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Results: 846

Heribert Reis, Josep M. Luis, Marc Garcia-Borràs, Bernard Kirtman
Computation of Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Motions. III. Arbitrary Double-Well Potentials
J. Chem. Theory Comput., 2014, 10, 236-242
DOI: 10.1021/ct400938a

Ferran Feixas, Miquel Solà, Juan M. Barroso, Jesus M. Ugalde, Eduard Matito
New Approximation to the Third-Order Density. Application to the Calculation of Correlated Multicenter Indices
J. Chem. Theory Comput., 2014, 10, 3055-3065
DOI: 10.1021/ct5002736

Israel Fernández, Miquel Solà, F. Matthias Bickelhaupt
Origin of Reactivity Trends of Noble Gas Endohedral Fullerenes Ng
J. Chem. Theory Comput., 2014, 10, 3863-3870
DOI: 10.1021/ct500444z

Albert Poater, Eva Pump, Sai Vikrama Chaitanya Vummaleti, Luigi Cavallo
The Right Computational Recipe for Olefin Metathesis with Ru-Based Catalysts: The Whole Mechanism of Ring-Closing Olefin Metathesis
J. Chem. Theory Comput., 2014, 10, 4442-4448
DOI: 10.1021/ct5003863

Alexander A. Voityuk
INDO/X: A New Semiempirical Method for Excited States of Organic and Biological Molecules
J. Chem. Theory Comput., 2014, 10, 4950-4958
DOI: 10.1021/ct500717u

Óscar Torres, Anna Roglans, Anna Pla-Quintana, Josep M. Luis, Miquel Solà
Computational insight into Wilkinson’s complex catalyzed [2 + 2 + 2] cycloaddition mechanism leading to pyridine formation
J. Organomet. Chem., 2014, 768, 15-22
DOI: 10.1016/j.jorganchem.2014.06.014

Laia Guillaumes, Pedro Salvador, Sílvia Simon
A Fuzzy-Atom Analysis of Electron Delocalization on Hydrogen Bonds
J. Phys. Chem. A, 2014, 118, 1142-1149
DOI: 10.1021/jp4119869

Laia Guillaumes, Sílvia Simon
Dealing withQuasi -Ring Formation by Two Hydrogen Bonds. Cooperativity Analysis with Delocalization Indices
J. Phys. Chem. A, 2014, 118, 9727-9733
DOI: 10.1021/jp507133n

Alexander A. Voityuk
Estimation of Electronic Coupling for Singlet Excitation Energy Transfer
J. Phys. Chem. C, 2014, 118, 1478-1483
DOI: 10.1021/jp410802d

Yevhen Horbatenko, Juan Pedro Pérez, Pedro Hernández, Marcel Swart, Miquel Solà
Reaction Mechanisms for the Formation of Mono- And Dipropylene Glycol from the Propylene Oxide Hydrolysis over ZSM-5 Zeolite
J. Phys. Chem. C, 2014, 118, 21952-21962
DOI: 10.1021/jp504432a