Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO→H2+CO: Direct classical trajectory calculations by MP2 and density functional theory

2000 ◽  
Vol 113 (22) ◽  
pp. 10062-10067 ◽  
Author(s):  
Xiaosong Li ◽  
John M. Millam ◽  
H. Bernhard Schlegel
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Classical Trajectory ◽  
Ab Initio Molecular Dynamics ◽  
Functional Theory ◽  
Trajectory Calculations

scholarly journals Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

Open Physics ◽  
2013 ◽  
Vol 11 (9) ◽  
Author(s):  
Basile Curchod ◽  
Thomas Penfold ◽  
Ursula Rothlisberger ◽  
Ivano Tavernelli
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Linear Response ◽  
Quantum Dynamics ◽  
Density Functional ◽  
Classical Trajectory ◽  
Ab Initio Molecular Dynamics ◽  
Nuclear Forces ◽  
Functional Theory

AbstractWe review our recent work on ab initio nonadiabatic molecular dynamics, based on linear-response timedependent density functional theory for the calculation of the nuclear forces, potential energy surfaces, and nonadiabatic couplings. Furthermore, we describe how nuclear quantum dynamics beyond the Born-Oppenheimer approximation can be performed using quantum trajectories. Finally, the coupling and control of an external electromagnetic field with mixed quantum/classical trajectory surface hopping is discussed.

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

scholarly journals Unexpectedly Large Couplings Between Orthogonal Units in Anthraquinone Polymers

2019 ◽  
Author(s):  
Rocco Peter Fornari ◽  
Piotr de Silva
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Lone Pair ◽  
Localized States ◽  
Ab Initio Molecular Dynamics ◽  
Coupling Mechanism ◽  
Functional Theory ◽  
Pi Interactions

Directly linked polyanthraquinones have relatively large electronic couplings between charge-localized states despite near-orthogonality of the monomer units. By using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations, we investigate this unusual coupling mechanism and show that this is due to strong lone pair-pi interactions, which are maximized around orthogonal conformations. We find that such materials are largely resilient to dynamic disorder and are promising for organic electronics applications.

scholarly journals Ab initio molecular dynamics studies of formic acid dimer colliding with liquid water

2018 ◽  
Vol 20 (36) ◽  
pp. 23717-23725 ◽  
Author(s):  
Vesa Hänninen ◽  
Garold Murdachaew ◽  
Gilbert M. Nathanson ◽  
R. Benny Gerber ◽  
Lauri Halonen
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Formic Acid ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Functional Theory ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations of formic acid (FA) dimer colliding with liquid water at 300 K have been performed using density functional theory.

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