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Results: 88

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

Ramon Carbó-Dorca
Shadows’ hypercube, vector spaces, and non-linear optimization of QSPR procedures
J Math Chem, 2021, [], ASAP-
DOI: 10.1007/s10910-021-01301-y
Keywords: Molecular similarity

CarlosCastro Perelman, Ramon Carbó-Dorca
The Collatz conjecture and the quantum mechanical harmonic oscillator
J Math Chem, 2021, [], ASAP-
DOI: 10.1007/s10910-021-01296-6
Keywords: Molecular similarity

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.1c04551
Keywords: Catalysis, Enzyme design, Metalloproteins, Reaction mechanisms

Alexander Brinkmeier, KristianE. Dalle, Lorenzo D’Amore, RolandA. Schulz, Sebastian Dechert, Serhiy Demeshko, Marcel Swart, Franc Meyer
Modulation of a μ-1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions
J. Am. Chem. Soc., 2021, 143, 17751-17760
DOI: 10.1021/jacs.1c08645
Keywords: Density Functional Theory, Excited states, High-valent metal complexes, Oxidation, Spectroscopy

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