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Results: 1752

Alexander A. Voityuk, Khatcharin Siriwong, Yuri A. Berlin
Effects of various halogen anions and cations of alkali metals on energetics of excess charge recombination in stilbene donor–acceptor capped DNA hairpins
Phys. Chem. Chem. Phys., 2011, 13, 16028-16032
DOI: 10.1039/c1cp21056d

Pedro Salvador, I-Hsien (Midas) Tsai, J. J. Dannenberg
J-coupling constants for a trialanine peptide as a function of dihedral angles calculated by density functional theory over the full Ramachandran space
Phys. Chem. Chem. Phys., 2011, 13, 17484-17493
DOI: 10.1039/c1cp20520j

Jordi Poater, Ferran Feixas, F. Matthias Bickelhaupt, Miquel Solà
All-metal aromatic clusters M42 (M = B, Al, and Ga). Are -electrons distortive or not?
Phys. Chem. Chem. Phys., 2011, 13, 20673-20681
DOI: 10.1039/c1cp22759a

Ferran Feixas, Jelle Vandenbussche, Patrick Bultinck, Eduard Matito, Miquel Solà
Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds
Phys. Chem. Chem. Phys., 2011, 13, 20690-20703
DOI: 10.1039/c1cp22239b

Sílvia Osuna, Marcel Swart, Miquel Solà
The reactivity of endohedral fullerenes. What can be learnt from computational studies?
Phys. Chem. Chem. Phys., 2011, 13, 3585-3603
DOI: 10.1039/c0cp01594f

Patrick Bultinck, Dorien Clarisse, Paul W. Ayers, Ramon Carbo-Dorca
The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character
Phys. Chem. Chem. Phys., 2011, 13, 6110-
DOI: 10.1039/C0CP02268C
OpenAccess: –
Keywords: Molecular similarity

Albert Poater, Francesco Ragone, Manel Garrido, Sònia Pérez, Manel Poch, Andrea Correa, Luigi Cavallo
Deactivation of Ru-benzylidene Grubbs catalysts active in olefin metathesis
Procedia Computer Science, 2011, 4, 1222-1229
DOI: 10.1016/j.procs.2011.04.131

Ramon Carbó-Dorca, Emili Besalú
Construction of coherent nano quantitative structure–properties relationships (nano-QSPR) models and catastrophe theory
SAR and QSAR in Environmental Research, 2011, 22, 661-665
DOI: 10.1080/1062936X.2011.623319

Bruno Teixeira-Dias, David Zanuy, Jordi Poater, Miquel Solà, Francesc Estrany, Luis J. del Valle, Carlos Alemán
Binding of 6-mer single-stranded homo-nucleotides to poly(3,4-ethylenedioxythiophene): specific hydrogen bonds with guanine
Soft Matter, 2011, 7, 9922-9932
DOI: 10.1039/c1sm05856h

Giovanni Penna, Sara Furlan, Miquel Solà
Measuring electron sharing between atoms in first-principle simulations
Theor Chem Acc, 2011, 130, 27-36
DOI: 10.1007/s00214-011-0955-3