Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations

Density functional theory calculations and classical molecular dynamics simulations have been used to investigate the structure and dynamics of water molecules on kaolinite surfaces and confined in the interlayer of a halloysite model of nanometric dimension.

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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...

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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

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Adhesion of protein residues to substituted (111) diamond surfaces: An insight from density functional theory and classical molecular dynamics simulations

Journal of Biomedical Materials Research Part A ◽

10.1002/jbm.a.31700 ◽

2008 ◽

Vol 86A (4) ◽

pp. 1113-1121 ◽

Cited By ~ 12

Author(s):

Konstantin B. Borisenko ◽

Helen J. Reavy ◽

Qi Zhao ◽

Eric W. Abel

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Functional Theory ◽

Diamond Surfaces ◽

Protein Residues ◽

Classical Molecular Dynamics ◽

Dynamics Simulations

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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

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Hydration interactions beyond the first solvation shell in aqueous phenolate solution

Physical Chemistry Chemical Physics ◽

10.1039/d0cp01209b ◽

2020 ◽

Vol 22 (35) ◽

pp. 19940-19947

Author(s):

Roberto Cota ◽

Ambuj Tiwari ◽

Bernd Ensing ◽

Huib J. Bakker ◽

Sander Woutersen

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Vibrational Spectroscopy ◽

Density Functional ◽

Solvation Shell ◽

Water Molecules ◽

Functional Theory ◽

Ultrafast Vibrational Spectroscopy ◽

Dynamics Simulations

We investigate the orientational dynamics of water molecules solvating phenolate ions using ultrafast vibrational spectroscopy and density functional theory-based molecular dynamics simulations.

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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

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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

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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.

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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).

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