From micro-to macroscopic: Understanding optical properties in zinc-blend-derived materials Cu2ZnYX4(X = S, Se, Te, Y = Si, Ge, Sn) by means of the quantum chemical topology analysis

2015 ◽  
Vol 653 ◽  
pp. 140-147 ◽  
Author(s):  
O. Mebkhout ◽  
T. Ouahrani ◽  
A. Morales-Garcia ◽  
B. Lasri ◽  
J. Pilmé ◽  
...  
Keyword(s):  
Optical Properties ◽  
Quantum Chemical ◽  
Topology Analysis ◽  
Zinc Blend ◽  
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

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.

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

Perspectives for quantum chemical topology in crystallography

2013 ◽  
Vol 87 (4) ◽  
pp. 048106 ◽  
Author(s):  
A Martín Pendás ◽  
E Francisco ◽  
A Costales
Keyword(s):  
Quantum Chemical ◽  
Chemical Topology ◽  
Quantum Chemical Topology

Introducing topology to assess the synchronicity of organic reactions. Dual reactivity of oximes with alkenes as a case study

2017 ◽  
Vol 4 (8) ◽  
pp. 1541-1554 ◽  
Author(s):  
Pedro Merino ◽  
Maria A. Chiacchio ◽  
Laura Legnani ◽  
Ignacio Delso ◽  
Tomas Tejero
Keyword(s):  
Quantum Chemical ◽  
Organic Reactions ◽  
Dual Reactivity ◽  
Chemical Topology ◽  
Quantum Chemical Topology

Quantum chemical topology analyses provide a new way of understanding the synchronicity of organic reactions.

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