scholarly journals Efficient and organic host–guest room-temperature phosphorescence: tunable triplet–singlet crossing and theoretical calculations for molecular packing

2021 ◽  
Author(s):  
Yunxiang Lei ◽  
Junfang Yang ◽  
Wenbo Dai ◽  
Yisha Lan ◽  
Jianhui Yang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Room Temperature ◽  
Molecular Conformation ◽  
Theoretical Calculations ◽  
Molecular Packing ◽  
Room Temperature Phosphorescence ◽  
Dynamics Simulations

Molecular dynamics simulations were used to simulate the molecular conformation and interaction between hosts and guests. This work provides a new concept for the study of molecular packing for the investigation of the luminescence mechanism.

When do defectless alkanethiol SAMs in ionic liquids become penetrable? A molecular dynamics study

2015 ◽  
Vol 17 (47) ◽  
pp. 31947-31955 ◽  
Author(s):  
Sergey A. Kislenko ◽  
Victoria A. Nikitina ◽  
Renat R. Nazmutdinov
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Room Temperature ◽  
Room Temperature Ionic Liquid ◽  
Self Assembled Monolayers ◽  
Assembled Monolayers ◽  
Self Assembled ◽  
Dynamics Simulations

Molecular dynamics simulations were performed to address the permeability of defectless alkanethiol self-assembled monolayers (SAMs) on charged and uncharged Au(111) surfaces in 1-butyl-3-methylimidazolium ([bmim][BF4]) room-temperature ionic liquid (IL).

scholarly journals Arrested dynamics of the dipolar hard sphere model

Soft Matter ◽  
2020 ◽  
Vol 16 (1) ◽  
pp. 170-190 ◽  
Author(s):  
Luis F. Elizondo-Aguilera ◽  
Ernesto C. Cortés-Morales ◽  
Pablo F. Zubieta Rico ◽  
Magdaleno Medina-Noyola ◽  
Ramón Castañeda-Priego ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hard Sphere ◽  
Theoretical Calculations ◽  
Model System ◽  
Hard Sphere Model ◽  
Dipole Potential ◽  
Sphere Model ◽  
Rigid Spheres ◽  
Dynamics Simulations

We report the results of molecular dynamics simulations and theoretical calculations concerning various dynamical arrest transitions in a model system consisting in N (soft core) rigid spheres interacting through a truncated dipole–dipole potential.

scholarly journals Ammonium based stabilizers effectively counteract urea-induced denaturation in a small protein: insights from molecular dynamics simulations

RSC Advances ◽  
2017 ◽  
Vol 7 (83) ◽  
pp. 52888-52906 ◽  
Author(s):  
Soham Sarkar ◽  
Soumadwip Ghosh ◽  
Rajarshi Chakrabarti
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Room Temperature ◽  
Conformational Stability ◽  
Deep Eutectic Solvents ◽  
Room Temperature Ionic Liquids ◽  
Small Protein ◽  
Dynamics Simulations

Room temperature ionic liquids (IL) and deep eutectic solvents (DES) are known to aid the conformational stability and activity of proteins and enzymes in aqueous solutions.

Sign in / Sign up

Export Citation Format

Share Document