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Results: 1149

Ferran Feixas, Eduard Matito, Miquel Duran, Miquel Solà, Bernard Silvi
Electron Localization Function at the Correlated Level: A Natural Orbital Formulation
J. Chem. Theory Comput., 2010, 6, 2736-2742
DOI: 10.1021/ct1003548

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm and Numerical Accuracy
J. Chem. Theory Comput., 2010, 6, 3145-3152
DOI: 10.1021/ct100454c

Frank H. Wallrapp, Alexander A. Voityuk, Victor Guallar
Temperature Effects on Donor−Acceptor Couplings in Peptides. A Combined Quantum Mechanics and Molecular Dynamics Study
J. Chem. Theory Comput., 2010, 6, 3241-3248
DOI: 10.1021/ct100363e

Mikael P. Johansson, Marcel Swart
Magnetizabilities at Self-Interaction-Corrected Density Functional Theory Level
J. Chem. Theory Comput., 2010, 6, 3302-3311
DOI: 10.1021/ct100235b

Ramon Carbó-Dorca, Luz Dary Mercado
Commentaries on quantum similarity (1): Density gradient quantum similarity
J. Comput. Chem., 2010, 31, 2195-2212
DOI: 10.1002/jcc.21510
Keywords: Molecular similarity

Ramon Carbó-Dorca, Emili Besalú
Communications on quantum similarity (2): A geometric discussion on holographic electron density theorem and confined quantum similarity measures
J. Comput. Chem., 2010, 31, 2452–2462
DOI: 10.1002/jcc.21537

Ramon Carbó-Dorca, Emili Besalú
Mathematical aspects of the LCAO MO first order density function (4): a discussion on the connection of Taylor series expansion of electronic density (TSED) function with the holographic electron density theorem (HEDT) and the Hohenberg-Kohn theorem (HKT)
J. Math. Chem., 2010, 49, 836-842
DOI: 10.1007/s10910-010-9780-5

Ramon Carbó-Dorca, Emili Besalú
A Gaussian holographic theorem and the projection of electronic density functions into the surface of a sphere
J. Math. Chem., 2010, 48, 914-924
DOI: 10.1007/s10910-010-9717-z

Diego M. Andrada, J. Oscar C. Jiménez-Halla, Miquel Solà
Mechanism of the Aminolysis of Fischer Alkoxy and Thiocarbene Complexes: A DFT Study
J. Org. Chem., 2010, 75, 5821-5836
DOI: 10.1021/jo100738x

Jordi Poater, Jordi Casanovas, Miquel Solà, Carlos Alemán
Examining the Planarity of Poly(3,4-ethylenedioxythiophene): Consideration of Self-Rigidification, Electronic, and Geometric Effects
J. Phys. Chem. A, 2010, 114, 1023-1028
DOI: 10.1021/jp908764s

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