Publications

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Results: 779

Lydia Vaquer, Albert Poater, Jonathan De Tovar, Jordi García-Antón, Miquel Solà, Antoni Llobet, Xavier Sala
Ruthenium Complexes with Chiral Bis-Pinene Ligands: an Array of Subtle Structural Diversity
Inorg. Chem., 2013, 52, 4985-4992
DOI: 10.1021/ic302678b

Syud M. Ahmed, Albert Poater, M. Ian Childers, Peter C. B. Widger, Anne M. LaPointe, Emil B. Lobkovsky, Geoffrey W. Coates, Luigi Cavallo
Enantioselective Polymerization of Epoxides Using Biaryl-Linked Bimetallic Cobalt Catalysts: A Mechanistic Study
J. Am. Chem. Soc., 2013, 135, 18901-18911
DOI: 10.1021/ja409521z

Julie Broggi, Václav Jurčík, Olivier Songis, Albert Poater, Luigi Cavallo, Alexandra M. Z. Slawin, Catherine S. J. Cazin
The Isolation of [Pd{OC(O)H}(H)(NHC)(PR3 )] (NHC = N-Heterocyclic Carbene) and Its Role in Alkene and Alkyne Reductions Using Formic Acid
J. Am. Chem. Soc., 2013, 135, 4588-4591
DOI: 10.1021/ja311087c

César A. Urbina-Blanco, Albert Poater, Tomas Lebl, Simone Manzini, Alexandra M. Z. Slawin, Luigi Cavallo, Steven P. Nolan
The Activation Mechanism of Ru-Indenylidene Complexes in Olefin Metathesis
J. Am. Chem. Soc., 2013, 135, 7073-7079
DOI: 10.1021/ja402700p

Robert Zaleśny, Robert W. Góra, Justyna Kozłowska, Josep M. Luis, Hans Ågren, Wojciech Bartkowiak
Resonant and Nonresonant Hyperpolarizabilities of Spatially Confined Molecules: A Case Study of Cyanoacetylene
J. Chem. Theory Comput., 2013, 9, 3463-3472
DOI: 10.1021/ct400410m

Marc Garcia-Borràs, Miquel Solà, David Lauvergnat, Heribert Reis, Josep M. Luis, Bernard Kirtman
A Full Dimensionality Approach to Evaluate the Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Tunneling Motions
J. Chem. Theory Comput., 2013, 9, 520-532
DOI: 10.1021/ct300805p

Aggelos Avramopoulos, Heribert Reis, Josep M. Luis, Manthos G. Papadopoulos
On the vibrational linear and nonlinear optical properties of compounds involving noble gas atoms: HXeOXeH, HXeOXeF, and FXeOXeF
J. Comput. Chem., 2013, 34, 1446-1455
DOI: 10.1002/jcc.23280

Ireneusz W. Bulik, Robert Zaleśny, Wojciech Bartkowiak, Josep M. Luis, Bernard Kirtman, Gustavo E. Scuseria, Aggelos Avramopoulos, Heribert Reis, Manthos G. Papadopoulos
Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities
J. Comput. Chem., 2013, 34, 1775-1784
DOI: 10.1002/jcc.23316

Erik Díaz-Cervantes, Jordi Poater, Juvencio Robles, Marcel Swart, Miquel Solà
Unraveling the origin of the relative stabilities of group 14 M 2N2 2+ (M, N = C, Si, Ge, Sn, and Pb) isomer clusters
J. Phys. Chem. A, 2013, 117, 10462-10469
DOI: 10.1021/jp406071d

Sudip Pan, Miquel Solà, Pratim K. Chattaraj
On the Validity of the Maximum Hardness Principle and the Minimum Electrophilicity Principle during Chemical Reactions
J. Phys. Chem. A, 2013, 117, 1843-1852
DOI: 10.1021/jp312750n

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