Publications

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Z-Retentive Enantioselective Rh-Catalyzed Hydroarylation of E,Z-Dienes

2025-20292026Journal Article
W. McNutt, H. Kozhummal, A. Al-Mashqbeh, A. Brown, R.J. Lundgren
Angew. Chemie., in press
Publication year: 2026

When the Environment Matters Most: Polarizable-Embedding QM/MM for Multi-Photon Absorption in Red Fluorescent Proteins

2025-20292026Journal Article
I.A. Elayan and A. Brown
Phys. Chem. Chem. Phys., 28 (34): 20707–20718
Publication year: 2026

Synthetic Approach for Polymethine Modified Trimethine Cyanines Gives Access to Viscosity Sensitive Probes

2025-20292026Journal Article
. M. Kodisana, I.A. Elayan, M. Tolmos, H. Arman, A. Brown, S.M. Usama
Journal of Organic Chemistry 91 (16): 5502–5511.
Publication year: 2026

High-harmonic spectroscopy of mobility edges in one-dimensional quasicrystals

2025-20292026Journal Article
H. K. Avetissian, B. R. Avchyan, A. Brown, and G. F. Mkrtchian
New J. Phys., 27 124101
Publication year: 2026

Cobalt/Photoredox-Catalyzed, Phosphine-Mediated Carbon Isotope Exchange of Unactivated Alkyl Carboxylic Acids

2025-20292026Journal Article
M.G. J. Doyle, X. Zhao, F. Song, R. Salter, I.A. Elayan, A. Brown, R. J. Lundgren
ACS Catal. 16 (8): 7327–7334.
Publication year: 2026

An unsymmetric diboryne and its reactivity towards carbon monoxide

2025-20292026Journal Article
M. Bakhtiari, M. Tang, T. Kunz, B.L. Frenette, M.J. Ferguson, A. Brown, and E. Rivard
Chem. Commun. 62 (65): 16212–16216.
Publication year: 2026

Two-Photon Absorption of BODIPY, BIDIPY, GADIPY, and SBDIPY

20252025-2029Journal Article
I.A. Elayan, M. Zhou, and A. Brown
Phys. Chem. Chem. Phys., 27, 3873-3884.
Publication year: 2025

Tuning Maps for Two-Photon Absorption Cross Sections of Canonical and Noncanonical Fluorescent Protein Chromophores

20252025-2029Journal Article
Ryan Johannson, Ismael A. Elayan, Ian D. LeBlanc, and Alex Brown*
J. Phys. Chem. A, 129, 33, 7653–7660.
Publication year: 2025

Influence of Electron-Donating and Electron-Withdrawing Groups on One- and Two-Photon Absorption Properties on Modified Adenine and Guanine Nucleobases

20252025-2029Journal Article
I.A. Elayan and A. Brown
J. Phys. Chem. A 129, 46, 10704–10716
Publication year: 2025

Exploring the Potential of Verdazyl-Based Radicals for High-Field Dynamic Nuclear Polarization NMR

20252025-2029Journal Article
J.A. Meckes, Z.W. Schroeder, D. Sarkar, R.W. Hooper, C.E. Faraday-Smith, A. Brown, R.R. Tykwinski, and V.K. Michaelis
J. Am. Chem. Soc., 147(9):7293-7304
Publication year: 2025

Evaluating the Tamm–Dancoff Approximation for Two-Photon Absorption Properties

20252025-2029Journal Article
Ismael A. Elayan, Ryan Johannson, and Alex Brown*
J. Chem. Theory Comput. 21, 12, 6084–6095
Publication year: 2025

Electrochemical deutero-(di)carboxylations for the preparation of deuterium-labeled medicinal building blocks

20252025-2029Journal Article
S. Mondal, Sahil, A. Brown, and M.W. Meanwell
Nat. Commun. 16, 9847
Publication year: 2025

cQTP25: A New Exchange-Correlation Functional for Core-Electron Ionization Energy

20252025-2029Journal Article
R.A. Mendes, N.J. King, A. Brown, R.J. Bartlett, and M. Klobukowski
J. Chem. Phys. 163, 184107 (2025)
Publication year: 2025

Beyond TD-DFT: Assessing the Bethe–Salpeter Equation within the GW Approximation for Absorption Properties

20252025-2029Journal Article
A. Henderson, I.A. Elayan, and A. Brown
J. Phys. Chem. Lett. 16, 12137–12145
Publication year: 2025

An Efficient Workflow for Generation of Conformational Ensembles of Density Functional Theory Quality: Dimers of Polycyclic (Hetero-)Aromatics

20252025-2029Journal Article
J.J. Ortlieb, N.J. King, and A. Brown*
Phys. Chem. Chem. Phys. 27, 20421-20432
Publication year: 2025

Non-Degenerate Two-Photon Absorption of Fluorescent Protein Chromophores

2020-20242024Journal Article
I.A. Elayan and A Brown*
J. Phys. Chem. A 128, 36, 7511–7523
Publication year: 2024

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

An Investigation into Transition States of Cyclic Tetra-Atomic Silicon and Germanium Interstellar Dust Compounds: SixC4-x, GexC4-x and GexSi4−x x ∈ {1, 2, 3})

2020-20242024Journal Article
A. Mackenzie Flowers, Alex Brown* and M. Klobukowski*
Phys. Chem. Chem. Phys., ,26, 20663-20671
Publication year: 2024

An enantioselective and modular platform for C4ʹ-modified nucleoside analogue synthesis enabled by intramolecular trans-acetalizations

2020-20242024Journal Article
T Nuligonda, G Kumar, JW Wang, D Rajapaksha, IA Elayan, R Demir, NJ Meanwell, SF Wang, LK Mahal, A Brown, MW Meanwell*
Nat. Comm. 15, 7080.
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, 45 (29), 2431-2445.
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
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