Publications

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Beyond Explored Functionals: A Computational Journey of Two-Photon Absorption

2020-20242024Journal Article
I.A. Elayan, L. Rib, R.A. Mendes, and A. Brown
J. Chem. Theory Comput., 20(9) 3879–3893
Publication year: 2024

Anharmonic vibrational spectroscopy of germanium-containing clusters, GexC4-x and GexSi4−x (x = 0-4), for interstellar detection

2020-20242024Journal Article
A.M. Flowers, A. Brown, and M. Klobukowski
J. Phys. Chem. A
Publication year: 2024

A Variant on the CREST Algorithm for Non-Covalent Clusters of Flexible Molecules

2020-20242024Journal Article
N.J. King, I. LeBlanc, and A. Brown
J. Comp. Chem, accepted
Publication year: 2024

A density functional theory benchmark on anti-oxidant-related properties of polyphenols

2020-20242024Journal Article
R.A. Mendes, V.A.S. da Mata, A. Brown, and G.L.C. de Souza
Phys. Chem. Chem. Phys. 26, 8613-8622
Publication year: 2024

Revealing Silica’s pH-Dependent Second Harmonic Generation Response with Overcharging

2020-20242023Journal Article
. S. Parshotam, W. Zhang, B. Rehl, A. Darlington, Md. D. H. Sikder, A. Brown, and J. M. Gibbs
J. Phys. Chem. C, 127, 17, 8389–8398
Publication year: 2023

Relating the Phase in Vibrational Sum Frequency Spectroscopy and Second Harmonic Generation with the Maximum Entropy Method

2020-20242023Journal Article
S. Parshotam, B. Rehl,* A. Brown, J.M. Gibbs*
J. Chem. Phys. 159, 204707
Publication year: 2023

On the photoinduced degradation of tamsulosin: The simpler the better

2020-20242023Journal Article
I.N. Soares, L.M.C. Ferreira, M.H.M.T. Assumpção, A. Brown, F.C. Vicentini, G.L.C. de Souza
J. Environ. Chem. Eng., 11, 111224
Publication year: 2023

Degenerate and Non-Degenerate Two-Photon Absorption of Coumarin Dyes

2020-20242023Journal Article
I. Elayan and A. Brown
Phys. Chem. Chem. Phys., 25, 16772-16780
Publication year: 2023

Computational Investigations Complement Experiment for a System of Non-Covalently Bound Asphaltene Model Compounds

2020-20242023Journal Article
NJ. King and A. Brown*
Energy Fuels, 37, 17, 12796–12810
Publication year: 2023

Accurate Potential Energy Surfaces using Atom-Centered Potentials and Minimal High-Level Data

2020-20242023Journal Article
M.N. Ashani, Q. Huang, A.M. Flowers, A. Brown, A. Aerts, A. Otero-de-la-Roza, and G.A. DiLabio
J. Phys. Chem. A, 127 (38), 8015-8024
Publication year: 2023

The Intermolecular Interactions of Pyrene and its Oxides in Toluene Solution

2020-20242022Journal Article
N.J. King and A. Brown
J. Phys. Chem. A, 126, 4931–4940
Publication year: 2022

Quantum Mechanical/Molecular Mechanical Studies of Photophysical Properties of Fluorescent Proteins

2022Journal ArticleReview Article
M. Rossano-Tapia and A. Brown
WiRES: Comp. Sci., 12, e1557
Publication year: 2022

Laser control of a dark vibrational state of acetylene in the gas phase - Fourier transform pulse shaping constraints and effects of decoherence

2020-20242022Journal Article
A. Aerts, P. Kockaert, S.-P. Gorza, A. Brown, J. Vander Auwera, and N. Vaeck
J. Chem. Phys. 156, 084302
Publication year: 2022

Intramolecular Vibration Redistribution in Formic Acid and Its Deuterated Forms

2020-20242022Journal Article
A. Aerts, A. Brown, and F. Gatti
J. Chem. Phys., 157, 014306
Publication year: 2022

Influence of the Hydrogen Bonding Environment on Vibrational Coupling in the Electrical Double Layer at the Silica/Aqueous Interface,

2020-20242022Journal Article
S. Parshotam, B. Rehl, F. Busse, A. Brown, and J. M. Gibbs*
J. Phys. Chem. C, 126, 51, 21734–21744
Publication year: 2022

Degradation at the Na3SbS4/Anode Interface in an Operating All-Solid-State Sodium Battery

2020-20242022Journal Article
Geng Xie, Minh Tang, Shihong Xu, Alex Brown, and Lingzi Sang*
ACS Appl. Mater. Interfaces, in press.
Publication year: 2022

