42 research outputs found
Concertedness and solvent effects in multiple proton transfer reactions: The formic acid dimer in solution
No full textConcertedness and solvent effects in multiple proton transfer reactions: the formic acid dimer in solution
No full textUsing an approach based on a hybrid quantum mechanical-molecular mechanical (QM-MM) strategy, the case of double proton transfer (PT) in the formic acid dimer, embedded in a cluster of polar solvent molecules was examined. The aim was to determine the influence of external constraints and solvent fluctuations on the energetic and dynamic aspects of multiple proton transfer phenomena in solution. The presence of the solvent reduced the barrier height by a factor seemingly independent of the solvent-free value. Further, it was found that the dynamics of PT events is deeply connected to the dynamics of the solvent.Fil: Kohanoff, Jorge Jose. The Abdus Salam; Italia. The Queens University of Belfast; Irlanda. The Abdus Salam. International Centre for Theoretical Physics; ItaliaFil: Koval, Sergio Fabian. The Abdus Salam. International Centre for Theoretical Physics; Italia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina. The Abdus Salam; ItaliaFil: Estrin, Dario Ariel. The Abdus Salam; Italia. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina. The Abdus Salam. International Centre for Theoretical Physics; ItaliaFil: Laria, Daniel Hector. Universidad de Buenos Aires; Argentina. Comisión Nacional de Energía Atómica; Argentina. The Abdus Salam; Italia. The Abdus Salam. International Centre for Theoretical Physics; Italia. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Abashkin, Y.. NCI-Frederick Cancer Research and Development Center; Estados Unido
(Salen)Mn-Catalyzed Epoxidation of Alkenes: A Two-Zone Process with Different Spin-State Channels as Suggested by DFT Study
No full textJacobsen’s Catalyst Interaction with Polydimethylsiloxane/Tetraethoxysilane Network and Solvent Molecules: Theoretical Design of a New Polymeric Membrane
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Density Functional Modeling of Ligand-Metal Interactions and Enzymatic Activities in Metalloenzymes
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Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations
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