Results: 547
Mireia Güell, Josep M. Luis, Miquel Solà, Per E. M. Siegbahn
Theoretical study of the hydroxylation of phenolates by the Cu2O2(N,N-dimethylethylenediamine)2 2+ complex
J Biol Inorg Chem, 2009, 14, 229-242
DOI: 10.1007/s00775-008-0443-y
Mireia Güell, Josep M. Luis, Per E. M. Siegbahn, Miquel Solà
Theoretical study of the hydroxylation of phenols mediated by an end-on bound superoxocopper(II) complex
J Biol Inorg Chem, 2009, 14, 273-285
DOI: 10.1007/s00775-008-0447-7
Frank Wallrapp, Alexander A. Voityuk, Victor Guallar
Solvent Effects on Donor−Acceptor Couplings in Peptides. A Combined QM and MD Study
J. Chem. Theory Comput., 2009, 5, 3312-3320
DOI: 10.1021/ct900377j
Albert Poater, Ana Gallegos Saliner, Ramon Carbó-Dorca, Jordi Poater, Miquel Solà, Luigi Cavallo, Andrew P. Worth
Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicine
J. Comput. Chem., 2009, 30, 275-284
DOI: 10.1002/jcc.21041
O. Loboda, R. Zalesńny, A. Avramopoulos, Josep M. Luis, Bernard Kirtman, N. Tagmatarchis, H. Reis, M.G. Papadopoulos
Linear and Nonlinear Optical Properties of [60]Fullerene Derivatives
J. Phys. Chem. A, 2009, 113, 1159-1170
DOI: 10.1021/jp808234xKeywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties
Alexander A. Voityuk
Thermochemistry of Pt−Fullerene Complexes: Semiempirical Study†
J. Phys. Chem. A, 2009, 113, 11801-11808
DOI: 10.1021/jp902926s
Samat Tussupbayev, Georgii I. Nikonov, Sergei F. Vyboishchikov
Dynamics of Si−H−Si Bridges in Agostically Stabilized Silylium Ions
J. Phys. Chem. A, 2009, 113, 1199-1209
DOI: 10.1021/jp807603t
Mireia Güell, Josep M. Luis, Luís Rodríguez-Santiago, Mariona Sodupe, Miquel Solà
Structure, Bonding, and Relative Stability of the Ground and Low-Lying Electronic States of CuO
J. Phys. Chem. A, 2009, 113, 1308-1317
DOI: 10.1021/jp8031379
Alexander A. Voityuk
Can Charge Transfer in DNA Significantly Be Modulated by Varying the π Stack Conformation?
J. Phys. Chem. B, 2009, 113, 14365-14368
DOI: 10.1021/jp908603w
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