Incorporating density functional potential in classical molecular dynamics simulation

Hao Hu; Haiyan Liu; Yunyu Shi

doi:10.1007/bf02896296

Incorporating density functional potential in classical molecular dynamics simulation

Chinese Science Bulletin ◽

10.1007/bf02896296 ◽

1999 ◽

Vol 44 (3) ◽

pp. 286-287 ◽

Cited By ~ 1

Author(s):

Hao Hu ◽

Haiyan Liu ◽

Yunyu Shi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Dynamics Simulation ◽

Functional Potential ◽

Classical Molecular Dynamics

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An Application of Classical Molecular Dynamics Simulation and AB Initio Density-Functional Calculation in Surface Physics

Molecular Simulation ◽

10.1080/08927029408023036 ◽

1994 ◽

Vol 12 (3-6) ◽

pp. 271-289 ◽

Cited By ~ 5

Author(s):

H. Rafii-Tabar ◽

H. Kamiyama ◽

Y. Maruyama ◽

K. Ohno ◽

Y. Kawazoe

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Density Functional ◽

Dynamics Simulation ◽

Surface Physics ◽

Density Functional Calculation ◽

Classical Molecular Dynamics

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A Hybrid Density Functional-Classical Molecular Dynamics Simulation of a Water Molecule in Liquid Water

Journal of Molecular Modeling ◽

10.1007/s008940050016 ◽

1995 ◽

Vol 1 (4) ◽

pp. 196-201 ◽

Cited By ~ 42

Author(s):

Iñaki Tuñón ◽

Marilia Teresa C. Martins-Costa ◽

Claude Millot ◽

Manuel F. Ruiz-López

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Water Molecule ◽

Liquid Water ◽

Density Functional ◽

Dynamics Simulation ◽

Classical Molecular Dynamics ◽

Hybrid Density Functional

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Investigation of Corrosion Inhibitors Adsorption on Metals Using Density Functional Theory and Molecular Dynamics Simulation

Corrosion Inhibitors ◽

10.5772/intechopen.84126 ◽

2019 ◽

Cited By ~ 1

Author(s):

Ambrish Singh ◽

Kashif R. Ansari ◽

Mumtaz A. Quraishi ◽

Yuanhua Lin

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Corrosion Inhibitors ◽

Dynamics Simulation ◽

Functional Theory

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Molecular docking and molecular dynamics simulation studies to identify potent AURKA inhibitors: assessing the performance of density functional theory, MM-GBSA and mass action kinetics calculations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1674695 ◽

2019 ◽

Vol 38 (14) ◽

pp. 4325-4335 ◽

Cited By ~ 6

Author(s):

Sathishkumar Chinnasamy ◽

Gurudeeban Selvaraj ◽

Aman Chandra Kaushik ◽

Satyavani Kaliamurthi ◽

Selvaraj Chandrabose ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Mass Action ◽

Dynamics Simulation ◽

Simulation Studies ◽

Functional Theory ◽

Mass Action Kinetics

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Quantum-classical molecular dynamics simulation of femtosecond spectroscopy on I2 in inert gases: Mechanisms for the decay of pump–probe signals

The Journal of Chemical Physics ◽

10.1063/1.480116 ◽

1999 ◽

Vol 111 (17) ◽

pp. 7807-7817 ◽

Cited By ~ 18

Author(s):

V. A. Ermoshin ◽

A. K. Kazansky ◽

V. Engel

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Femtosecond Spectroscopy ◽

Inert Gases ◽

Dynamics Simulation ◽

Pump Probe ◽

Classical Molecular Dynamics

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Classical Molecular Dynamics Simulation with the Velocity Verlet Algorithm at Strong External Magnetic Fields

Journal of Computational Physics ◽

10.1006/jcph.1999.6237 ◽

1999 ◽

Vol 152 (1) ◽

pp. 102-119 ◽

Cited By ~ 85

Author(s):

Q Spreiter ◽

M Walter

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Magnetic Fields ◽

Dynamics Simulation ◽

Classical Molecular Dynamics

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Exploring the Changes in the Structure of α-Helical Peptides Adsorbed onto a Single Walled Carbon Nanotube Using Classical Molecular Dynamics Simulation

The Journal of Physical Chemistry B ◽

10.1021/jp106177n ◽

2010 ◽

Vol 114 (44) ◽

pp. 14048-14058 ◽

Cited By ~ 43

Author(s):

K. Balamurugan ◽

R. Gopalakrishnan ◽

S. Sundar Raman ◽

V. Subramanian

Keyword(s):

Molecular Dynamics ◽

Carbon Nanotube ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Helical Peptides ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Classical Molecular Dynamics

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Molecular dynamics simulation of formamide in water using density functional theory and classical potentials

The Journal of Chemical Physics ◽

10.1063/1.479299 ◽

1999 ◽

Vol 111 (3) ◽

pp. 1117-1125 ◽

Cited By ~ 32

Author(s):

S. Chalmet ◽

M. F. Ruiz-López

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Dynamics Simulation ◽

Functional Theory

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Density Functional Theory and Molecular Dynamics Simulation of Poly(dimethylsiloxane) Melts near Silica Surfaces

Macromolecules ◽

10.1021/ma051001k ◽

2005 ◽

Vol 38 (20) ◽

pp. 8562-8573 ◽

Cited By ~ 5

Author(s):

Shyamal K. Nath ◽

Amalie L. Frischknecht ◽

John G. Curro ◽

John D. McCoy

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Dynamics Simulation ◽

Functional Theory ◽

Silica Surfaces

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A New Synthesized Schiff Base as Corrosion Inhibitor for Mild Steel in a HCl Medium: Experimental, Density Functional Theory and Molecular Dynamics Simulation Studies

Portugaliae Electrochimica Acta ◽

10.4152/pea.2021390504 ◽

2021 ◽

Vol 39 (5) ◽

pp. 349-379

Author(s):

I Kaabi ◽

T Douadi ◽

D Daoud ◽

S Amamra ◽

S Chafaa

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Schiff Base ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Dynamics Simulation ◽

Simulation Studies ◽

Functional Theory ◽

Experimental Density ◽

Hcl Medium

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