scholarly journals Scattering of a proton with the Li4 cluster: Non-adiabatic molecular dynamics description based on time-dependent density-functional theory

2012 ◽  
Vol 399 ◽  
pp. 130-134 ◽  
Author(s):  
A. Castro ◽  
M. Isla ◽  
José I. Martínez ◽  
J.A. Alonso
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

Time-Dependent Density Functional Theory Molecular Dynamics Simulations of Liquid Water Radiolysis

ChemPhysChem ◽  
2008 ◽  
Vol 9 (14) ◽  
pp. 2099-2103 ◽  
Author(s):  
Ivano Tavernelli ◽  
Marie-Pierre Gaigeot ◽  
Rodolphe Vuilleumier ◽  
Carlos Stia ◽  
Marie-Anne Hervé du Penhoat ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Density Functional ◽  
Time Dependent ◽  
Water Radiolysis ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Dependent Density

scholarly journals Characterization of β-turns by electronic circular dichroism spectroscopy: a coupled molecular dynamics and time-dependent density functional theory computational study

2020 ◽  
Vol 22 (3) ◽  
pp. 1611-1623
Author(s):  
Mattia Migliore ◽  
Andrea Bonvicini ◽  
Vincent Tognetti ◽  
Laure Guilhaudis ◽  
Marc Baaden ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Computational Study ◽  
Time Dependent ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Dependent Density

TDDFT coupled with molecular dynamics simulations are used for β-turn characterization by ECD spectroscopy.

scholarly journals Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase

Open Physics ◽  
2014 ◽  
Vol 12 (2) ◽  
Author(s):  
Pablo López-Tarifa ◽  
Marie-Anne Hervé du Penhoat ◽  
Rodophe Vuilleumier ◽  
Marie-Pierre Gaigeot ◽  
Ursula Rothlisberger ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Time Dependent ◽  
Dynamics Simulation ◽  
Functional Theory ◽  
Fragmentation Patterns ◽  
Doubly Charged ◽  
Dependent Density

AbstractWe use time-dependent density functional theory and Born-Oppenheimer molecular dynamics methods to investigate the fragmentation of doubly ionized uracil in gas phase. Different initial electronic excited states of the dication are obtained by removing electrons from different inner-shell orbitals of the neutral species. We show that shape-equivalent orbitals lead to very different fragmentation patterns revealing the importance of the intramolecular chemical environment. The results are in good agreement with ionion coincidence measurements of uracil collision with 100 keV protons.

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