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Works (17)

Low-lying excited states of linear all-trans polyenes: the σ–π electron correlation and the description of ionic states

Physical Chemistry Chemical Physics
2025 | Journal article
DOI: 10.1039/D5CP00339C
Contributors: Julio C. V. Chagas; Luan G. F. dos Santos; Reed Nieman; Adelia J. A. Aquino; Silmar A. do Monte; Felix Plasser; Péter G. Szalay; Hans Lischka; Francisco B. C. Machado
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Tuning Aromaticity, Stability and Radicaloid Character of Periacenes by Chemical BN Doping

Journal of Computational Chemistry
2025-01-30 | Journal article
DOI: 10.1002/jcc.70039
Contributors: Luan G. F. dos Santos; Julio C. V. Chagas; Luiz F. A. Ferrão; Adelia J. A. Aquino; Reed Nieman; Hans Lischka; Francisco B. C. Machado
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The Use of Glycan Ensemble Structures and Nonpolar Surface Area Distributions for Correlating with Liquid Chromatography Retention Times

Journal of Chemical Information and Modeling
2025-01-27 | Journal article
DOI: 10.1021/acs.jcim.4c01920
Contributors: Lucas Modesto da Costa; Reed Nieman; Adelia J. A. Aquino; Yehia Mechref; Hans Lischka
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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
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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
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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
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High-Level Multireference Investigations on the Electronic States in Single-Vacancy (SV) Graphene Defects Using a Pyrene-SV Model

The Journal of Physical Chemistry A
2023-10-12 | Journal article
DOI: 10.1021/acs.jpca.3c04099
Contributors: Reed Nieman; Vytor P. Oliveira; Bhumika Jayee; Adelia. J. A. Aquino; Francisco B. C. Machado; Hans Lischka
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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
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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
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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
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A general new method for calculating the molecular nonpolar surface for analysis of LC-MS data

International Journal of Mass Spectrometry
2021-03 | Journal article
DOI: 10.1016/j.ijms.2020.116495
Contributors: Rabin Dhakal; Reed Nieman; Daniel C.A. Valente; Thiago M. Cardozo; Bhumika Jayee; Amna Aqdas; Wenjing Peng; Adelia J.A. Aquino; Yehia Mechref; Hans Lischka et al.
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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
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Insights into adsorption, diffusion, and reactions of atomic nitrogen on a highly oriented pyrolytic graphite surface

The Journal of Chemical Physics
2021-02-21 | Journal article
DOI: 10.1063/5.0042298
Contributors: Yingqi Wang; Reed Nieman; Timothy K. Minton; Hua Guo
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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
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Exploring reactivity and product formation in N(4S) collisions with pristine and defected graphene with direct dynamics simulations

The Journal of Chemical Physics
2020-11-14 | Journal article
DOI: 10.1063/5.0028253
Contributors: Reed Nieman; Riccardo Spezia; Bhumika Jayee; Timothy K. Minton; William L. Hase; Hua Guo
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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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A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine

The Journal of Physical Chemistry A
2019-03-14 | Journal article
DOI: 10.1021/acs.jpca.8b12440
Contributors: Thais Scott; Reed Nieman; Adam Luxon; Boyi Zhang; Hans Lischka; Laura Gagliardi; Carol A. Parish
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Peer review (7 reviews for 4 publications/grants)

Review activity for ACS omega. (2)
Review activity for Journal of molecular modeling. (2)
Review activity for Journal of physical chemistry. (2)
Review activity for The journal of physical chemistry. (1)
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