Nuclear quantum and H/D isotope effects on three‐centered bonding diborane: Path integral molecular dynamics simulations

2020 ◽  
Vol 120 (10) ◽  
Author(s):  
Rathawat Daengngern ◽  
Osamu Kobayashi ◽  
Nawee Kungwan ◽  
Chanisorn Ngaojampa ◽  
Masanori Tachikawa
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Path Integral ◽  
Isotope Effects ◽  
Dynamics Simulations

scholarly journals “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer

2015 ◽  
Vol 17 (22) ◽  
pp. 14355-14359 ◽  
Author(s):  
Thomas Spura ◽  
Hossam Elgabarty ◽  
Thomas D. Kühne
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Path Integral ◽  
Effective Potential ◽  
Water Dimer ◽  
Coupled Cluster ◽  
Single Well ◽  
Cluster Path ◽  
Dynamics Simulations ◽  
Nuclear Quantum Effects

“On-the-fly” coupled cluster-based path-integral molecular dynamics simulations predict that the effective potential of the protonated water–dimer has a single-well only.

Theoretical study on the mechanism of double proton transfer in porphycene by path-integral molecular dynamics simulations

2010 ◽  
Vol 496 (1-3) ◽  
pp. 14-19 ◽  
Author(s):  
Takehiro Yoshikawa ◽  
Shuichi Sugawara ◽  
Toshiyuki Takayanagi ◽  
Motoyuki Shiga ◽  
Masanori Tachikawa
Keyword(s):  
Molecular Dynamics ◽  
Proton Transfer ◽  
Molecular Dynamics Simulations ◽  
Path Integral ◽  
Theoretical Study ◽  
Double Proton Transfer ◽  
Dynamics Simulations
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