First-principles and classical molecular dynamics simulation of shocked polymers

First Principles ◽

Dynamics Simulation ◽

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 ◽

Femtosecond Spectroscopy ◽

Inert Gases ◽

Dynamics Simulation ◽

Pump Probe ◽

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 ◽

Magnetic Fields ◽

Dynamics Simulation ◽

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 ◽

Dynamics Simulation ◽

Helical Peptides ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

The Interactions between High Temperature Water and Fe3O4(111) by First-Principles Molecular Dynamics Simulation

International Journal of Electrochemical Science ◽

10.20964/2018.03.71 ◽

2018 ◽

pp. 2430-2440 ◽

Cited By ~ 2

Author(s):

Haitao Wang ◽

Keyword(s):

Molecular Dynamics ◽

High Temperature ◽

First Principles ◽

Dynamics Simulation ◽

High Temperature Water ◽

Temperature Water ◽

Formation of Gold Nanowires with Impurities: A First-Principles Molecular Dynamics Simulation

Physical Review Letters ◽

10.1103/physrevlett.98.096102 ◽

2007 ◽

Vol 98 (9) ◽

Cited By ~ 25

Author(s):

Eduardo Anglada ◽

José A. Torres ◽

Félix Yndurain ◽

José M. Soler

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Dynamics Simulation ◽

Gold Nanowires ◽

Insight into the Solvation Structure of Tetraglyme-Based Electrolytes via First-Principles Molecular Dynamics Simulation

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b07098 ◽

2018 ◽

Vol 122 (43) ◽

pp. 10014-10022 ◽

Cited By ~ 4

Author(s):

Yang Sun ◽

Ikutaro Hamada

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Dynamics Simulation ◽

Solvation Structure ◽

Insight Into ◽

Hybrid Quantum Classical Molecular Dynamics Simulation of the Proton-Transfer Reaction of HO-with HBr in Aqueous Clusters

The Journal of Physical Chemistry A ◽

10.1021/jp983678y ◽

1999 ◽

Vol 103 (26) ◽

pp. 5105-5112 ◽

Cited By ~ 12

Author(s):

M. Dolores Elola ◽

Dario A. Estrin ◽

Daniel Laria

Keyword(s):

Molecular Dynamics ◽

Proton Transfer ◽

Transfer Reaction ◽

Proton Transfer Reaction ◽

Dynamics Simulation ◽

Hydration of Lanthanide Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation Study

The Journal of Physical Chemistry B ◽

10.1021/jp105590h ◽

2010 ◽

Vol 114 (47) ◽

pp. 15590-15597 ◽

Cited By ~ 52

Author(s):

Cesar Beuchat ◽

Daniel Hagberg ◽

Riccardo Spezia ◽

Laura Gagliardi

Keyword(s):

Molecular Dynamics ◽

Simulation Study ◽

Quantum Chemical ◽

Dynamics Simulation ◽

Classical Molecular Dynamics ◽

Lanthanide Chloride ◽

Chloride Salts

Thermal decomposition behaviour of RDX by first-principles molecular dynamics simulation

Molecular Simulation ◽

10.1080/08927020802162892 ◽

2008 ◽

Vol 34 (10-15) ◽

pp. 961-965 ◽

Cited By ~ 6

Author(s):

Jingcheng Xu ◽

Jijun Zhao ◽

Lizhong Sun

Keyword(s):

Molecular Dynamics ◽

Thermal Decomposition ◽

First Principles ◽

Dynamics Simulation ◽

Thermal Decomposition Behaviour ◽

Decomposition Behaviour ◽

Influence of the size and charge of gold nanoclusters on complexation with siRNA: a molecular dynamics simulation study

Physical Chemistry Chemical Physics ◽

10.1039/c5cp05034k ◽

2015 ◽

Vol 17 (45) ◽

pp. 30307-30317 ◽

Cited By ~ 9

Author(s):

Sathish Kumar Mudedla ◽

Ettayapuram Ramaprasad Azhagiya Singam ◽

Kanagasabai Balamurugan ◽

Venkatesan Subramanian

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Simulation Study ◽

Gold Nanoclusters ◽

Dynamics Simulation ◽

Classical Molecular Dynamics ◽

Dynamics Simulations ◽

Positively Charged

The complexation of siRNA with positively charged gold nanoclusters has been studied using classical molecular dynamics simulations.