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Publications
Results: 1729
Ramon Carbó-Dorca
Role of the structure of Boolean hypercubes when used as vectors in natural (Boolean) vector semispaces
J Math Chem, 2019, 57, 697-700
DOI: 10.1007/s10910-018-00997-9Keywords: Molecular similarity
Olesya Semivrazhskaya, Adrian Romero-Rivera, Safwan Aroua, Sergey I. Troyanov, Marc Garcia-Borràs, Steven Stevenson, Sílvia Osuna, Yoko Yamakoshi
Structures of Gd3 N@C80 Prato Bis-Adducts: Crystal Structure, Thermal Isomerization, and Computational Study
J. Am. Chem. Soc., 2019, 141, 10988-10993
DOI: 10.1021/jacs.9b05603Keywords: Cycloaddition, Density Functional Theory, Fullerenes
Miguel A. Maria-Solano, Javier Iglesias-Fernández, Sílvia Osuna
Deciphering the Allosterically Driven Conformational Ensemble in Tryptophan Synthase Evolution
J. Am. Chem. Soc., 2019, 141, 13049-13056
DOI: 10.1021/jacs.9b03646Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions
Valeria Dantignana, Joan Serrano-Plana, Apparao Draksharapu, Carla Magallón, Saikat Banerjee, Ruixi Fan, Ilaria Gamba, Yisong Guo, Lawrence Que, Miquel Costas, Anna Company
Spectroscopic and reactivity comparisons between nonheme oxoiron(IV) and oxoiron(V) species bearing the same ancillary ligand
J. Am. Chem. Soc., 2019, 141, 15078-15091
DOI: 10.1021/jacs.9b05758Keywords: Catalysis, High-valent metal complexes, Oxidation, Spectroscopy
Youzhi Xu, Sebastian Gsänger, Martin B. Minameyer, Inhar Imaz, Daniel Maspoch, Oleksandr Shyshov, Fabian Schwer, Xavi Ribas, Thomas Drewello, Bernd Meyer, Max von Delius
Highly Strained, Radially π-Conjugated Porphyrinylene Nanohoops
J. Am. Chem. Soc., 2019, 141, 18500-18507
DOI: 10.1021/jacs.9b08584Keywords: Aromaticity, Confined space, Fullerenes, Nanocages, Supramolecular chemistry
Jesús Antonio Luque-Urrutia, Miquel Solà, David Milstein, Albert Poater
Mechanism of the Manganese-Pincer-Catalyzed Acceptorless Dehydrogenative Coupling of Nitriles and Alcohols
J. Am. Chem. Soc., 2019, 141, 2398-2403
DOI: 10.1021/jacs.8b11308Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis
Zoel Codolà, Ilaria Gamba, Ferran Acuña-Parés, Carla Casadevall, Martin Clémancey, Jean-Marc Latour, Josep M. Luis, Julio Lloret-Fillol, Miquel Costas
Design of Iron Coordination Complexes as Highly Active Homogenous Water Oxidation Catalysts by Deuteration of Oxidation-Sensitive Sites
J. Am. Chem. Soc., 2019, 141, 323-333
DOI: 10.1021/jacs.8b10211Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Oxidation
Thibault Terencio, Erik Andris, Ilaria Gamba, Martin Srnec, Miquel Costas, Jana Roithová
Chemoselectivity in the Oxidation of Cycloalkenes with a Non-Heme Iron(IV)-Oxo-Chloride Complex: Epoxidation vs. Hydroxylation Selectivity
J. Am. Soc. Mass Spectrom., 2019, 30, 1923-1933
DOI: 10.1007/s13361-019-02251-1Keywords: High-valent metal complexes, Oxidation, Reaction mechanisms, Spectroscopy
Stepan Stepanovic, Matija Zlatar, Marcel Swart, Maja Gruden
The Irony of Manganocene – An Interplay Between the Jahn-Teller Effect and Close Lying Electronic and Spin States
J. Chem. Inf. Model., 2019, 59, 1806-1810
DOI: 10.1021/acs.jcim.8b00870Keywords: Chemical bonding, Computational chemistry, Supramolecular chemistry, Spin states
Robert Zaleśny, Miroslav Medved’, Sebastian P. Sitkiewicz, Eduard Matito, Josep M. Luis
Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes
J. Chem. Theory Comput., 2019, 15, 3570-3579
DOI: 10.1021/acs.jctc.9b00139Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy