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Results: 1856

Ramon Carbó-Dorca, Emili Besalú
Shells, point cloud huts, generalized scalar products, cosines and similarity tensor representations in vector semispaces
J Math Chem, 2012, 50, 210-219
DOI: 10.1007/s10910-011-9906-4
OpenAccess: –
Keywords: Molecular similarity

Ramon Carbó-Dorca, Emili Besalú
On the nature of atomic shell approximation (ASA) electrostatic molecular potentials (EMP)
J Math Chem, 2012, 50, 981-988
DOI: 10.1007/s10910-011-9945-x
OpenAccess: –
Keywords: Molecular similarity

Georgii I. Nikonov, Sergei F. Vyboishchikov, Oleg G. Shirobokov
Facile Activation of H–H and Si–H Bonds by Boranes
J. Am. Chem. Soc., 2012, 134, 5488-5491
DOI: 10.1021/ja300365s

Miquel Torrent-Sucarrat, Josep M. Anglada, Josep M. Luis
Evaluation of the nonlinear optical properties for an expanded porphyrin Hückel-Möbius aromaticity switch
J. Chem. Phys., 2012, 137, 184306
DOI: 10.1063/1.4765667

Jerzy Cioslowski, Krzysztof Strasburger, Eduard Matito
The three-electron harmonium atom: The lowest-energy doublet and quadruplet states
J. Chem. Phys., 2012, 136, 194112
DOI: 10.1063/1.4717461

Jonas L. Hansen, Jens H. Nielsen, Christian Bruun Madsen, Anders Thyboe Lindhardt, Mikael P. Johansson, Troels Skrydstrup, Lars Bojer Madsen, Henrik Stapelfeldt
Control and femtosecond time-resolved imaging of torsion in a chiral molecule
J. Chem. Phys., 2012, 136, 204310
DOI: 10.1063/1.4719816

Eloy Ramos-Cordoba, Eduard Matito, István Mayer, Pedro Salvador
Toward a Unique Definition of the Local Spin
J. Chem. Theory Comput., 2012, 8, 1270-1279
DOI: 10.1021/ct300050c

Marc Garcia-Borràs, Adrian Romero-Rivera, Sílvia Osuna, Josep M. Luis, Marcel Swart, Miquel Solà
The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes
J. Chem. Theory Comput., 2012, 8, 1671-1683
DOI: 10.1021/ct300044x

Xabier Lopez, Fernando Ruipérez, Mario Piris, Jon M. Matxain, Eduard Matito, Jesus M. Ugalde
Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C–C and O–O Homolytic Bond Cleavage in Selected Molecules
J. Chem. Theory Comput., 2012, 8, 2646-2652
DOI: 10.1021/ct300414t

Marc Garcia-Borràs, Miquel Solà, Josep M. Luis, Bernard Kirtman
Electronic and Vibrational Nonlinear Optical Properties of Five Representative Electrides
J. Chem. Theory Comput., 2012, 8, 2688-2697
DOI: 10.1021/ct300433q