Protocol for Computational Enzymatic Reactivity Based on Geometry Optimisation

ChemPhysChem ◽  
2018 ◽  
Vol 19 (6) ◽  
pp. 669-689 ◽  
Author(s):  
N. M. F. S. A. Cerqueira ◽  
P. A. Fernandes ◽  
M. J. Ramos
Keyword(s):  
Geometry Optimisation

Geometry optimisation on a hypersphere. Application to finding reaction paths from a conical intersection

1995 ◽  
Vol 243 (1-2) ◽  
pp. 1-8 ◽  
Author(s):  
Paolo Celani ◽  
Michael A. Robb ◽  
Marco Garavelli ◽  
Fernando Bernardi ◽  
Massimo Olivucci
Keyword(s):  
Conical Intersection ◽  
Reaction Paths ◽  
Geometry Optimisation

Single-phase ejector geometry optimisation by means of a multi-objective evolutionary algorithm and a surrogate CFD model

Energy ◽  
2018 ◽  
Vol 164 ◽  
pp. 46-64 ◽  
Author(s):  
José Antonio Expósito Carrillo ◽  
Francisco José Sánchez de La Flor ◽  
José Manuel Salmerón Lissén
Keyword(s):  
Evolutionary Algorithm ◽  
Single Phase ◽  
Cfd Model ◽  
Multi Objective ◽  
Geometry Optimisation

A comparison of gold and silver nanocones and geometry optimisation for tip‐enhanced microscopy

2020 ◽  
Vol 51 (11) ◽  
pp. 2208-2216
Author(s):  
Luke R. McCourt ◽  
Michael G. Ruppert ◽  
Ben S. Routley ◽  
Sathish C. Indirathankam ◽  
Andrew F. Fleming
Keyword(s):  
Geometry Optimisation

Geometry Optimisation of Aluminium Clusters Using a Genetic Algorithm

ChemPhysChem ◽  
2002 ◽  
Vol 3 (5) ◽  
pp. 408 ◽  
Author(s):  
Lesley D. Lloyd ◽  
Roy L. Johnston ◽  
Christopher Roberts ◽  
Thomas V. Mortimer-Jones
Keyword(s):  
Genetic Algorithm ◽  
Geometry Optimisation

scholarly journals Cover Feature: Protocol for Computational Enzymatic Reactivity Based on Geometry Optimisation (ChemPhysChem 6/2018)

ChemPhysChem ◽  
2018 ◽  
Vol 19 (6) ◽  
pp. 667-667
Author(s):  
N. M. F. S. A. Cerqueira ◽  
P. A. Fernandes ◽  
M. J. Ramos
Keyword(s):  
Geometry Optimisation
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