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Results: 1265

Ramon Carbó-Dorca, Emili Besalú
On the nature of atomic shell approximation (ASA) electrostatic molecular potentials (EMP)
J. Math. Chem., 2011, 50, 981-988
DOI: 10.1007/s10910-011-9945-x

Halina Szatyłowicz, Tadeusz M. Krygowski, Marcin Palusiak, Jordi Poater, Miquel Solà
Routes of -Electron Delocalization in 4-Substituted-1,2-benzoquinones
J. Org. Chem., 2011, 76, 550-556
DOI: 10.1021/jo102065e

Majid El-Hamdi, William Tiznado, Jordi Poater, Miquel Solà
An Analysis of the Isomerization Energies of 1,2-/1,3-Diazacyclobutadiene, Pyrazole/Imidazole, and Pyridazine/Pyrimidine with the Turn-Upside-Down Approach
J. Org. Chem., 2011, 76, 8913-8921
DOI: 10.1021/jo201639k

Bartlmiej Skwara, Robert W. Góra, Robert Zaleśny, Paweł Lipkowski, Wojciech Bartkowiak, Heribert Reis, Manthos G. Papadopoulos, Josep M. Luis, Bernard Kirtman
Electronic Structure, Bonding, Spectra, and Linear and Nonlinear Electric Properties of Ti@C28
J. Phys. Chem. A, 2011, 115, 10370-10381
DOI: 10.1021/jp206331n

Lluís Armangué, Miquel Solà, Marcel Swart
Nuclear Shieldings with the SSB-D Functional
J. Phys. Chem. A, 2011, 115, 1250-1256
DOI: 10.1021/jp108327c

Albert Rimola, Jorge Alí-Torres, Cristina Rodríguez-Rodríguez, Jordi Poater, Eduard Matito, Miquel Solà, Mariona Sodupe
Ab Initio Design of Chelating Ligands Relevant to Alzheimers Disease: Influence of Metalloaromaticity
J. Phys. Chem. A, 2011, 115, 12659-12666
DOI: 10.1021/jp203465h

Ferran Feixas, Eduard Matito, Jordi Poater, Miquel Solà
Understanding Conjugation and Hyperconjugation from Electronic Delocalization Measures
J. Phys. Chem. A, 2011, 115, 13104-13113
DOI: 10.1021/jp205152n

Sílvia Osuna, Marcel Swart, Miquel Solà
Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes
J. Phys. Chem. A, 2011, 115, 3491-3496
DOI: 10.1021/jp1091575

Carles Curutchet, Jordi Poater, Miquel Solà, José Elguero
Analysis of the Effects of N-Substituents on Some Aspects of the Aromaticity of Imidazoles and Pyrazoles
J. Phys. Chem. A, 2011, 115, 8571-8577
DOI: 10.1021/jp204263p

Alexander A. Voityuk
Long-Range Electron Transfer in Biomolecules. Tunneling or Hopping?
J. Phys. Chem. B, 2011, 115, 12202-12207
DOI: 10.1021/jp2054876

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