Journal Article

Publication Types:

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The Lowest Lying Excited Electronic States for HFCO including a Potential Energy Surface for S1 in Sum-of-Products Form

20202020-2024Journal Article
E. Pradhan and Alex Brown
Molecular Physics, 118:12.
Publication year: 2019

Evaluation of the antioxidant potential of myricetin 3-O-α-L-rhamnopyranoside and myricetin 4'-O-α-L-rhamnopyranoside through a computational study

2015-20192019Journal Article
R.A. Mendes, S.K.C. Almeida, I.N. Soares, C.A. Barboza, R. G. Freitas, A. Brown, and G.L.C. de Souza
J. Mol. Model. 25:89 (2019)
Publication year: 2019

Determination of Two-photon Absorption Cross-sections using Time-dependent Density Functional Theory Tight-binding: Application to Fluorescent Protein Chromophores

2015-20192019Journal Article
M. Rossano-Tapia and A. Brown*
J. Chem. Theory Comput. 15 (5), 3153–3161.
Publication year: 2019

Aurophilicity and Photoluminescence of (6-Diphenylpnicogeno-acenaphth-5-yl)gold Compounds

2015-20192019Journal Article
T.G. Do, E. Hupf,* E. Lork, J.F. Kögel, F. Mohr, A. Brown, R. Toyoda, R. Sakamoto, H. Nishihara, S. Mebs,* and J. Beckmann*
Eur. J. Inorg. Chem. 2019, 647-659.
Publication year: 2019

A Revised Nuclear Quadrupole Moment for Aluminum: Theoretical Nuclear Quadrupole Coupling Constants of Aluminum Compounds

2015-20192019Journal Article
Antoine Aerts and Alex Brown
J. Chem. Phys. 150, 224302 (2019).
Publication year: 2019

Z-Selective Iridium-Catalyzed Cross-Coupling of Allylic Carbonates and α-Diazo Esters

2015-20192018Journal Article
Bryce N. Thomas,a Patrick J. Moon,a Shengkang Yin,a Alex Browna and Rylan J. Lundgren
Chem. Sci., 2018,9, 238-244
Publication year: 2018

Two-Photon Absorption Properties of Gold Fluorescent Protein: A Combined Molecular Dynamics and Quantum Chemistry Study

2015-20192018Journal Article
Y. Simsek and A. Brown*
J. Phys. Chem. B, 122, 5738−5748
Publication year: 2018

Radioiodinated doxorubicin as a new tumor imaging model: preparation, biological evaluation, docking and molecular dynamics

2015-20192018Journal Article
A. B. Ibrahim, M. Alaraby Salem,* T. W. Fasih, A. Brown, and T.M. Sakr*
Journal of Radioanalytical and Nuclear Chemistry, 317(3), 1243–1252
Publication year: 2018

Probing the antioxidant potential of phloretin and phlorizin through a computational investigation

2015-20192018Journal Article
R.A. Mendes, B.L.S. e Silva, R. Takeara, R.G. Freitas, A. Brown, G.L.C. de Souza*
J. Mol. Model., 24, 101.
Publication year: 2018

Moving Beyond Boron-Based Substituents To Achieve Phosphorescence in Tellurophenes

2015-20192018Journal Article
W. Torres Delgado, C.A. Braun, M.P. Boone, O. Shynkaruk, Y. Qi, R. McDonald, M.J. Ferguson, P. Data , S.K.C. Almeida, I. de Aguiar, G.L.C. de Souza, A. Brown*, G. He*, and E. Rivard*
ACS Appl. Mater. Interfaces, 10(15), 12124-12134.
Publication year: 2018

Aerobic Solid State Red Phosphorescence from Benzobismole Monomers and Patternable Self-Assembled Block Copolymers

2015-20192018Journal Article
Sarah M. Parke, Emanuel Hupf, Gunwant K. Matharu, Inara de Aguiar, Letian Xu, Haoyang Yu, Michael P. Boone, Gabriel L. C. de Souza, Robert McDonald, Michael J. Ferguson, Gang He,* Alex Brown,* and Eric Rivard*
Angew. Chem. Int. Ed. 57, 14841 –14846
Publication year: 2018

A computational investigation on the antioxidant potential of myricetin 3,4'-di-O-α-L- rhamnopyranoside

2015-20192018Journal Article
R. A. Mendes, S.K.C. Almeida, I.N. Soares, C.A. Barboza, R.G. Freitas, A. Brown, and G.L.C. de Souza*
Journal of Molecular Modeling, 24, 133.
Publication year: 2018

Probing the nature of peripheral boryl groups within luminescent tellurophenes

2015-20192017Journal Article
C.A. Braun, D. Zomerman, I. de Aguiar, Y. Qi, W. Torres Delgado, M.J. Ferguson, R. McDonald, G.L.C. de Souza, G. He,* A. Brown,* and E. Rivard*
Faraday Discuss., 196, 255-268.
Publication year: 2017

