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Results: 1514

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

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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