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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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