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.

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

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

Dimers of formic acid: Structures, stability, and double proton transfer

2017 ◽  
Vol 147 (4) ◽  
pp. 044312 ◽  
Author(s):  
Paola Farfán ◽  
Andrea Echeverri ◽  
Estefanía Diaz ◽  
Juan David Tapia ◽  
Sara Gómez ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Formic Acid ◽  
Double Proton Transfer

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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