On the effect of Lennard-Jones parameters on the quantum mechanical and molecular mechanical coupling in a hybrid molecular dynamics simulation of liquid water

Yaoquan Tu; Aatto Laaksonen

doi:10.1063/1.480078

On the effect of Lennard-Jones parameters on the quantum mechanical and molecular mechanical coupling in a hybrid molecular dynamics simulation of liquid water

The Journal of Chemical Physics ◽

10.1063/1.480078 ◽

1999 ◽

Vol 111 (16) ◽

pp. 7519-7525 ◽

Cited By ~ 43

Author(s):

Yaoquan Tu ◽

Aatto Laaksonen

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Liquid Water ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Mechanical Coupling ◽

Lennard Jones

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Ab Initio Molecular Dynamics Simulation of Liquid Water with the Fragment-based Quantum Mechanical Approach under Periodic Boundary Conditions

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/cjcp2110183 ◽

2021 ◽

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Liquid Water ◽

Periodic Boundary ◽

Periodic Boundary Conditions ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Quantum Mechanical ◽

Mechanical Approach ◽

Quantum Mechanical Approach

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A hybrid quantum mechanical force field molecular dynamics simulation of liquid methanol: Vibrational frequency shifts as a probe of the quantum mechanical/molecular mechanical coupling

The Journal of Chemical Physics ◽

10.1063/1.471439 ◽

1996 ◽

Vol 104 (18) ◽

pp. 7261-7269 ◽

Cited By ~ 42

Author(s):

Jian Wang ◽

Russell J. Boyd ◽

Aatto Laaksonen

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Vibrational Frequency ◽

Mechanical Force ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Frequency Shifts ◽

Mechanical Coupling ◽

Vibrational Frequency Shifts

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Interfacial properties of binary mixtures of Lennard-Jones chains in planar interfaces by molecular dynamics simulation

The Journal of Chemical Physics ◽

10.1063/5.0042340 ◽

2021 ◽

Vol 154 (8) ◽

pp. 084704

Author(s):

Eder L. Granados-Bazán ◽

Sergio E. Quiñones-Cisneros ◽

Ulrich K. Deiters

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Binary Mixtures ◽

Interfacial Properties ◽

Dynamics Simulation ◽

Lennard Jones

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Structures and autocorrelation functions of liquid Al and Mg modelled via Lennard-Jones potential from molecular dynamics simulation

Pramana ◽

10.1007/bf02704880 ◽

2005 ◽

Vol 64 (2) ◽

pp. 269-279 ◽

Cited By ~ 5

Author(s):

G. A. Adebayo ◽

O. Akinlade ◽

L. A. Hussain

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Lennard Jones Potential ◽

Autocorrelation Functions ◽

Jones Potential ◽

Lennard Jones

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Molecular dynamics simulation data of self-diffusion coefficient for Lennard–Jones chain fluids

Fluid Phase Equilibria ◽

10.1016/j.fluid.2004.04.007 ◽

2004 ◽

Vol 221 (1-2) ◽

pp. 25-33 ◽

Cited By ~ 17

Author(s):

R.A. Reis ◽

F.C. Silva ◽

R. Nobrega ◽

J.Vladimir Oliveira ◽

F.W. Tavares

Keyword(s):

Molecular Dynamics ◽

Diffusion Coefficient ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Simulation Data ◽

Self Diffusion ◽

Lennard Jones ◽

Chain Fluids ◽

Self Diffusion Coefficient

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An overview of neutron scattering and molecular dynamics simulation studies of phospholipid bilayers in room-temperature ionic liquid/water solutions

Physica B Condensed Matter ◽

10.1016/j.physb.2018.02.043 ◽

2018 ◽

Vol 551 ◽

pp. 227-231 ◽

Cited By ~ 7

Author(s):

Antonio Benedetto ◽

Pietro Ballone

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Neutron Scattering ◽

Liquid Water ◽

Room Temperature ◽

Phospholipid Bilayers ◽

Dynamics Simulation ◽

Simulation Studies ◽

Water Solutions

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Ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation of Enzyme Catalysis: The Case of Histone Lysine Methyltransferase SET7/9

The Journal of Physical Chemistry B ◽

10.1021/jp067147i ◽

2007 ◽

Vol 111 (14) ◽

pp. 3758-3764 ◽

Cited By ~ 56

Author(s):

Shenglong Wang ◽

Po Hu ◽

Yingkai Zhang

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Enzyme Catalysis ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Histone Lysine ◽

Histone Lysine Methyltransferase ◽

Lysine Methyltransferase

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Molecular dynamics simulation of liquid water between two walls

Chemical Physics Letters ◽

10.1016/0009-2614(83)85021-0 ◽

1983 ◽

Vol 97 (2) ◽

pp. 224-230 ◽

Cited By ~ 71

Author(s):

Michele Marchesi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Liquid Water ◽

Dynamics Simulation

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Chemo-mechanical coupling in kerogen gas adsorption/desorption

Physical Chemistry Chemical Physics ◽

10.1039/c8cp01068d ◽

2018 ◽

Vol 20 (18) ◽

pp. 12390-12395 ◽

Cited By ~ 33

Author(s):

Tuan Anh Ho ◽

Yifeng Wang ◽

Louise J. Criscenti

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Gas Adsorption ◽

Dynamics Simulation ◽

Hybrid Monte Carlo ◽

Mechanical Coupling ◽

Adsorption Desorption

Strong chemo-mechanical coupling in kerogen gas adsorption from a hybrid Monte Carlo/molecular dynamics simulation study.

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Quantum mechanical/molecular mechanical trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.5132879 ◽

2020 ◽

Vol 152 (2) ◽

pp. 024119 ◽

Cited By ~ 1

Author(s):

Noriyuki Minezawa ◽

Takahito Nakajima

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Time Dependent ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Functional Theory ◽

Surface Hopping ◽

Dependent Density

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