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Results: 1524

LLUÍS AMAT, RAMON CARBÓ-DORCA, DAVIDL. COOPER, NEILL. ALLAN, ROBERT PONEC
Structure—property relationships and momentum space quantities: Hammett σ—constants
Molecular Physics, 2009, 101, 3159-3162
DOI: 10.1080/00268970310001632499
Keywords: Molecular similarity

Samat Tussupbayev, Sergei F. Vyboishchikov
Computational Study of C−C Coupling on Diruthenium Bis(μ-vinyl) Ethylene π-Complex
Organometallics, 2009, 28, 3029-3039
DOI: 10.1021/om900196e

Alexander A. Voityuk
Stabilization of radical anion states of nucleobases in DNA
Phys. Chem. Chem. Phys., 2009, 11, 10608-10613
DOI: 10.1039/b910690a

Marc A. van Bochove, Marcel Swart, F. Matthias Bickelhaupt
Stepwise walden inversion in nucleophilic substitution at phosphorus
Phys. Chem. Chem. Phys., 2009, 11, 259-267
DOI: 10.1039/b813152j

Miquel Torrent-Sucarrat, J.M. Anglada, Josep M. Luis
Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes
Phys. Chem. Chem. Phys., 2009, 11, 6377-
DOI: 10.1039/b904736k
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Spectroscopy

Marc Escribà, Jordi Eras, Miquel Duran, Sílvia Simon, Cristina Butchosa, Gemma Villorbina, Mercè Balcells, Ramon Canela
From glycerol to chlorohydrin esters using a solvent-free system. Microwave irradiation versus conventional heating
Tetrahedron, 2009, 65, 10370-10376
DOI: 10.1016/j.tet.2009.10.048
Keywords: Ab initio theory, Computational chemistry

Josep M. Luis, Heribert Reis, Manthos Papadopoulos, Bernard Kirtman
Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: Umbrella motion in NH3
The Journal of Chemical Physics, 2009, 131, 034116-
DOI: 10.1063/1.3171615
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Robert Ponec, Ferran Feixas
Domain Averaged Fermi Hole Analysis for Open-Shell Systems
The Journal of Physical Chemistry A, 2009, 113, 5773-5779
DOI: 10.1021/jp9015245

R. Ponec, Ferran Feixas
Peculiarities of Multiple Cr−Cr Bonding. Insights from the Analysis of Domain-Averaged Fermi Holes
The Journal of Physical Chemistry A, 2009, 113, 8394-8400
DOI: 10.1021/jp903144q

Lluís Blancafort, Miquel Duran, Jordi Poater, Pedro Salvador, Sílvia Simon, Miquel Solà, Alexander A. Voityuk
Excess charge delocalization in organic and biological molecules: some theoretical notions
Theor Chem Acc, 2009, 123, 29-40
DOI: 10.1007/s00214-009-0538-8