Fitting potential energy surfaces to sum-of-products form with neural networks using exponential neurons

2015-20192017Journal ArticleReview Article
E. Pradhan and A. Brown*
Journal of Theoretical and Computational Chemistry, 16 (5), 1730001.
Publication year: 2017

Effects of hydrogen bonding with H2O on the resonance Raman spectra of uracil and thymine

2015-20192017Journal Article
S. Sun and A. Brown*
Computational and Theoretical Chemistry, 1100, 70–82.
Publication year: 2017

Bandgap-Tuning in Triple-Chalcogenophene Polymer Films by Thermal Annealing

2015-20192017Journal Article
D.M. González, K.N. Raftopoulos, G. He, C.M. Papadakis, A. Brown, E. Rivard, P. Müller-Buschbaum*
Macromol. Rapid Commun., 38, 1700065.
Publication year: 2017

A Ground State Potential Energy Surface for HONO based on a Neural Network with Exponential Fitting Functions

2015-20192017Journal Article
E. Pradhan and A. Brown*
Phys. Chem. Chem. Phys.,19, 22272-22281.
Publication year: 2017

Vibrational energies for HFCO using a neural network sum of exponentials potential energy surface

2015-20192016Journal Article
E. Pradhan and A. Brown*
Journal of Chemical Physics 144, 174305.
Publication year: 2016

Two-photon absorption in biological molecules

2015-20192016Book Chapter
M. Alaraby Salem, M. Gedik, and A. Brown
in Handbook of Computational Chemistry, ed. J. Leszczynski, pp.1-19 .
Publication year: 2016

The ground and excited states of HBrO2 [HOOBr, HOBrO, and HBr(O)O] and HBrO3 (HOOOBr and HOOBrO) isomers

2015-20192016Journal Article
G.L.C. de Souza and A. Brown*
Theoretical Chemistry Accounts, 135, 178.
Publication year: 2016

Prediction of two-photon absorption enhancement in red fluorescent protein chromophores made from non-canonical amino acids

2015-20192016Journal Article
M. Alaraby Salem, I. Twelves, and A. Brown*
Phys.Chem.Chem.Phys., 18, 24408.
Publication year: 2016

Neural network exponential fitting of a potential energy surface with multiple minima: Application to HFCO

2015-20192016Journal Article
E. Pradhan and A. Brown*
Journal of Molecular Spectroscopy, 330, 158–164
Publication year: 2016

A Tandem Green–Red Heterodimeric Fluorescent Protein with High FRET Efficiency

2015-20192016Journal Article
M.D. Wiens, Y. Shen, X. Li, M. Alaraby Salem , N. Smisdom, W. Zhang, A. Brown, R.E. Campbell*
ChemBioChem, 17 (24), 2361-2367.
Publication year: 2016

A Local CC2 and TDA-DFT Double Hybrid Study on BODIPY/aza- BODIPY Dimers as Heavy Atom Free Triplet Photosensitizers for Photodynamic Therapy Applications

2015-20192016Journal Article
M.R. Momeni and A. Brown*
J. Phys. Chem. A, 120, 2550−2560.
Publication year: 2016

A DFT investigation on the structural and antioxidant properties of new isolated interglycosidic O-(1→3) linkage flavonols

2015-20192016Journal Article
G.L.C. de Souza1,* L.M.F. de Oliveira,· R.G. Vicari, A. Brown
J Mol Model, 22, 100.
Publication year: 2016

Why Do TD-DFT Excitation Energies of BODIPY/Aza-BODIPY Families Largely Deviate from Experiment? Answers from Electron Correlated and Multireference Methods

20152015-2019Journal Article
M.R. Momeni and A. Brown
J. Chem. Theory Comp. 11(6), 2619-2632.
Publication year: 2015

Two-photon absorption of fluorescent protein chromophores incorporating non-canonical amino acids: TD-DFT screening and classical dynamics

20152015-2019Journal Article
M. Alaraby Salem and A. Brown*
Phys.Chem.Chem.Phys., 2015, 17, 25563
Publication year: 2015

Simulation of the Resonance Raman Spectra For 5-Halogenated (F, Cl, and Br) Uracils

20152015-2019Journal Article
S. Sun and A. Brown
J. Phys. Chem. A, 119 (17), 3961-3971.
Publication year: 2015

Phosphorescence within Benzotellurophenes and Color Tunable Tellurophenes under Ambient Conditions

20152015-2019Journal Article
G. He, B.D. Wiltshire, P. Choi, A. Savin, S. Sun, A. Mohammadpour, M.J. Ferguson, R. McDonald, A. Brown,* K. Shankar* and E. Rivard*
Chem Comm. 51, 5444-5447.
Publication year: 2015

Interplay of Donor-acceptor Interactions in Stabilizing Boron Nitride Compounds: Insights from Theory

20152015-2019Journal Article
M.R. Momeni, L. Shulman, E. Rivard, and A. Brown
Phys. Chem. Chem. Phys. 17, 16525-16535.
Publication year: 2015
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