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Elementary Reaction Steps That Precede or Follow a Unimolecular Reaction Step Can Obfuscate Interpretation of the Driving-Force Dependence to Its Rate Constant.
J Phys Chem A. 2024 May 16. doi: 10.1021/acs.jpca.3c08228. Online ahead of print.
J Phys Chem A. 2024.
PMID: 38752741
TURBOMOLE: Today and Tomorrow.
Franzke YJ, Holzer C, Andersen JH, Begušić T, Bruder F, Coriani S, Della Sala F, Fabiano E, Fedotov DA, Fürst S, Gillhuber S, Grotjahn R, Kaupp M, Kehry M, Krstić M, Mack F, Majumdar S, Nguyen BD, Parker SM, Pauly F, Pausch A, Perlt E, Phun GS, Rajabi A, Rappoport D, Samal B, Schrader T, Sharma M, Tapavicza E, Treß RS, Voora V, Wodyński A, Yu JM, Zerulla B, Furche F, Hättig C, Sierka M, Tew DP, Weigend F.
Franzke YJ, et al. Among authors: phun gs.
J Chem Theory Comput. 2023 Oct 24;19(20):6859-6890. doi: 10.1021/acs.jctc.3c00347. Epub 2023 Jun 29.
J Chem Theory Comput. 2023.
PMID: 37382508
Free PMC article.
Review.
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Constructing the Mechanism of Dinoflagellate Luciferin Bioluminescence Using Computation.
Phun GS, Rappoport D, Furche F, Gibson TR, Tretiak S.
Phun GS, et al.
J Phys Chem Lett. 2023 Jul 6;14(26):6001-6008. doi: 10.1021/acs.jpclett.3c01053. Epub 2023 Jun 22.
J Phys Chem Lett. 2023.
PMID: 37347959
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Quantification of Excited-State Brønsted-Lowry Acidity of Weak Photoacids Using Steady-State Photoluminescence Spectroscopy and a Driving-Force-Dependent Kinetic Theory.
Bhide R, Feltenberger CN, Phun GS, Barton G, Fishman D, Ardo S.
Bhide R, et al. Among authors: phun gs.
J Am Chem Soc. 2022 Aug 17;144(32):14477-14488. doi: 10.1021/jacs.2c00554. Epub 2022 Aug 2.
J Am Chem Soc. 2022.
PMID: 35917469
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Non-Uniform Sampling in NMR Spectroscopy and the Preservation of Spectral Knowledge in the Time and Frequency Domains.
Kaur M, Lewis CM, Chronister A, Phun GS, Mueller LJ.
Kaur M, et al. Among authors: phun gs.
J Phys Chem A. 2020 Jul 2;124(26):5474-5486. doi: 10.1021/acs.jpca.0c02930. Epub 2020 Jun 18.
J Phys Chem A. 2020.
PMID: 32496067
Free PMC article.
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