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Results: 1412

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/jp808234x
Keywords: 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

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

Monika Kobyłecka, Annapaola Migani, David Asturiol, Janusz Rak, Lluís Blancafort
Benign Decay vs. Photolysis in the Photophysics and Photochemistry of 5-Bromouracil. A Computational Study
J. Phys. Chem. A, 2009, 113, 5489-5495
DOI: 10.1021/jp811330v

Quansong Li, Annapaola Migani, Lluís Blancafort
MS-CASPT2 Assignment of the UV/Vis Absorption Spectrum of Diazoquinones Undergoing the Photoinduced Wolff Rearrangement
J. Phys. Chem. A, 2009, 113, 9413-9417
DOI: 10.1021/jp904853c

Sílvia Osuna, Josep Morera, Montserrat Cases, Keiji Morokuma, Miquel Solà
DielsAlder Reaction between Cyclopentadiene and C60: An Analysis of the Performance of the ONIOM Method for the Study of Chemical Reactivity in Fullerenes and Nanotubes
J. Phys. Chem. A, 2009, 113, 9721-9726
DOI: 10.1021/jp904294y

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

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

Lídia Garcia, Anna Pla-Quintana, Anna Roglans
Synthesis of non-proteinogenic phenylalanine derivatives by rhodium-catalyzed [2+2+2] cycloaddition reactions
Org. Biomol. Chem., 2009, 7, 5020-5027
DOI: 10.1039/b910961g

Anna Dachs, Anna Torrent, Anna Pla-Quintana, Anna Roglans, Anny Jutand
Rates and Mechanism of Rhodium-Catalyzed [2+2+2] Cycloaddition of Bisalkynes and a Monoalkyne
Organometallics, 2009, 28, 6036-6043
DOI: 10.1021/om900544u

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