Chemo-mechanical coupling in kerogen gas adsorption/desorption

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.

Spermine: an “invisible” component in the crystals of B-DNA. A grand canonical Monte Carlo and molecular dynamics simulation study

Journal of Molecular Biology ◽

10.1006/jmbi.2001.4642 ◽

2001 ◽

Vol 308 (5) ◽

pp. 907-917 ◽

Cited By ~ 60

Author(s):

Nikolay Korolev ◽

Alexander P Lyubartsev ◽

Lars Nordenskiöld ◽

Aatto Laaksonen

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Simulation Study ◽

Dynamics Simulation ◽

Grand Canonical Monte Carlo ◽

Grand Canonical

Hybrid Monte Carlo/Molecular Dynamics Simulation of a Refractory Metal High Entropy Alloy

Metallurgical and Materials Transactions A ◽

10.1007/s11661-013-2000-8 ◽

2013 ◽

Vol 45 (1) ◽

pp. 196-200 ◽

Cited By ~ 81

Author(s):

Michael Widom ◽

W. P. Huhn ◽

S. Maiti ◽

W. Steurer

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Refractory Metal ◽

Dynamics Simulation ◽

High Entropy Alloy ◽

Hybrid Monte Carlo ◽

High Entropy

Crystallization in suspensions of hard spheres: a Monte Carlo and molecular dynamics simulation study

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/23/19/194120 ◽

2011 ◽

Vol 23 (19) ◽

pp. 194120 ◽

Cited By ~ 19

Author(s):

T Schilling ◽

S Dorosz ◽

H J Schöpe ◽

G Opletal

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Simulation Study ◽

Hard Spheres ◽

Methane Aqueous Fluids in Montmorillonite Clay Interlayer under Near-Surface Geological Conditions: A Grand Canonical Monte Carlo and Molecular Dynamics Simulation Study

The Journal of Physical Chemistry B ◽

10.1021/jp507884w ◽

2014 ◽

Vol 118 (37) ◽

pp. 10956-10965 ◽

Cited By ~ 15

Author(s):

Qi Rao ◽

Yongsheng Leng

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Simulation Study ◽

Dynamics Simulation ◽

Grand Canonical Monte Carlo ◽

Near Surface ◽

Geological Conditions ◽

Grand Canonical ◽

Clay Interlayer

Free energy calculations for Lennard-Jones systems and water using the expanded ensemble method A Monte Carlo and molecular dynamics simulation study

Molecular Physics ◽

10.1080/00268979400100344 ◽

1994 ◽

Vol 82 (3) ◽

pp. 455-471 ◽

Cited By ~ 51

Author(s):

Alexander P. Lyubartsev ◽

Aatto Laaksonen ◽

Pavel N. Vorontsov-Velyaminov

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Free Energy ◽

Simulation Study ◽

Free Energy Calculations ◽

Dynamics Simulation ◽

Energy Calculations ◽

Lennard Jones ◽

Expanded Ensemble

Adsorption and Diffusion of Benzene in ITQ-1 Type Zeolite: Grand Canonical Monte Carlo and Molecular Dynamics Simulation Study

The Journal of Physical Chemistry B ◽

10.1021/jp000460e ◽

2000 ◽

Vol 104 (39) ◽

pp. 9356-9364 ◽

Cited By ~ 20

Author(s):

T. J. Hou ◽

L. L. Zhu ◽

X. J. Xu

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Simulation Study ◽

Dynamics Simulation ◽

Grand Canonical Monte Carlo ◽

Type Zeolite ◽

And Diffusion ◽

Grand Canonical

Molecular dynamics simulation study of the response of polyurea to a shock

10.26226/morressier.5f5f8e69aa777f8ba5bd5f91 ◽

2020 ◽

Author(s):

Manva Manva

Keyword(s):

Molecular Dynamics ◽

Simulation Study ◽

Salient Structural Features of Human Lemur Tyrosine Kinase 3 (LMTK3) Domain from Molecular Dynamics Simulation Study

Current Biotechnology ◽

10.2174/2213529404666180125161856 ◽

2018 ◽

Vol 7 (4) ◽

pp. 309-316

Author(s):

Himakshi Sarma ◽

Venkata Satish Kumar Mattaparthi

Keyword(s):

Molecular Dynamics ◽

Tyrosine Kinase ◽

Simulation Study ◽

Structural Features ◽

Ab initio path integral molecular dynamics simulation study on the dihydrogen bond of NH4+⋯BeH2

Chemical Physics Letters ◽

10.1016/j.cplett.2005.05.035 ◽

2005 ◽

Vol 410 (1-3) ◽

pp. 54-58 ◽

Cited By ~ 12

Author(s):

Aiko Hayashi ◽

Motoyuki Shiga ◽

Masanori Tachikawa

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Path Integral ◽

Simulation Study ◽

Dynamics Simulation ◽

Dihydrogen Bond

Anomalous pressure dependence of the structure factor in 1,4-polybutadiene melts: A molecular dynamics simulation study

Physical Review E ◽

10.1103/physreve.70.011804 ◽

2004 ◽

Vol 70 (1) ◽

Cited By ~ 11

Author(s):

Dmitry Bedrov ◽

Grant D. Smith ◽

Wolfgang Paul

Keyword(s):

Molecular Dynamics ◽

Simulation Study ◽

Pressure Dependence ◽

Structure Factor ◽