Ultrafast structural molecular dynamics investigated with 2D infrared spectroscopy methods

2017 ◽  
pp. 113-205 ◽  
Author(s):  
Jan Philip Kraack
Keyword(s):  
Molecular Dynamics ◽  
Infrared Spectroscopy

Melting of Hydrogen Bonds in Uracil Derivatives Probed by Infrared Spectroscopy and ab Initio Molecular Dynamics

2012 ◽  
Vol 116 (15) ◽  
pp. 4626-4633 ◽  
Author(s):  
Zsolt Szekrényes ◽  
Katalin Kamarás ◽  
György Tarczay ◽  
Anna Llanes-Pallás ◽  
Tomas Marangoni ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Infrared Spectroscopy ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Uracil Derivatives

Investigation of Water Structure in Nafion Membranes by Infrared Spectroscopy and Molecular Dynamics Simulation

2009 ◽  
Vol 113 (3) ◽  
pp. 632-639 ◽  
Author(s):  
Detlef W. M. Hofmann ◽  
Liudmila Kuleshova ◽  
Bruno D’Aguanno ◽  
Vito Di Noto ◽  
Enrico Negro ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Infrared Spectroscopy ◽  
Molecular Dynamics Simulation ◽  
Water Structure ◽  
Dynamics Simulation ◽  
Nafion Membranes

Solvent dependent and independent motions of CO–horseradish peroxidase examined by infrared spectroscopy and molecular dynamics calculations

2003 ◽  
Vol 106 (1) ◽  
pp. 1-14 ◽  
Author(s):  
Andras D Kaposi ◽  
Ninad V Prabhu ◽  
Sergio D Dalosto ◽  
Kim A Sharp ◽  
W.W Wright ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Infrared Spectroscopy ◽  
Horseradish Peroxidase ◽  
Molecular Dynamics Calculations

scholarly journals Evidence of Nanostructure Development from the Molecular Dynamics of Poly(pentamethylene 2,5- Furanoate)

2020 ◽  
Author(s):  
Daniel E Martínez-Tong ◽  
Michelina Soccio ◽  
Beatriz Robles-Hernández ◽  
Giulia Guidotti ◽  
Massimo Gazzano ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Infrared Spectroscopy ◽  
Dielectric Spectroscopy ◽  
Thermal History ◽  
Point Of View ◽  
The Other ◽  
Thermal Treatments ◽  
Broadband Dielectric Spectroscopy ◽  
Molecular Origin ◽  
Structural Point

<div><div><div><p>We report on the molecular origin of poly(pentamethylene 2,5-furanoate) particular physical properties. From the structural point of view we found this polymer can develop crystallinity when stored at room conditions for months. On the other hand, we used broadband dielectric spectroscopy (BDS) measurements, to analyze in very detail the local and segmental molecular dynamics of the material subjected to several thermal treatments. In this way we evidenced that the molecular dynamics are sensitive to thermal history over a broad temperature range. This behavior has been attributed to possible inter-chain interactions detected via infrared spectroscopy and rheology measurements in the non-crystallized polymer.</p></div></div></div>

scholarly journals Structural dynamics of an excited donor–acceptor complex from ultrafast polarized infrared spectroscopy, molecular dynamics simulations, and quantum chemical calculations

2019 ◽  
Vol 21 (22) ◽  
pp. 11797-11809 ◽  
Author(s):  
Christopher A. Rumble ◽  
Eric Vauthey
Keyword(s):  
Molecular Dynamics ◽  
Infrared Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Structural Dynamics ◽  
Quantum Chemical ◽  
Large Scale ◽  
Acceptor Complex ◽  
Polarized Infrared Spectroscopy ◽  
Donor Acceptor ◽  
Dynamics Simulations

Infrared anisotropy experiments and mixed quantum/classical computations demonstrate large scale reorientation following excitation of a donor/acceptor complex.

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