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Results: 1422

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

Manuel Sparta, Mikkel B. Hansen, Eduard Matito, Daniele Toffoli, Ove Christiansen
Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations
J. Chem. Theory Comput., 2010, 6, 3162-3175
DOI: 10.1021/ct100229f

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

Kristian Sneskov, Eduard Matito, Jacob Kongsted, Ove Christiansen
Approximate Inclusion of Triple Excitations in Combined Coupled Cluster/Molecular Mechanics: Calculations of Electronic Excitation Energies in Solution for Acrolein, Water, Formamide, and
J. Chem. Theory Comput., 2010, 6, 839-850
DOI: 10.1021/ct900641w

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

Joaquim Chaves, J. M. Barroso, Emili Besalú
An iterative perturbation theory with a Hamiltonian modifier
J. Math. Chem., 2010, 49, 666-686
DOI: 10.1007/s10910-010-9762-7

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

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