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Results: 17

Michele Tomasini, Josep Duran, Sílvia Simon, LuisMiguel Azofra, Albert Poater
Towards mild conditions by predictive catalysis via sterics in the Ru-catalyzed hydrogenation of thioesters
Molecular Catalysis, 2021, 510, 111692-
DOI: 10.1016/j.mcat.2021.111692
Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis

Ouissam El Bakouri, Verònica Postils, Marc Garcia-Borràs, Miquel Duran, Josep M. Luis, Simone Calvello, Alessandro Soncini, Eduard Matito, Ferran Feixas, Miquel Solà
Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character
Chem. Eur. J., 2018, 24, 9853-9859
DOI: 10.1002/chem.201800878
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization, Real-space analysis

Jordi Poater, Miquel Duran, Miquel Solà
Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons
Front. Chem., 2018, 6, 561
DOI: 10.3389/fchem.2018.00561
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

David Hugas, Sílvia Simon, Miquel Duran, Célia FonsecakGuerra, F.Matthias Bickelhaupt
Dihydrogen Bonding: Donor-Acceptor Bonding (AH⋅⋅⋅HX) versus the H2 Molecule (AH2 X)
Chem. Eur. J., 2009, 15, 5814-5822
DOI: 10.1002/chem.200802641
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory

Marc Escribà, Jordi Eras, Miquel Duran, Sílvia Simon, Cristina Butchosa, Gemma Villorbina, Mercè Balcells, Ramon Canela
From glycerol to chlorohydrin esters using a solvent-free system. Microwave irradiation versus conventional heating
Tetrahedron, 2009, 65, 10370-10376
DOI: 10.1016/j.tet.2009.10.048
Keywords: Ab initio theory, Computational chemistry

David Hugas, Sílvia Simon, Miquel Duran
Electron Density Topological Properties Are Useful To Assess the Difference between Hydrogen and Dihydrogen Complexes
J. Phys. Chem. A, 2007, 111, 4506-4512
DOI: 10.1021/jp070080u
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory

David Hugas, Sílvia Simon, Miquel Duran
MH⋅sHX Dihydrogen Bond with M≡Li, Na and X≡F, Cl, Br: A CP-Corrected PES Calculation and an AIM Analysis
Struct Chem, 2005, 16, 257-263
DOI: 10.1007/s11224-005-4456-7
Keywords: Ab initio theory, Chemical bonding, Computational chemistry

David Hugas, Sílvia Simon, Miquel Duran
Counterpoise-corrected potential energy surfaces for dihydrogen bonded systems
Chem. Phys. Lett., 2004, 386, 373-376
10.1016/j.cplett.2004.01.083
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory

Mauricio Cafiero, Ludwik Adamowicz, Miquel Duran, Josep M. Luis
Nonadiabatic and Born–Oppenheimer calculations of the polarizabilites of LiH and LiD
Journal of Molecular Structure: THEOCHEM, 2003, 633, 113-122
DOI: 10.1016/S0166-1280(03)00266-5
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

Josep M. Luis, Miquel Duran, Bernard Kirtman
Field-induced coordinates for the determination ofdynamic vibrational nonlinear optical properties
The Journal of Chemical Physics, 2001, 115, 4473-4483
DOI: 10.1063/1.1390525
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

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