Results: 873
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
Krzysztof K. Zborowski, Miquel Solà, Jordi Poater, Leonard M. Proniewicz
Theoretical studies on aromaticity of selected hydroxypyrones. Part 3#. Chelatoaromaticity phenomenon in metalcomplexes of hydroxypyrones
J. Phys. Org. Chem., 2011, 24, 499-506
DOI: 10.1002/poc.1794
J. Oscar C. Jiménez-Halla, F. Matthias Bickelhaupt, Miquel Solà
Organomagnesium clusters: Structure, stability, and bonding in archetypal models
Journal of Organometallic Chemistry, 2011, 696, 4104-4111
DOI: 10.1016/j.jorganchem.2011.06.014
Irene Prat, Jennifer S. Mathieson, Mireia Güell, Xavi Ribas, Josep M. Luis, Leroy Cronin, Miquel Costas
Observation of Fe(V)=O using variable-temperature mass spectrometry and its enzyme-like CH and C=C oxidation reactions
Nature Chem, 2011, 3, 788-793
DOI: 10.1038/NCHEM.1132