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Results: 1090

Xavi Ribas, Carlos Calle, Albert Poater, Alicia Casitas, Laura Gómez, Raül Xifra, Teodor Parella, Jordi Benet-Buchholz, Arthur Schweiger, George Mitrikas, Miquel Solà, Antoni Llobet, T. Daniel P. Stack
Facile CH Bond Cleavage via a Proton-Coupled Electron Transfer Involving a C−H···CuII Interaction
J. Am. Chem. Soc., 2010, 132, 12299-12306
DOI: 10.1021/ja101599e

Johann Bosson, Albert Poater, Luigi Cavallo, Steven P. Nolan
Mechanism of Racemization of Chiral Alcohols Mediated by 16-Electron Ruthenium Complexes
J. Am. Chem. Soc., 2010, 132, 13146-13149
DOI: 10.1021/ja104961s

J. Vicente de Julián-Ortiz, Lionello Pogliani, Emili Besalú
Two-Variable Linear Regression: Modeling with Orthogonal Least-Squares Analysis
J. Chem. Educ., 2010, 87, 994-995
DOI: 10.1021/ed100307z

Ferran Feixas, J. Oscar C. Jiménez-Halla, Eduard Matito, Jordi Poater, Miquel Solà
A Test to Evaluate the Performance of Aromaticity Descriptors in All-Metal and Semimetal Clusters. An Appraisal of Electronic and Magnetic Indicators of Aromaticity
J. Chem. Theory Comput., 2010, 6, 1118-1130
DOI: 10.1021/ct100034p

Rafael Islas, Gerardo Martínez-Guajardo, J. Oscar C. Jiménez-Halla, Miquel Solà, Gabriel Merino
Not All That Has a Negative NICS Is Aromatic: The Case of the H-Bonded Cyclic Trimer of HF
J. Chem. Theory Comput., 2010, 6, 1131-1135
DOI: 10.1021/ct100098c

A. Patrícia Bento, Miquel Solà, F. Matthias Bickelhaupt
E2 and SN2 Reactions of X + CH3CH2X (X = F, Cl); an ab Initio and DFT Benchmark Study
J. Chem. Theory Comput., 2010, 6, 1445-1445
DOI: 10.1021/ct100103m

Abril Carolina Castro, Edison Osorio, J. Oscar C. Jiménez-Halla, Eduard Matito, William Tiznado, Gabriel Merino
Scalar and Spin−Orbit Relativistic Corrections to the NICS and the Induced Magnetic Field: The case of the E
J. Chem. Theory Comput., 2010, 6, 2701-2705
DOI: 10.1021/ct100304c

Ferran Feixas, Eduard Matito, Miquel Duran, Miquel Solà, Bernard Silvi
Electron Localization Function at the Correlated Level: A Natural Orbital Formulation
J. Chem. Theory Comput., 2010, 6, 2736-2742
DOI: 10.1021/ct1003548

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm and Numerical Accuracy
J. Chem. Theory Comput., 2010, 6, 3145-3152
DOI: 10.1021/ct100454c

Manuel Sparta, Mikkel B. Hansen, Eduard Matito, Daniele Toffoli, Ove Christiansen
Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations
J. Chem. Theory Comput., 2010, 6, 3162-3175
DOI: 10.1021/ct100229f

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