Unexpected Mechanistic Variants in the Thermal Gas-Phase Activation of Methane
Schwarz, Helmut, González-Navarrete, Patricio, Li, Jilai, Schlangen, Maria, Sun, Xiaoyan, Weiske, Thomas, Zhou, Shaodong
Published in Organometallics (09.01.2017)
Published in Organometallics (09.01.2017)
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Journal Article
Unraveling reaction mechanisms by means of Quantum Chemical Topology Analysis
Andrés, Juan, González-Navarrete, Patricio, Safont, Vicent Sixte
Published in International journal of quantum chemistry (05.10.2014)
Published in International journal of quantum chemistry (05.10.2014)
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Journal Article
Following the Molecular Mechanism for the NH3 + LiH → LiNH2 + H2 Chemical Reaction: A Study Based on the Joint Use of the Quantum Theory of Atoms in Molecules (QTAIM) and Noncovalent Interaction (NCI) Index
Andrés, Juan, Berski, Slawomir, Contreras-García, Julia, González-Navarrete, Patricio
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (06.03.2014)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (06.03.2014)
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Journal Article
On the Role of the Electronic Structure of the Heteronuclear Oxide Cluster [Ga2Mg2O5].+ in the Thermal Activation of Methane and Ethane: An Unusual Doping Effect
Li, Jilai, Wu, Xiao-Nan, Schlangen, Maria, Zhou, Shaodong, González-Navarrete, Patricio, Tang, Shiya, Schwarz, Helmut
Published in Angewandte Chemie (International ed.) (20.04.2015)
Published in Angewandte Chemie (International ed.) (20.04.2015)
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Journal Article
Metal‐Dependent Strengthening and Weakening of M−H and M−C Bonds by an Oxo Ligand: Thermal Gas‐Phase Activation of Methane by [OMH]+ and [MH]+ (M=Mo, Ti)
Firouzbakht, Marjan, Zhou, Shaodong, González‐Navarrete, Patricio, Schlangen, Maria, Kaupp, Martin, Schwarz, Helmut
Published in Chemistry : a European journal (07.09.2017)
Published in Chemistry : a European journal (07.09.2017)
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Journal Article
Striking Doping Effects on Thermal Methane Activation Mediated by the Heteronuclear Metal Oxides [XAlO4].+ (X=V, Nb, and Ta)
Wu, Xiao‐Nan, Li, Jilai, Schlangen, Maria, Zhou, Shaodong, González‐Navarrete, Patricio, Schwarz, Helmut
Published in Chemistry : a European journal (18.01.2017)
Published in Chemistry : a European journal (18.01.2017)
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Journal Article
On the Activation of Methane and Carbon Dioxide by [HTaO]+ and [TaOH]+ in the Gas Phase: A Mechanistic Study
Firouzbakht, Marjan, Rijs, Nicole J., González-Navarrete, Patricio, Schlangen, Maria, Kaupp, Martin, Schwarz, Helmut
Published in Chemistry : a European journal (18.07.2016)
Published in Chemistry : a European journal (18.07.2016)
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Journal Article
How a Quantum Chemical Topology Analysis Enables Prediction of Electron Density Transfers in Chemical Reactions. The Degenerated Cope Rearrangement of Semibullvalene
González-Navarrete, Patricio, Andrés, Juan, Berski, Slawomir
Published in The journal of physical chemistry letters (06.09.2012)
Published in The journal of physical chemistry letters (06.09.2012)
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Journal Article
Unravelling Mechanistic Aspects of the Gas-Phase Ethanol Conversion: An Experimental and Computational Study on the Thermal Reactions of MO2+ (M=Mo, W) with Ethanol
González-Navarrete, Patricio, Schlangen, Maria, Wu, Xiao-Nan, Schwarz, Helmut
Published in Chemistry : a European journal (24.02.2016)
Published in Chemistry : a European journal (24.02.2016)
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Journal Article
Joint Use of Bonding Evolution Theory and QM/MM Hybrid Method for Understanding the Hydrogen Abstraction Mechanism via Cytochrome P450 Aromatase
Viciano, Ignacio, González-Navarrete, Patricio, Andrés, Juan, Martí, Sergio
Published in Journal of chemical theory and computation (14.04.2015)
Published in Journal of chemical theory and computation (14.04.2015)
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Journal Article
Oxygen Atom Transfer Reactions from Mimoun Complexes to Sulfides and Sulfoxides. A Bonding Evolution Theory Analysis
González-Navarrete, Patricio, Sensato, Fabricio R, Andrés, Juan, Longo, Elson
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (07.08.2014)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (07.08.2014)
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Journal Article
Electronic fluxes during diels-alder reactions involving 1,2-benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory
González-Navarrete, Patricio, Domingo, Luis R., Andrés, Juan, Berski, Slawomir, Silvi, Bernard
Published in Journal of computational chemistry (15.11.2012)
Published in Journal of computational chemistry (15.11.2012)
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Journal Article
Penetrating the Elusive Mechanism of Copper-Mediated Fluoromethylation in the Presence of Oxygen through the Gas-Phase Reactivity of Well-Defined [LCuO](+) Complexes with Fluoromethanes (CH(4-n)Fn, n = 1-3)
Rijs, Nicole J, González-Navarrete, Patricio, Schlangen, Maria, Schwarz, Helmut
Published in Journal of the American Chemical Society (09.03.2016)
Published in Journal of the American Chemical Society (09.03.2016)
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Journal Article
Can Supported Reduced Vanadium Oxides form H2 from CH3OH? A Computational Gas-Phase Mechanistic Study
González-Navarrete, Patricio, Andrés, Juan, Calatayud, Monica
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.02.2018)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.02.2018)
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Journal Article
A bonding evolution analysis for the thermal Claisen rearrangement: an experimental and theoretical exercise for testing the electron density flow
González-Navarrete, Patricio, Andrés, Juan, Safont, V. Sixte
Published in Physical chemistry chemical physics : PCCP (20.12.2017)
Published in Physical chemistry chemical physics : PCCP (20.12.2017)
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Journal Article