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Results: 1149

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

Emili Besalú
From Periodic Properties to a Periodic Table Arrangement
J. Chem. Educ., 2013, 90, 1009-1013
DOI: 10.1021/ed3004534

Eloy Ramos-Cordoba, Pedro Salvador, István Mayer
The atomic orbitals of the topological atom
J. Chem. Phys., 2013, 138, 214107
DOI: 10.1063/1.4807775

Sergi Ruiz-Barragan, Michael A. Robb, Lluís Blancafort
Conical Intersection Optimization Based on a Double NewtonRaphson Algorithm Using Composed Steps
J. Chem. Theory Comput., 2013, 9, 1433-1442
DOI: 10.1021/ct301059t

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

Alexandra T. P. Carvalho, Ana F. S. Teixeira, Maria J. Ramos
Parameters for molecular dynamics simulations of iron-sulfur proteins
J. Comput. Chem., 2013, 34, 1540-1548
DOI: 10.1002/jcc.23287

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

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