scholarly journals DL_FFLUX: a parallel, quantum chemical topology force field

2021 ◽  
Author(s):  
Paul Popelier ◽  
Ben Symons ◽  
Michael Bane
Keyword(s):  
Force Field ◽  
Quantum Chemical ◽  
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.

scholarly journals The nature of resonance-assisted hydrogen bonds: a quantum chemical topology perspective

2016 ◽  
Vol 18 (38) ◽  
pp. 26383-26390 ◽  
Author(s):  
José Manuel Guevara-Vela ◽  
Eduardo Romero-Montalvo ◽  
Aurora Costales ◽  
Ángel Martín Pendás ◽  
Tomás Rocha-Rinza
Keyword(s):  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Quantum Chemical ◽  
Electron Localization ◽  
Chemical Topology ◽  
Quantum Chemical Topology ◽  
New Interpretation

We give a new interpretation of Resonance Assisted Hydrogen Bonds (RAHBs) in which RAHB formation leads to an overall electron localization excluding covalency as the main source of stabilization. The most relevant contributions to the RAHB energetics are electrostatics, polarization and charge transfer.

scholarly journals Synthesis of tetrazole fused azepanes and quantum chemical topology study on the mechanism of the intramolecular cycloaddition reaction

RSC Advances ◽  
2017 ◽  
Vol 7 (79) ◽  
pp. 50367-50371 ◽  
Author(s):  
M. S. Pino-Gonzalez ◽  
A. Romero-Carrasco ◽  
S. Calvo-Losada ◽  
N. Oña-Bernal ◽  
J. J. Quirante ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Cycloaddition Reaction ◽  
Dipolar Cycloaddition ◽  
Concerted Mechanism ◽  
Intramolecular Cycloaddition ◽  
Chemical Topology ◽  
Quantum Chemical Topology

Syntheses of novel tetrazolo azepanes by intramolecular 1,3-dipolar cycloaddition are described. Cyclization mechanistic topology study showed a pseudo concerted mechanism.

The bonding picture in hypervalent XF3(X = Cl, Br, I, At) fluorides revisited with quantum chemical topology

2017 ◽  
Vol 38 (32) ◽  
pp. 2753-2762 ◽  
Author(s):  
Mohamed Amaouch ◽  
Dumitru-Claudiu Sergentu ◽  
David Steinmetz ◽  
Rémi Maurice ◽  
Nicolas Galland ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Chemical Topology ◽  
Quantum Chemical Topology
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