In search of new reconstructions of (001) α-quartz surface: a first principles study

Oleksandr I. Malyi; Vadym V. Kulish; Clas Persson

doi:10.1039/c4ra10726h

In search of new reconstructions of (001) α-quartz surface: a first principles study

RSC Advances ◽

10.1039/c4ra10726h ◽

2014 ◽

Vol 4 (98) ◽

pp. 55599-55603 ◽

Cited By ~ 17

Author(s):

Oleksandr I. Malyi ◽

Vadym V. Kulish ◽

Clas Persson

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Quartz Surface ◽

Functional Theory ◽

First Principles Study ◽

Dynamics Simulations

Using Born–Oppenheimer molecular dynamics simulations and “static” density functional theory calculations, reconstructions of the (001) α-quartz surface are studied in detail.

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

Physical Chemistry Chemical Physics ◽

10.1039/d0cp04667a ◽

2020 ◽

Author(s):

Lijuan Meng ◽

Jinlian Lu ◽

Yujie Bai ◽

Lili Liu ◽

Tang Jingyi ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Chemical Vapor Deposition ◽

Molecular Dynamics Simulations ◽

Vapor Deposition ◽

Density Functional ◽

Chemical Vapor ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

FIRST PRINCIPLES MOLECULAR DYNAMICS SIMULATIONS USING DENSITY-FUNCTIONAL THEORY

Reviews of Modern Quantum Chemistry ◽

10.1142/9789812775702_0056 ◽

2002 ◽

pp. 1684-1734 ◽

Cited By ~ 4

Author(s):

Marat Valiev ◽

Eric J. Bylaska ◽

A. Gramada ◽

John H. Weare

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

High-pressure and high-temperature physical properties of LiF studied by density functional theory calculations and molecular dynamics simulations

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2018.01.037 ◽

2018 ◽

Vol 116 ◽

pp. 209-215 ◽

Cited By ~ 5

Author(s):

Xiao-Wei Sun ◽

Zi-Jiang Liu ◽

Wei-Long Quan ◽

Ting Song ◽

Rabah Khenata ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

High Pressure ◽

High Temperature ◽

Physical Properties ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Dynamics Simulations

Studies on the Encapsulation of F–in Single Walled Nanotubes of Different Chiralities Using Density Functional Theory Calculations and Car–Parrinello Molecular Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/jp210668b ◽

2012 ◽

Vol 116 (23) ◽

pp. 5519-5528 ◽

Cited By ~ 9

Author(s):

P. Ravinder ◽

R. Mahesh Kumar ◽

V. Subramanian

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Single Walled Nanotubes ◽

Dynamics Simulations

Developing efficient small molecule acceptors with sp2‐hybridized nitrogen at different positions by density functional theory calculations, molecular dynamics simulations and machine learning

Chemistry - A European Journal ◽

10.1002/chem.202103712 ◽

2021 ◽

Author(s):

Asif Mahmood ◽

Ahmad Irfan ◽

Jin-Liang Wang

Keyword(s):

Machine Learning ◽

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Small Molecule ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Dynamics Simulations

Interaction potentials from periodic density-functional theory calculations: Molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface

The Journal of Chemical Physics ◽

10.1063/1.2140702 ◽

2005 ◽

Vol 123 (24) ◽

pp. 244706 ◽

Cited By ~ 6

Author(s):

N. Cruz Hernández ◽

Javier Fdez. Sanz

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Interaction Potentials ◽

Functional Theory ◽

Au Clusters ◽

Dynamics Simulations

Design of phosphorene/graphene heterojunctions for high and tunable interfacial thermal conductance

Nanoscale ◽

10.1039/c8nr06110f ◽

2018 ◽

Vol 10 (42) ◽

pp. 19854-19862 ◽

Cited By ~ 14

Author(s):

Xiangjun Liu ◽

Junfeng Gao ◽

Gang Zhang ◽

Yong-Wei Zhang

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Thermal Conductance ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Atomic Structures ◽

Interfacial Thermal Conductance ◽

Dynamics Simulations

Using density functional theory calculations and molecular dynamics simulations, we systematically explore various possible atomic structures of phosphorene/graphene in-plane heterojunctions and their effects on interfacial thermal conductance (ITC).

AlTiNi Ternary Alloy Clusters: Molecular Dynamics Simulations and Density Functional Theory Calculations

The Journal of Physical Chemistry B ◽

10.1021/jp034275n ◽

2003 ◽

Vol 107 (44) ◽

pp. 12118-12125 ◽

Cited By ~ 22

Author(s):

Sakir Erkoç ◽

Hüseyin Oymak

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Ternary Alloy ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Dynamics Simulations ◽

Alloy Clusters

Structure of the Interface between Lithium-Rich Spodumene and Saltwater by Density Functional Theory Calculations and Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b10074 ◽

2019 ◽

Vol 124 (2) ◽

pp. 1446-1457 ◽

Cited By ~ 3

Author(s):

Gonzalo R. Quezada ◽

Pedro G. Toledo

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Dynamics Simulations

Dispersion and depression mechanism of sodium silicate on quartz: Combined molecular dynamics simulations and density functional theory calculations

Applied Surface Science ◽

10.1016/j.apsusc.2020.147926 ◽

2021 ◽

Vol 537 ◽

pp. 147926

Author(s):

Haiqing Hao ◽

Yijun Cao ◽

Lixia Li ◽

Guixia Fan ◽

Jiongtian Liu

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Sodium Silicate ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Dynamics Simulations