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Results: 1856

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

Eloy Ramos-Cordoba, Pedro Salvador
Characterization and Quantification of Polyradical Character
J. Chem. Theory Comput., 2014, 10, 634-641
DOI: 10.1021/ct401009p

Natalie Gorczak, Marcel Swart, Ferdinand C. Grozema
Energetics of charges in organic semiconductors and at organic donor–acceptor interfaces
J. Mater. Chem. C, 2014, 2, 3467-3475
DOI: 10.1039/c3tc32475c

Ramon Carbó-Dorca
Multimolecular polyhedra and QSPR
J. Math. Chem., 2014, 52, 1848-1856
DOI: 10.1007/s10910-014-0351-z

Ramon Carbó-Dorca, Emili Besalú
A postulate involving quantum mechanical momentum in position space, density function expression of the kinetic energy and Heisenberg’s uncertainty relation
J. Math. Chem., 2014, 52, 1949-1967
DOI: 10.1007/s10910-014-0358-5

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