Proton Motion and Proton Transfer in the Formic Acid Dimer and in 5,8-Dihydroxy-1,4-naphthoquinone: A PAW Molecular Dynamics Study

1999 ◽  
pp. 87-101 ◽  
Author(s):  
Katharina Wolf ◽  
Alexandra Simperler ◽  
Werner Mikenda
Keyword(s):  
Molecular Dynamics ◽  
Proton Transfer ◽  
Formic Acid

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

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
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