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Results: 819

Rafael Islas, Gerardo Martínez-Guajardo, J. Oscar C. Jiménez-Halla, Miquel Solà, Gabriel Merino
Not All That Has a Negative NICS Is Aromatic: The Case of the H-Bonded Cyclic Trimer of HF
J. Chem. Theory Comput., 2010, 6, 1131-1135
DOI: 10.1021/ct100098c

A. Patrícia Bento, Miquel Solà, F. Matthias Bickelhaupt
E2 and SN2 Reactions of X− + CH3CH2X (X = F, Cl); an ab Initio and DFT Benchmark Study
J. Chem. Theory Comput., 2010, 6, 1445-1445
DOI: 10.1021/ct100103m

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

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

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
OpenAccess: –
Keywords: Spin states

Alexander A. Voityuk
Triplet Excitation Energy Transfer through Fluorene π Stack
J. Phys. Chem. C, 2010, 114, 20236-20239
DOI: 10.1021/jp108407s

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