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Role of Core Electrons in Quantum Dynamics Using TDDFT.
Foglia NO, Morzan UN, Estrin DA, Scherlis DA, Gonzalez Lebrero MC. Foglia NO, et al. Among authors: morzan un. J Chem Theory Comput. 2017 Jan 10;13(1):77-85. doi: 10.1021/acs.jctc.6b00771. Epub 2016 Dec 13. J Chem Theory Comput. 2017. PMID: 27957843
Spectroscopy in Complex Environments from QM-MM Simulations.
Morzan UN, Alonso de Armiño DJ, Foglia NO, Ramírez F, González Lebrero MC, Scherlis DA, Estrin DA. Morzan UN, et al. Chem Rev. 2018 Apr 11;118(7):4071-4113. doi: 10.1021/acs.chemrev.8b00026. Epub 2018 Mar 21. Chem Rev. 2018. PMID: 29561145
Water Self-Dissociation is Insensitive to Nanoscale Environments.
Di Pino S, Perez Sirkin YA, Morzan UN, Sánchez VM, Hassanali A, Scherlis DA. Di Pino S, et al. Among authors: morzan un. Angew Chem Int Ed Engl. 2023 Aug 21;62(34):e202306526. doi: 10.1002/anie.202306526. Epub 2023 Jul 12. Angew Chem Int Ed Engl. 2023. PMID: 37379226
Short hydrogen bonds enhance nonaromatic protein-related fluorescence.
Stephens AD, Qaisrani MN, Ruggiero MT, Díaz Mirón G, Morzan UN, González Lebrero MC, Jones STE, Poli E, Bond AD, Woodhams PJ, Kleist EM, Grisanti L, Gebauer R, Zeitler JA, Credgington D, Hassanali A, Kaminski Schierle GS. Stephens AD, et al. Among authors: morzan un. Proc Natl Acad Sci U S A. 2021 May 25;118(21):e2020389118. doi: 10.1073/pnas.2020389118. Proc Natl Acad Sci U S A. 2021. PMID: 34001606 Free PMC article.
24 results