ScienceGate
Advanced Search
Author Search
Journal Finder
Blog
Sign in / Sign up
ScienceGate
Search
Author Search
Journal Finder
Blog
Sign in / Sign up
Ab initio Molecular Dynamics Simulations of Biologically Relevant Systems
ChemInform
◽
10.1002/chin.200713275
◽
2007
◽
Vol 38
(13)
◽
Author(s):
Alessandra Magistrato
◽
Paolo Carloni
Keyword(s):
Molecular Dynamics
◽
Ab Initio
◽
Molecular Dynamics Simulations
◽
Ab Initio Molecular Dynamics
◽
Biologically Relevant
◽
Dynamics Simulations
Download Full-text
Related Documents
Cited By
References
Ab Initio Molecular Dynamics Simulations of Biologically Relevant Systems
Handbook of Materials Modeling
◽
10.1007/1-4020-3286-2_14
◽
2005
◽
pp. 259-274
Author(s):
Alessandra Magistrate
◽
Paolo Carloni
Keyword(s):
Molecular Dynamics
◽
Ab Initio
◽
Molecular Dynamics Simulations
◽
Ab Initio Molecular Dynamics
◽
Biologically Relevant
◽
Dynamics Simulations
Download Full-text
Ab Initio Molecular Dynamics Simulations of Biologically Relevant Systems
Handbook of Materials Modeling
◽
10.1007/978-1-4020-3286-8_14
◽
2005
◽
pp. 259-274
Author(s):
Alessandra Magistrate
◽
Paolo Carloni
Keyword(s):
Molecular Dynamics
◽
Ab Initio
◽
Molecular Dynamics Simulations
◽
Ab Initio Molecular Dynamics
◽
Biologically Relevant
◽
Dynamics Simulations
Download Full-text
Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations
Molecular Physics
◽
10.1080/002689700162045
◽
2000
◽
Vol 98
(11)
◽
pp. 701-707
Author(s):
Alessandro Sergi, Mauro Ferrario, Francesco Bu
Keyword(s):
Molecular Dynamics
◽
Ab Initio
◽
Molecular Dynamics Simulations
◽
Ab Initio Molecular Dynamics
◽
Dynamics Simulations
Download Full-text
Thermodynamic stability of magnetic states of monovacancy in graphene revealed by ab initio molecular dynamics simulations
Scientific Reports
◽
10.1038/s41598-018-37333-9
◽
2019
◽
Vol 9
(1)
◽
Cited By ~ 3
Author(s):
Fei Gao
◽
Shiwu Gao
Keyword(s):
Molecular Dynamics
◽
Ab Initio
◽
Molecular Dynamics Simulations
◽
Thermodynamic Stability
◽
Ab Initio Molecular Dynamics
◽
Dynamics Simulations
◽
Magnetic States
Download Full-text
The Nature of [PdCl2(C2H4)(H2O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations
Chemistry - A European Journal
◽
10.1002/chem.201102138
◽
2012
◽
Vol 18
(18)
◽
pp. 5612-5619
◽
Cited By ~ 25
Author(s):
Gábor Kovács
◽
András Stirling
◽
Agustí Lledós
◽
Gregori Ujaque
Keyword(s):
Molecular Dynamics
◽
Ab Initio
◽
Molecular Dynamics Simulations
◽
Active Species
◽
Ab Initio Molecular Dynamics
◽
Dynamics Simulations
Download Full-text
Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys
2006 HPCMP Users Group Conference (HPCMP-UGC'06)
◽
10.1109/hpcmp-ugc.2006.1
◽
2006
◽
Author(s):
Mark Asta
◽
Dallas Trinkle
◽
Christopher Woodward
Keyword(s):
Molecular Dynamics
◽
Ab Initio
◽
Molecular Dynamics Simulations
◽
Ab Initio Molecular Dynamics
◽
Dynamics Simulations
Download Full-text
Time-temperature-transformation and continuous-heating-transformation diagrams of GeSb2Te4 from nanosecond-long ab initio molecular dynamics simulations
Acta Materialia
◽
10.1016/j.actamat.2016.09.011
◽
2016
◽
Vol 121
◽
pp. 257-265
◽
Cited By ~ 11
Author(s):
Kewu Bai
◽
Teck L. Tan
◽
Paulo S. Branicio
◽
Michael B. Sullivan
Keyword(s):
Molecular Dynamics
◽
Ab Initio
◽
Molecular Dynamics Simulations
◽
Ab Initio Molecular Dynamics
◽
Continuous Heating
◽
Temperature Transformation
◽
Transformation Diagrams
◽
Dynamics Simulations
Download Full-text
Composition dependence of the structure and the electronic states of liquid K-Pb alloys: ab initio molecular-dynamics simulations
Journal of Physics Condensed Matter
◽
10.1088/0953-8984/11/28/301
◽
1999
◽
Vol 11
(28)
◽
pp. 5387-5398
◽
Cited By ~ 10
Author(s):
Y Senda
◽
F Shimojo
◽
K Hoshino
Keyword(s):
Molecular Dynamics
◽
Ab Initio
◽
Molecular Dynamics Simulations
◽
Composition Dependence
◽
Electronic States
◽
Ab Initio Molecular Dynamics
◽
Dynamics Simulations
Download Full-text
Structural evolution and atomic diffusion behavior in the Ce70Al10Cu20 melt under compression: A theoretical study using ab-initio molecular dynamics simulations
Journal of Applied Physics
◽
10.1063/1.4993647
◽
2017
◽
Vol 122
(13)
◽
pp. 135106
◽
Cited By ~ 1
Author(s):
Dongdong Li
◽
Heng Chen
◽
Xiaorui Sun
◽
Bingyan Qu
◽
Rulong Zhou
◽
...
Keyword(s):
Molecular Dynamics
◽
Ab Initio
◽
Molecular Dynamics Simulations
◽
Theoretical Study
◽
Structural Evolution
◽
Ab Initio Molecular Dynamics
◽
Atomic Diffusion
◽
Diffusion Behavior
◽
Dynamics Simulations
Download Full-text
Ab Initio Molecular Dynamics Simulations of Ionic Liquids
Annual Reports in Computational Chemistry
◽
10.1016/bs.arcc.2018.08.001
◽
2018
◽
pp. 95-122
Author(s):
Jindal K. Shah
Keyword(s):
Molecular Dynamics
◽
Ionic Liquids
◽
Ab Initio
◽
Molecular Dynamics Simulations
◽
Ab Initio Molecular Dynamics
◽
Dynamics Simulations
Download Full-text
Sign in / Sign up
Close
Export Citation Format
Close
Share Document
Close