Cyan fluorescent proteins derived from mNeonGreen

2020-20242022Journal Article
L. Zarowny, D. Clavel, R. Johannson, K. Duarte, H. Depernet, J. Dupuy, H. Baker, A. Brown, A. Royant, and R.E. Campbell
PEDS, 35, 1–13
Publication year: 2022

Computational Design of Crescent Shaped Promising Nonfullerene Acceptors with 1,4-Dihydro-2,3-quinoxalinedione Core and Different Electron-withdrawing Terminal Units for Photovoltaic Applications

2020-20242022Journal Article
Labanya Bhattacharya, Alex Brown, Sagar Sharma, and Sridhar Sahu*
J. Phys. Chem. A 2022, 126, 40, 7110–7126
Publication year: 2022

Adaptive Fitting of Potential Energy Surfaces of Small to Medium-Sized Molecules in Sum-of-Product Form: Application to Vibrational Spectroscopy

2020-20242022Journal Article
A. Aerts, M. R. Schäfer, and A. Brown
J. Chem. Phys., 156, 164106
Publication year: 2022

Uncovering Halide Mixing and Octahedral Dynamics in Cs2SnX6 by Multinuclear Magnetic Resonance Spectroscopy

2020-20242021Journal Article
A. Karmakar, S. Mukhopadhyay, P.G.B. Gachod, V.A. Mora-Gomez, G.M. Bernard, A. Brown and V.K. Michaelis
Chem. Mat., 33, 15, 6078–6090
Publication year: 2021

The Thermochemical, Structural, and Spectroscopic Analyses of the Tautomers of Sulfur and Selenium Modified Emissive Nucleobases

2020-20242021Journal Article
S. Parshotam, M. Joy, M. Rossano Tapia, V.A. Mora-Gomez, and A. Brown
Can. J. Chem., 99 (4), 390-396
Publication year: 2021

Promising small molecule Pechmann dye analogue donors with low interfacial charge recombination for photovoltaic applications: A DFT study

2020-20242021Journal Article
L. Bhattacharya, G. Gogoi, S. Sharma, A. Brown, and S. Sahu
Material Today Communications, 28, 102555
Publication year: 2021

Learning Structure Activity Relationship (SAR) of the Wittig Reaction from Genetically-Encoded substrates

2020-20242022Journal Article
K. Yan, V. Triana, S.V. Kalmady , K. Aku-Dominguez, S. Memon, A. Brown, R. Greiner, R. Derda
Chem. Sci., 12, 14301
Publication year: 2021

Assessment of Local Coupled Cluster Methods for Excited States of BODIPY/Aza-BODIPY Families

2020-20242021Journal Article
M. Feldt and A. Brown
J. Comp. Chem. 42 (3), 144-155
Publication year: 2021

Vibrational states of deuterated trans- and cis-formic acid: DCOOH, HCOOD, and DCOOD

20202020-2024Journal Article
Antoine Aerts, P. Carbonnière, F. Richter, and Alex Brown
J. Chem. Phys. 152, 024305 (2020)
Publication year: 2020

Two-photon Absorption Cross-sections in Fluorescent Proteins Containing Non-canonical Chromophores Using Polarizable QM/MM

20202020-2024Journal Article
M. Rossano-Tapia, J.M.H. Olsen, Alex Brown
Frontiers of Molecular Biosciences, 7, 111.
Publication year: 2020

Photoinduced degradation of indigo carmine: insights from a computational investigation

20202020-2024Journal Article
A.H das H Filho, F.S. Candeias, S.C. da Silva, F.C. Vicentini, M.H.M.T. Assumpcao, A. Brown, and G. L. C. de Souza
Journal of Molecular Modeling, 26, 309
Publication year: 2020

Insight into the Decomposition Mechanism of Donor- Acceptor Complexes of EH2 (E = Ge and Sn) and Access to Germanium Thin Films from Solution

20202020-2024Journal Article
Jocelyn Sinclair, Guoliang Dai, Robert McDonald, Michael J. Ferguson, Alex Brown,* and Eric Rivard*
Inorganic Chemistry, 59(15):10996-11008.
Publication year: 2020

Frustrated Lewis Pair Chelation as a Vehicle for Low Temperature Semiconductor Element and Polymer Deposition

20202020-2024Journal Article
Alvaro Omaña , Rachel Green, Ryo Kobayashi, Yingjie He, Evan Antoniuk, Michael Ferguson, Yuqiao Zhou, Jonathan Veinot, Takeaki Iwamoto, Alex Brown, Eric Rivard*
Angew. Chem. Int. Ed. 2021, 60, 228–231
Publication year: 2020

Exploring ground and low-lying excited states for diquat, paraquat, and dipyridyl isomers

20202020-2024Journal Article
Rodrigo A.Mendesa, Renato G.de Freitas, AlexBrown, Gabriel L.C.de Souza
J. Photochem. & Photobiol. A: Chemistry, 402, 112817
Publication year: 2020
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