
DOI: 10.1002/adem.202370074
CONTRIBUTORS: Neil G. Vaz; Joseph D. Pantoya; Kelsea K. Miller; Armando de Rezende; Adelia J. A. Aquino; Andrew R. Demko; Michelle L. Pantoya
Polyradical character assessment using multireference calculations and comparison with density-functional derived fractional occupation number weighted density analysis
Physical Chemistry Chemical Physics
2023 | Journal article
DOI: 10.1039/D3CP03734G
CONTRIBUTORS: Reed Nieman; Jhonatas R. Carvalho; Bhumika Jayee; Andreas Hansen; Adelia J. A. Aquino; Miklos Kertesz; Hans Lischka
A comprehensive analysis of charge transfer effects on donor‐pyrene (bridge)‐acceptor systems using different substituents
Journal of Computational Chemistry
2023-12-05 | Journal article
DOI: 10.1002/jcc.27208
CONTRIBUTORS: Itamar Borges, Jr; Roberta M. P. O. Guimarães; Gabriel Monteiro‐de‐Castro; Nathália M. P. Rosa; Reed Nieman; Hans Lischka; Adelia J. A. Aquino
Density Functional Theory Analysis Identifying the Mechanism for Ignition Sensitivity of Ammonium Periodate Compared with Ammonium Perchlorate
The Journal of Physical Chemistry C
2022-12-29 | Journal article
DOI: 10.1021/acs.jpcc.2c06117
CONTRIBUTORS: Armando de Rezende; Michelle L. Pantoya; Daniel Tunega; Brian Fuchs; Andrew R. Demko; Adelia J. A. Aquino
High-Level Multireference Investigations on the Electronic States in Single-Vacancy (SV) Graphene Defects Using a Pyrene-SV Model
Reed Nieman, Vytor P. Oliveira, Bhumika Jayee, Adelia. J. A. Aquino, Francisco B. C. Machado*, and Hans Lischka*
Cite this: J. Phys. Chem. A 2023, 127, 40, 8287–8296
Publication Date:October 3, 2023
https://doi.org/10.1021/acs.jpca.3c04099
Quantum Dynamical Investigation of Dihydrogen–Hydride Exchange in a Transition-Metal Polyhydride Complex
The Journal of Physical Chemistry A
2023-08-10 | Journal article
DOI: 10.1021/acs.jpca.3c01863
CONTRIBUTORS: Mahdi Aarabi; János Sarka; Ankit Pandey; Reed Nieman; Adelia J. A. Aquino; Juergen Eckert; Bill Poirier
Spin-density calculation via the graphical unitary group approach
Molecular Physics
2023-06-18 | Journal article
DOI: 10.1080/00268976.2022.2091049
CONTRIBUTORS: Rene F. K. Spada; Maurício P. Franco; Reed Nieman; Adelia J. A. Aquino; Ron Shepard; Felix Plasser; Hans Lischka
Adsorption and exchange reactions of iodine molecules at the alumina surface: modelling alumina-iodine reaction mechanisms
Physical Chemistry Chemical Physics
2022 | Journal article
DOI: 10.1039/D1CP05924F
CONTRIBUTORS: Kelsea K. Miller; Armando de Rezende; Adelia J. A. Aquino; Daniel Tunega; Michelle L. Pantoya
Calculation of Resonance Raman Spectra and Excited State Properties for Blue Copper Protein Model Complexes
ACS Sustainable Chemistry & Engineering
2022-11-07 | Journal article
DOI: 10.1021/acssuschemeng.2c04802
CONTRIBUTORS: Umut Ozuguzel; Adelia J. A. Aquino; Reed Nieman; Shelley D. Minteer; Carol Korzeniewski
Machine Learning for Designing Mixed Metal Halides for Efficient Ammonia Separation and Storage
The Journal of Physical Chemistry C
2022-07-28 | Journal article
DOI: 10.1021/acs.jpcc.2c02586
CONTRIBUTORS: Armando de Rezende; Mahdi Malmali; Pavlo O. Dral; Hans Lischka; Daniel Tunega; Adelia J. A. Aquino
Reaction mechanism for fluorination reactions with hydroxylated alumina sites: Pathways promoting aluminum combustion
The Journal of Chemical Physics
2021-03-14 | Journal article
DOI: 10.1063/5.0040189
CONTRIBUTORS: Daniel Tunega; Michelle L. Pantoya; Reed Nieman; Hans Lischka; Adelia J. A. Aquino
Exploration of Graphene Defect Reactivity toward a Hydrogen Radical Utilizing a Preactivated Circumcoronene Model
The Journal of Physical Chemistry A
2021-02-11 | Journal article
DOI: 10.1021/acs.jpca.0c09255
CONTRIBUTORS: Reed Nieman; Adelia J. A. Aquino; Hans Lischka
Benchmark ab initio calculations on intermolecular structures and the exciton character of poly(p-phenylenevinylene) dimers
The Journal of Chemical Physics
2020-01-31 | Journal article
DOI: 10.1063/1.5139411
CONTRIBUTORS: Reed Nieman; Adelia J. A. Aquino; Hans Lischka
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