scholarly journals First-Principles Molecular Dynamics Insight into the Atomic Level Degradation Pathway of Phosphorene

ACS Omega ◽  
2022 ◽  
Author(s):  
Jeevesh Kumar ◽  
Mayank Shrivastava
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Degradation Pathway ◽  
Atomic Level ◽  
Insight Into ◽  
First Principles Molecular Dynamics

scholarly journals Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations

ACS Catalysis ◽  
2020 ◽  
Vol 10 (15) ◽  
pp. 8904-8915 ◽  
Author(s):  
Stefan A. F. Nastase ◽  
Pieter Cnudde ◽  
Louis Vanduyfhuys ◽  
Kristof De Wispelaere ◽  
Veronique Van Speybroeck ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Mechanistic Insight ◽  
Dynamics Simulations ◽  
Insight Into ◽  
First Principles Molecular Dynamics

scholarly journals Using Molecular Dynamics to Gain Atomic-Level Insight into Bilayer Properties Measured with NMR and Neutron Spin-Echo Spectroscopy

2021 ◽  
Vol 120 (3) ◽  
pp. 224a-225a
Author(s):  
Milka Doktorova ◽  
George Khelashvili ◽  
Trivikram R. Molugu ◽  
Rana Ashkar ◽  
Michael F. Brown
Keyword(s):  
Molecular Dynamics ◽  
Spin Echo ◽  
Atomic Level ◽  
Neutron Spin ◽  
Neutron Spin Echo ◽  
Insight Into
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