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Publications
Results: 819
Manfred T. Reetz, Marc Garcia-Borràs
The Unexplored Importance of Fleeting Chiral Intermediates in Enzyme-Catalyzed Reactions
J. Am. Chem. Soc., 2021, 143, 14939-14950
DOI: 10.1021/jacs.1c04551Keywords: Catalysis, Enzyme design, Metalloproteins, Reaction mechanisms
Marc Garcia-Borràs, S.B.Jennifer Kan, RussellD. Lewis, Allison Tang, Gonzalo Jimenez-Osés, FrancesH. Arnold, K.N. Houk
Origin and Control of Chemoselectivity in Cytochromec Catalyzed Carbene Transfer into Si–H and N–H bonds
J. Am. Chem. Soc., 2021, 143, 7114-7123
DOI: 10.1021/jacs.1c02146Keywords: Catalysis, Computational chemistry, Enzyme design, Metalloproteins
Sergei F. Vyboishchikov, Alexander A. Voityuk
Solvation Free Energies for Aqueous and Nonaqueous Solutions Computed Using PM7 Atomic Charges
J. Chem. Inf. Model., 2021, 61, 4544-4553
DOI: 10.1021/acs.jcim.1c00885Keywords: Method development
Marc Montilla, Josep M. Luis, Pedro Salvador
Origin-Independent Decomposition of the Static Polarizability
J. Chem. Theory Comput., 2021, 17, 1098-1105
DOI: 10.1021/acs.jctc.0c00926Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Real-space analysis
Borys Ośmiałowski, Elizaveta F. Petrusevich, Katarzyna C. Nawrot, Bartłomiej K. Paszkiewicz, Marcin Nyk, Judyta Zielak, Beata Jȩdrzejewska, Josep M. Luis, Denis Jacquemin, Robert Zaleśny
Tailoring the nonlinear absorption of fluorescent dyes by substitution at a boron center
J. Mater. Chem. C, 2021, 9, 6225-6233
DOI: 10.1039/D1TC00062DKeywords: Ab initio theory, Computational chemistry, Excited states, Nonlinear optical properties, Spectroscopy
Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander Voityuk
Photoinduced electron transfer in mechanically interlocked suit[3]ane systems
J. Mater. Chem. C, 2021, 9, 9436-9445
DOI: 10.1039/D1TC01673CKeywords: Electron and energy transfer, Excited states, Nanocages, Photovoltaic materials, Supramolecular chemistry
Nicolas Joly, Léo Bettoni, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Phosphine-Free Ruthenium Complex-Catalyzed Synthesis of Mono- or Dialkylated Acyl Hydrazides via the Borrowing Hydrogen Strategy
J. Org. Chem., 2021, 86, 6813-6825
DOI: 10.1021/acs.joc.1c00654Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis
Ricardo Pino-Rios, Miquel Solà
The Relative Stability of Indole Isomers Is a Consequence of the Glidewell-Lloyd Rule
J. Phys. Chem. A, 2021, 125, 230–234
DOI: 10.1021/acs.jpca.0c09549
Sebastian P. Sitkiewicz, Eloy Ramos-Cordoba, Josep M. Luis, Eduard Matito
How Many Electrons Does a Molecular Electride Hold?
J. Phys. Chem. A, 2021, 125, 4819-4835
DOI: 10.1021/acs.jpca.1c02760Keywords: Ab initio theory, Chemical bonding, Density Functional Theory, Nonlinear optical properties, Real-space analysis
Korinne Liosi, Anton J. Stasyuk, Fabio Masero, Alexander A. Voityuk, Thomas Nauser, Victor Mougel, Miquel Solà, Yoko Yamakoshi
Unexpected Disparity in Photoinduced Reactions of C60 and C70 in Water with the Generation of O2 •– or1 O2
JACS Au, 2021, 10, 1601-1611
DOI: 10.1021/jacsau.1c00239Keywords: Electron and energy transfer, Excited states, Fullerenes, Photochemistry, Reaction mechanisms