Why Hybrid Tin-Based Perovskites Simultaneously Improve the Structural Stability and Charge Carriers’ Lifetime: Ab Initio Quantum Dynamics

2021 ◽  
Author(s):  
Akang Li ◽  
Qi Liu ◽  
WeiBin Chu ◽  
WanZhen Liang ◽  
Oleg V. Prezhdo
Keyword(s):  
Ab Initio ◽  
Structural Stability ◽  
Quantum Dynamics ◽  
Charge Carriers

Ab initio quantum dynamics of charge carriers in graphitic carbon nitride nanosheets

2020 ◽  
Vol 153 (5) ◽  
pp. 054701 ◽  
Author(s):  
Sraddha Agrawal ◽  
Wei Lin ◽  
Oleg V. Prezhdo ◽  
Dhara J. Trivedi
Keyword(s):  
Ab Initio ◽  
Quantum Dynamics ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Charge Carriers ◽  
Graphitic Carbon Nitride ◽  
Carbon Nitride Nanosheets

scholarly journals Modulating the thermal and structural stability of gallenene via variation of atomistic thickness

2021 ◽  
Author(s):  
Stephanie Lambie ◽  
Krista G. Steenbergen ◽  
Nicola Gaston
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Structural Stability ◽  
Variable Thickness

Using ab initio molecular dynamics, we show that a recently discovered form of 2D Ga—gallenene—exhibits highly variable thickness dependent properties.

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

Quantum dynamics via adiabatic ab initio centroid molecular dynamics

1999 ◽  
Vol 118 (2-3) ◽  
pp. 166-184 ◽  
Author(s):  
Dominik Marx ◽  
Mark E. Tuckerman ◽  
Glenn J. Martyna
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Quantum Dynamics

Germanene: a new electronic gas sensing material

RSC Advances ◽  
2016 ◽  
Vol 6 (104) ◽  
pp. 102264-102271 ◽  
Author(s):  
Sanjeev K. Gupta ◽  
Deobrat Singh ◽  
Kaptansinh Rajput ◽  
Yogesh Sonvane
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural Stability ◽  
Density Functional ◽  
Gas Sensing ◽  
Functional Theory ◽  
Adsorption Characteristics ◽  
Sensing Material ◽  
Gas Molecules

The structural stability and electronic properties of the adsorption characteristics of several toxic gas molecules (NH3, SO2 and NO2) on a germanene monolayer were investigated using density functional theory (DFT) based on an ab initio method.

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