Agostic Interactions from a Computational Perspective: One Name, Many Interpretations

2012 ◽  
pp. 1-36 ◽  
Author(s):  
Eric Clot ◽  
Odile Eisenstein
Keyword(s):  
Computational Perspective

scholarly journals Computational Methods for Ab Initio Molecular Dynamics

2018 ◽  
Vol 2018 ◽  
pp. 1-14 ◽  
Author(s):  
Eric Paquet ◽  
Herna L. Viktor
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Path Integrals ◽  
Ab Initio Molecular Dynamics ◽  
Molecular Systems ◽  
Hartree Fock ◽  
Computational Perspective

Ab initio molecular dynamics is an irreplaceable technique for the realistic simulation of complex molecular systems and processes from first principles. This paper proposes a comprehensive and self-contained review of ab initio molecular dynamics from a computational perspective and from first principles. Quantum mechanics is presented from a molecular dynamics perspective. Various approximations and formulations are proposed, including the Ehrenfest, Born–Oppenheimer, and Hartree–Fock molecular dynamics. Subsequently, the Kohn–Sham formulation of molecular dynamics is introduced as well as the afferent concept of density functional. As a result, Car–Parrinello molecular dynamics is discussed, together with its extension to isothermal and isobaric processes. Car–Parrinello molecular dynamics is then reformulated in terms of path integrals. Finally, some implementation issues are analysed, namely, the pseudopotential, the orbital functional basis, and hybrid molecular dynamics.

scholarly journals Enthalpy–Entropy Compensation in Biomolecular Recognition: A Computational Perspective

ACS Omega ◽  
2021 ◽  
Vol 6 (17) ◽  
pp. 11122-11130
Author(s):  
Francesca Peccati ◽  
Gonzalo Jiménez-Osés
Keyword(s):  
Biomolecular Recognition ◽  
Computational Perspective

A computational perspective for tailor-made selective Mcl-1 and Bcl-XL inhibitors

2021 ◽  
pp. 132269
Author(s):  
Danxia Huang ◽  
Ying Wang ◽  
Baichun Hu ◽  
Zhaohu Luo ◽  
Junhao Huang ◽  
...  
Keyword(s):  
Computational Perspective

Graphynes as Emerging 2D-Platforms for Electronic and Energy applications: A Computational Perspective

2021 ◽  
Author(s):  
Tianwei He ◽  
You-Chao KONG ◽  
Alain Rafael Puente Santiago ◽  
Md Ariful Ahsan ◽  
Hui Pan ◽  
...  
Keyword(s):  
Carbon Materials ◽  
Carbon Allotropes ◽  
Energy Applications ◽  
Computational Perspective ◽  
Potential Applications ◽  
Scientific Fields

Among all the 2D-carbon materials, graphyne is currently one of the most interesting carbon allotropes besides graphene. It has potential applications in a wide variety of scientific fields owed to...

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