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Results: 1059

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, 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

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. Jimenez-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

Miroslaw Jablonński, Miquel Solà
Influence of Confinement on Hydrogen Bond Energy. The Case of the FHNCH Dimer
J. Phys. Chem. A, 2010, 114, 10253-10260
DOI: 10.1021/jp104968x

Marcel Swart, Mireia Güell, Josep M. Luis, Miquel Solà
Spin-State-Corrected Gaussian-Type Orbital Basis Sets
J. Phys. Chem. A, 2010, 114, 7191-7197
DOI: 10.1021/jp102712z

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