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Results: 1149

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

Lluís Blancafort, Michael A. Robb
A Valence Bond Description of the Prefulvene Extended Conical Intersection Seam of Benzene
J. Chem. Theory Comput., 2012, 8, 4922-4930
DOI: 10.1021/ct300625u

Emili Besalú, Ramon Carbó-Dorca
Stereographic Projection of Density Functions (DF) and the Holographic Electronic Density Theorem (HEDT)
J. Chem. Theory Comput., 2012, 8, 854-861
DOI: 10.1021/ct2007567

Ramon Carbó-Dorca
Quantum similarity matrices column set as holograms of DF molecular point clouds
J. Math. Chem., 2012, 50, 2339-2341
DOI: 10.1007/s10910-012-0034-6

Ramon Carbó-Dorca
Scaled Euclidian distances: a general dissimilarity index with a suitably defined geometrical foundation
J. Math. Chem., 2012, 50, 734-740
DOI: 10.1007/s10910-011-9920-6

Ramon Carbó-Dorca
Symmetrical overlap transformations of function basis sets: the LCAO MO and quantum similarity practical cases
J. Math. Chem., 2012, 50
, 741-751
DOI: 10.1007/s10910-011-9921-5

Jordi Poater, Marcel Swart and Miquel Solà
An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions
J. Mex. Chem. Soc., 2012, 56, 311 – 315
DOI: ISSN 1870-249X

Lluís Blancafort, Ffrancon Williams
Role of Hyperconjugation in the 1,2-Shift Reactivity of Bicyclo[2.1.0]pentane and Cyclopropane Radical Cations: A Computational Study
J. Phys. Chem. A, 2012, 116, 10607-10614
DOI: 10.1021/jp307532b