scholarly journals How a Quantum Chemical Topology Analysis Enables Prediction of Electron Density Transfers in Chemical Reactions. The Degenerated Cope Rearrangement of Semibullvalene

2012 ◽  
Vol 3 (17) ◽  
pp. 2500-2505 ◽  
Author(s):  
Patricio González-Navarrete ◽  
Juan Andrés ◽  
Slawomir Berski
Keyword(s):  
Electron Density ◽  
Chemical Reactions ◽  
Quantum Chemical ◽  
Cope Rearrangement ◽  
Topology Analysis ◽  
Chemical Topology ◽  
Quantum Chemical Topology

scholarly journals Unraveling reaction mechanisms by means of Quantum Chemical Topology Analysis

2014 ◽  
Vol 114 (19) ◽  
pp. 1239-1252 ◽  
Author(s):  
Juan Andrés ◽  
Patricio González-Navarrete ◽  
Vicent Sixte Safont
Keyword(s):  
Reaction Mechanisms ◽  
Quantum Chemical ◽  
Topology Analysis ◽  
Chemical Topology ◽  
Quantum Chemical Topology

scholarly journals Localizing electron density errors in density functional theory

2019 ◽  
Vol 21 (37) ◽  
pp. 20927-20938 ◽  
Author(s):  
Rubén Laplaza ◽  
Victor Polo ◽  
Julia Contreras-García
Keyword(s):  
Density Functional Theory ◽  
Electron Density ◽  
Quantum Chemical ◽  
Density Functional ◽  
Electron Densities ◽  
Functional Theory ◽  
Chemical Topology ◽  
Molecular Electron ◽  
Quantum Chemical Topology

The accuracy of different density functional approximations is assessed through the use of quantum chemical topology on molecular electron densities.

Unveiling the role of intra and interatomic interactions in the energetics of reaction schemes: a quantum chemical topology analysis

2018 ◽  
Vol 20 (43) ◽  
pp. 27558-27570 ◽  
Author(s):  
Jesús Jara-Cortés ◽  
Bruno Landeros-Rivera ◽  
Jesús Hernández-Trujillo
Keyword(s):  
Chemical Reaction ◽  
Quantum Chemical ◽  
Topology Analysis ◽  
Chemical Topology ◽  
Quantum Chemical Topology ◽  
Interacting Quantum Atoms ◽  
Reaction Energies ◽  
Reaction Schemes

The interacting quantum atoms method provides an interpretative tool for chemical reaction energies in terms of physically meaningful atomic contributions.

Design and application of a bifunctional organocatalyst guided by electron density topological analyses

2017 ◽  
Vol 7 (19) ◽  
pp. 4470-4477 ◽  
Author(s):  
Eddy I. Jiménez ◽  
Wilmer E. Vallejo Narváez ◽  
Tomás Rocha-Rinza ◽  
Marcos Hernández-Rodríguez
Keyword(s):  
Transition State ◽  
Electron Density ◽  
Quantum Chemical ◽  
Chemical Topology ◽  
Quantum Chemical Topology ◽  
Design And Application

Design of a catalyst via the identification of key interactions within the transition state with quantum chemical topology.

scholarly journals Chemical structure and reactivity by means of quantum chemical topology analysis

2015 ◽  
Vol 1053 ◽  
pp. 17-30 ◽  
Author(s):  
Juan Andrés ◽  
Lourdes Gracia ◽  
Patricio González-Navarrete ◽  
Vicent S. Safont
Keyword(s):  
Quantum Chemical ◽  
Chemical Structure ◽  
Topology Analysis ◽  
Chemical Topology ◽  
Quantum Chemical Topology
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