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

2005 ◽  
Vol 410 (1-3) ◽  
pp. 54-58 ◽  
Author(s):  
Aiko Hayashi ◽  
Motoyuki Shiga ◽  
Masanori Tachikawa
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Path Integral ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Dihydrogen Bond

Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study

2014 ◽  
Vol 16 (33) ◽  
pp. 17458-17465 ◽  
Author(s):  
Rajdeep Singh Payal ◽  
Sundaram Balasubramanian
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Simulation Study ◽  
Molecular Hydrogen ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Dissolution of cellulose in ionic liquids involves breaking of its inter- and intra-molecular hydrogen bonding network, as seen through ab initio molecular dynamics simulations.

Geometric Isotope Effect on the N2H7+ Cation and N2H5− Anion by Ab Initio Path Integral Molecular Dynamics Simulation

ChemPhysChem ◽  
2008 ◽  
Vol 9 (3) ◽  
pp. 383-387 ◽  
Author(s):  
Hiroaki Ishibashi ◽  
Aiko Hayashi ◽  
Motoyuki Shiga ◽  
Masanori Tachikawa
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Isotope Effect ◽  
Path Integral ◽  
Dynamics Simulation

Two-body fragmentation of OCS3+: an ab initio molecular dynamics simulation study

2018 ◽  
Vol 51 (24) ◽  
pp. 245201
Author(s):  
Hongjiang Yang ◽  
Maomao Gong ◽  
Wenxiu Dong ◽  
Zhenjie Shen ◽  
Enliang Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics
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