An ab initio path integral molecular dynamics study of double proton transfer in the formic acid dimer

1998 ◽  
Vol 109 (13) ◽  
pp. 5290-5299 ◽  
Author(s):  
Shinichi Miura ◽  
Mark E. Tuckerman ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Proton Transfer ◽  
Formic Acid ◽  
Ab Initio ◽  
Path Integral ◽  
Double Proton Transfer

Solvent Dependence of Double Proton Transfer in the Formic Acid–Formamidine Complex: Path Integral Molecular Dynamics Investigation

2017 ◽  
Vol 121 (39) ◽  
pp. 7324-7334 ◽  
Author(s):  
Nawee Kungwan ◽  
Chanisorn Ngaojampa ◽  
Yudai Ogata ◽  
Tsutomu Kawatsu ◽  
Yuki Oba ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Proton Transfer ◽  
Formic Acid ◽  
Path Integral ◽  
Double Proton Transfer ◽  
Solvent Dependence

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

scholarly journals Spectroscopy and dynamics of double proton transfer in formic acid dimer

2016 ◽  
Vol 18 (35) ◽  
pp. 24654-24662 ◽  
Author(s):  
Kasper Mackeprang ◽  
Zhen-Hao Xu ◽  
Zeina Maroun ◽  
Markus Meuwly ◽  
Henrik G. Kjaergaard
Keyword(s):  
Molecular Dynamics ◽  
Infrared Spectrum ◽  
Proton Transfer ◽  
Formic Acid ◽  
Double Proton Transfer

An illustration of the changes in the experimental and molecular dynamics simulated infrared spectrum of formic acid dimer upon deuteration.

Targeted Car–Parrinello molecular dynamics: Elucidating double proton transfer in formic acid dimer

2005 ◽  
Vol 122 (5) ◽  
pp. 054112 ◽  
Author(s):  
Phineus R. L. Markwick ◽  
Nikos L. Doltsinis ◽  
Dominik Marx
Keyword(s):  
Molecular Dynamics ◽  
Proton Transfer ◽  
Formic Acid ◽  
Double Proton Transfer

scholarly journals Car–Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bonds in the crystals of benzoylacetone and dideuterobenzoylacetone

2014 ◽  
Vol 16 (42) ◽  
pp. 23026-23037 ◽  
Author(s):  
Piotr Durlak ◽  
Zdzisław Latajka
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Path Integral ◽  
Molecular Crystal ◽  
Short Hydrogen Bond ◽  
Deuterated Analogue ◽  
Dynamics Simulations ◽  
Intramolecular Hydrogen

The dynamics of the intramolecular short hydrogen bond in the molecular crystal of benzoylacetone and its deuterated analogue are investigated using ab initio molecular dynamics simulations.

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