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Results: 1526

Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander Voityuk
Photoinduced electron transfer in non-covalent complexes of C₆₀ and phosphangulene oxide derivatives
Dalton Trans., 2021, [], ASAP-
DOI: 10.1039/D1DT02034J
Keywords: Electron and energy transfer, Fullerenes, Photovoltaic materials, Photochemistry, Supramolecular chemistry

Pau Font, Xavi Ribas
Fundamental basis for implementing oxidant‐free Au(I)/Au(III) catalysis
Eur. J. Inorg. Chem., 2021, 26, 2556-2569
DOI: 10.1002/ejic.202100301
Keywords: Catalysis, Cross-coupling reactions, High-valent metal complexes, Organometallics

Julia Wessel, Giovanna Petrillo, Miquel Estevez-Gay, Sandra Bosch, Margarita Seeger, Willem P. Dijkman, Javier Iglesias-Fernández, Aurelio Hidalgo, Isabel Uson, Sílvia Osuna, Anett Schallmey
Insights into the molecular determinants of thermal stability in halohydrin dehalogenase HheD2
FEBS J, 2021, 288, 4683-4701
DOI: 10.1111/febs.15777
Keywords: Catalysis, Computational chemistry, Enzyme design

Martí Gimferrer, Sergi Danés, Diego M. Andrada, Pedro Salvador
Unveiling the Electronic Structure of the Bi(+1)/Bi(+3) Redox Couple on NCN and NNN Pincer Complexes
Inorg. Chem., 2021, 60, 17657-17668
DOI: 10.1021/acs.inorgchem.1c02252
Keywords: Chemical bonding, Electron delocalization, Predictive Chemistry, Real-space analysis

Jens Popp, Tobias Riggenmann, Daniel Schröder, Torsten Ampßler, Pedro Salvador, Peter Klüfers
Bent and Linear {CoNO}⁸ Entities: Structure and Bonding in a Prototypic Class of Nitrosyls
Inorg. Chem., 2021, [], ASAP-
DOI: 10.1021/acs.inorgchem.1c00998
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry

Ferran Comas, Jèssica Latorre, Francisco Ortega, María Arnoriaga Rodríguez, Aina Lluch, Mònica Sabater, Ferran Rius, Xavier Ribas, Miquel Costas, Wifredo Ricart, Albert Lecube, JoséManuel Fernández-Real, JoséMaría Moreno-Navarrete
Morbidly obese subjects show increased serum sulfide in proportion to fat mass
Int J Obes, 2021, 45, 415–426
DOI: 10.1038/s41366-020-00696-z
Keywords: Method development

Pedro Salvador, István Mayer
A basis set superposition error‐free second‐order perturbation theory from Hermitian chemical Hamiltonian approachself‐consistent field canonic orbitals
Int J Quantum Chem, 2021, [], ASAP-
DOI: 10.1002/qua.26777
Keywords: Ab initio theory, Chemical bonding

Sergei F. Vyboishchikov, Alexander A. Voityuk
Fast non‐iterative calculation of solvation energies for water and non‐aqueous solvents
J Comput Chem, 2021, 42, 1184-1194
DOI: 10.1002/jcc.26531
Keywords: Method development

Ramon Carbó-Dorca
Enfolding N-dimensional Euclidean spaces with N-dimensional spheres as a framework to define the structure of time foam
J Math Chem, 2021, 59, 1450-1455
DOI: 10.1007/s10910-021-01251-5
Keywords: Molecular similarity

Ramon Carbó-Dorca, Tanmoy Chakraborty
Extended Minkowski spaces, zero norms, and Minkowski hypersurfaces
J Math Chem, 2021, 59, 1875-1879
DOI: 10.1007/s10910-021-01266-y
Keywords: Molecular similarity