scholarly journals Amine Molecular Cages as Supramolecular Fluorescent Explosive Sensors: A Computational Perspective

2016 ◽  
Vol 120 (22) ◽  
pp. 5063-5072 ◽  
Author(s):  
Martijn A. Zwijnenburg ◽  
Enrico Berardo ◽  
William J. Peveler ◽  
Kim E. Jelfs
Keyword(s):  
Molecular Cages ◽  
Computational Perspective ◽  
Explosive Sensors

Dynamics and magnetic properties of NO molecules encapsulated in open-cage fullerene derivatives evidenced by low temperature heat capacity

2021 ◽  
Author(s):  
Yoji Horii ◽  
Hal Suzuki ◽  
Yuji Miyazaki ◽  
Motohiro Nakano ◽  
Shota Hasegawa ◽  
...  
Keyword(s):  
Heat Capacity ◽  
Magnetic Properties ◽  
Low Temperature ◽  
Magnetic Anisotropy ◽  
Fullerene Derivatives ◽  
Molecular Cages ◽  
Temperature Heat ◽  
Low Temperature Heat Capacity

Heat capacity analyses revealed dynamics and magnetic anisotropy of NO molecules confined in molecular cages.

Chiral Molecular Cages Based on Cyclotriveratrylene and Sucrose Units Connected with p‐Phenylene Linkers

2020 ◽  
Author(s):  
łukasz Szyszka ◽  
Piotr Cmoch ◽  
Marcin Górecki ◽  
Magdalena Ceborska ◽  
Mykhaylo A Potopnyk ◽  
...  
Keyword(s):  
Molecular Cages

scholarly journals Front Cover: Chiral Molecular Cages Based on Cyclotriveratrylene and Sucrose Units Connected with p ‐Phenylene Linkers (Eur. J. Org. Chem. 6/2021)

2021 ◽  
Vol 2021 (6) ◽  
pp. 859-859
Author(s):  
Łukasz Szyszka ◽  
Piotr Cmoch ◽  
Marcin Górecki ◽  
Magdalena Ceborska ◽  
Mykhaylo A. Potopnyk ◽  
...  
Keyword(s):  
Front Cover ◽  
Molecular Cages

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.

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