Ab Initio Molecular Dynamics Study of Dissociative Chemisorption and Scattering of CO2 on Ni(100): Reactivity, Energy Transfer, Steering Dynamics, and Lattice Effects

Xueyao Zhou; Brian Kolb; Xuan Luo; Hua Guo; Bin Jiang

doi:10.1021/acs.jpcc.6b12686

Ab Initio Molecular Dynamics Study of Dissociative Chemisorption and Scattering of CO2 on Ni(100): Reactivity, Energy Transfer, Steering Dynamics, and Lattice Effects

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b12686 ◽

2017 ◽

Vol 121 (10) ◽

pp. 5594-5602 ◽

Cited By ~ 25

Author(s):

Xueyao Zhou ◽

Brian Kolb ◽

Xuan Luo ◽

Hua Guo ◽

Bin Jiang

Keyword(s):

Molecular Dynamics ◽

Energy Transfer ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Dissociative Chemisorption ◽

Lattice Effects

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Dissociative Chemisorption of Methane on Stepped Ir(332) Surface: Density Functional Theory and Ab Initio Molecular Dynamics Studies

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b04651 ◽

2019 ◽

Vol 123 (34) ◽

pp. 20893-20902 ◽

Cited By ~ 3

Author(s):

Xueyao Zhou ◽

Bin Jiang ◽

Hua Guo

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Ab Initio ◽

Surface Density ◽

Density Functional ◽

Ab Initio Molecular Dynamics ◽

Dissociative Chemisorption ◽

Functional Theory

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Dissociative chemisorption of methane on metal surfaces: Tests of dynamical assumptions using quantum models and ab initio molecular dynamics

The Journal of Chemical Physics ◽

10.1063/1.4891327 ◽

2014 ◽

Vol 141 (5) ◽

pp. 054102 ◽

Cited By ~ 71

Author(s):

Bret Jackson ◽

Francesco Nattino ◽

Geert-Jan Kroes

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Metal Surfaces ◽

Ab Initio Molecular Dynamics ◽

Dissociative Chemisorption ◽

Quantum Models

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Berichtigung: Ultrafast Energy Transfer to Liquid Water by Sub-Picosecond High-Intensity Terahertz Pulses: An Ab Initio Molecular Dynamics Study

Angewandte Chemie ◽

10.1002/ange.201408363 ◽

2014 ◽

Vol 126 (42) ◽

pp. 11300-11300

Author(s):

Pankaj Kr. Mishra ◽

Oriol Vendrell ◽

Robin Santra

Keyword(s):

Molecular Dynamics ◽

Energy Transfer ◽

Ab Initio ◽

Liquid Water ◽

High Intensity ◽

Ab Initio Molecular Dynamics ◽

Terahertz Pulses

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Communication: Energy transfer and reaction dynamics for DCl scattering on Au(111): An ab initio molecular dynamics study

The Journal of Chemical Physics ◽

10.1063/1.4956453 ◽

2016 ◽

Vol 145 (1) ◽

pp. 011102 ◽

Cited By ~ 22

Author(s):

Brian Kolb ◽

Hua Guo

Keyword(s):

Molecular Dynamics ◽

Energy Transfer ◽

Ab Initio ◽

Reaction Dynamics ◽

Ab Initio Molecular Dynamics

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Thermal Fluctuations on Förster Resonance Energy Transfer in Dyadic Solar Cell Sensitizers: A Combined Ab Initio Molecular Dynamics and TDDFT Investigation

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b04921 ◽

2015 ◽

Vol 119 (29) ◽

pp. 16490-16499 ◽

Cited By ~ 5

Author(s):

Rodrigo A. Urzúa-Leiva ◽

Sergio Rampino ◽

Ramiro Arratia-Perez ◽

Edoardo Mosconi ◽

Mariachiara Pastore ◽

...

Keyword(s):

Molecular Dynamics ◽

Energy Transfer ◽

Solar Cell ◽

Ab Initio ◽

Resonance Energy Transfer ◽

Resonance Energy ◽

Thermal Fluctuations ◽

Ab Initio Molecular Dynamics ◽

Förster Resonance Energy Transfer ◽

Förster Resonance

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Corrections to “Dissociative Chemisorption of Methane on Stepped Ir(332) Surface: Density Functional Theory and Ab Initio Molecular Dynamics Studies”

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b11255 ◽

2019 ◽

Vol 123 (51) ◽

pp. 31298-31298 ◽

Cited By ~ 1

Author(s):

Xueyao Zhou ◽

Bin Jiang ◽

Hua Guo

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Ab Initio ◽

Surface Density ◽

Density Functional ◽

Ab Initio Molecular Dynamics ◽

Dissociative Chemisorption ◽

Functional Theory

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Ultrafast Energy Transfer to Liquid Water by Sub-Picosecond High-Intensity Terahertz Pulses: An Ab Initio Molecular Dynamics Study

Angewandte Chemie International Edition ◽

10.1002/anie.201305991 ◽

2013 ◽

Vol 52 (51) ◽

pp. 13685-13687 ◽

Cited By ~ 13

Author(s):

Pankaj Kr. Mishra ◽

Oriol Vendrell ◽

Robin Santra

Keyword(s):

Molecular Dynamics ◽

Energy Transfer ◽

Ab Initio ◽

Liquid Water ◽

High Intensity ◽

Ab Initio Molecular Dynamics ◽

Terahertz Pulses

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Ultrafast Energy Transfer to Liquid Water by Sub-Picosecond High-Intensity Terahertz Pulses: An Ab Initio Molecular Dynamics Study

Angewandte Chemie ◽

10.1002/ange.201305991 ◽

2013 ◽

Vol 125 (51) ◽

pp. 13930-13932

Author(s):

Pankaj Kr. Mishra ◽

Oriol Vendrell ◽

Robin Santra

Keyword(s):

Molecular Dynamics ◽

Energy Transfer ◽

Ab Initio ◽

Liquid Water ◽

High Intensity ◽

Ab Initio Molecular Dynamics ◽

Terahertz Pulses

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Corrigendum: Ultrafast Energy Transfer to Liquid Water by Sub-Picosecond High-Intensity Terahertz Pulses: An Ab Initio Molecular Dynamics Study

Angewandte Chemie International Edition ◽

10.1002/anie.201408363 ◽

2014 ◽

Vol 53 (42) ◽

pp. 11120-11120 ◽

Cited By ~ 1

Author(s):

Pankaj Kr. Mishra ◽

Oriol Vendrell ◽

Robin Santra

Keyword(s):

Molecular Dynamics ◽

Energy Transfer ◽

Ab Initio ◽

Liquid Water ◽

High Intensity ◽

Ab Initio Molecular Dynamics ◽

Terahertz Pulses

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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