Estimating Arrhenius parameters using temperature programmed molecular dynamics

The Journal of Chemical Physics ◽

10.1063/1.4958834 ◽

2016 ◽

Vol 145 (3) ◽

pp. 034104 ◽

Author(s):

Venkataramana Imandi ◽

Abhijit Chatterjee

Keyword(s):

Molecular Dynamics ◽

Arrhenius Parameters ◽

Temperature Programmed

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An algorithm for estimating kinetic parameters of atomistic rare events using finite-time temperature programmed molecular dynamics trajectories

Computer Physics Communications ◽

10.1016/j.cpc.2021.107828 ◽

2021 ◽

Vol 262 ◽

pp. 107828

Author(s):

Saurabh Shivpuje ◽

Manish Kumawat ◽

Abhijit Chatterjee

Keyword(s):

Molecular Dynamics ◽

Kinetic Parameters ◽

Finite Time ◽

Rare Events ◽

Temperature Programmed

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Accelerating rare events using temperature programmed molecular dynamics: a review

Molecular Simulation ◽

10.1080/08927022.2019.1619929 ◽

2019 ◽

Vol 45 (14-15) ◽

pp. 1295-1303

Author(s):

Saurabh Shivpuje ◽

Methary Jaipal ◽

Abhijit Chatterjee

Keyword(s):

Molecular Dynamics ◽

Rare Events ◽

Temperature Programmed

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D2O Water Interaction with Textured Carboxylic Acid-Terminated Monolayer Surfaces Characterized by Temperature-Programmed Desorption and Molecular Dynamics

The Journal of Physical Chemistry C ◽

10.1021/jp9064642 ◽

2010 ◽

Vol 114 (3) ◽

pp. 1570-1579 ◽

Author(s):

Ronald L. Grimm ◽

Douglas J. Tobias ◽

John C. Hemminger

Keyword(s):

Molecular Dynamics ◽

Carboxylic Acid ◽

Temperature Programmed Desorption ◽

Water Interaction ◽

Temperature Programmed

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Investigation of the CO Binding Strength on CO2 to CO Catalysts using Temperature Programmed Desorption and ab initio Molecular Dynamics

10.29363/nanoge.ecocat.2020.024 ◽

2020 ◽

Author(s):

Sudarshan Vijay ◽

Thomas Hogg ◽

Johan Ehlers ◽

Henrik Kristoffersen ◽

Yu Katayama ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Temperature Programmed Desorption ◽

Ab Initio Molecular Dynamics ◽

Binding Strength ◽

Co Catalysts ◽

Temperature Programmed

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Interaction between Water Molecules and Zinc Sulfide Nanoparticles Studied by Temperature-Programmed Desorption and Molecular Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/jp0688916 ◽

2007 ◽

Vol 111 (23) ◽

pp. 5008-5014 ◽

Author(s):

Hengzhong Zhang ◽

James R. Rustad ◽

Jillian F. Banfield

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Zinc Sulfide ◽

Temperature Programmed Desorption ◽

Water Molecules ◽

Zinc Sulfide Nanoparticles ◽

Temperature Programmed ◽

Dynamics Simulations

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Accelerating rare events and building kinetic Monte Carlo models using temperature programmed molecular dynamics

Journal of Materials Research ◽

10.1557/jmr.2017.460 ◽

2017 ◽

Vol 33 (7) ◽

pp. 835-846 ◽

Author(s):

Abhijit Chatterjee

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Rare Events ◽

Kinetic Monte Carlo ◽

Temperature Programmed ◽

Abstract

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TPMD Toolkit: A toolkit for studying rate processes using molecular dynamics trajectories and performing temperature programmed molecular dynamics calculations

Computer Physics Communications ◽

10.1016/j.cpc.2021.108177 ◽

2021 ◽

pp. 108177

Author(s):

Saurabh Shivpuje ◽

Abhijit Chatterjee

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Calculations ◽

Rate Processes ◽

Temperature Programmed

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Nonequilibrium Molecular Dynamics

10.1017/9781139017848 ◽

2017 ◽

Author(s):

Billy D. Todd ◽

Peter J. Daivis

Keyword(s):

Molecular Dynamics ◽

Nonequilibrium Molecular Dynamics

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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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Tracer diffusion in perfectly aligned liquid crystalline phases Kinetic theory and molecular dynamics simulations

Molecular Physics ◽

10.1080/00268979709482789 ◽

1997 ◽

Vol 91 (6) ◽

pp. 993-1003 ◽

Author(s):

ANJALI KHARE ◽

DAVID KOFKE ◽

GLENN EVANS

Keyword(s):

Molecular Dynamics ◽

Kinetic Theory ◽

Molecular Dynamics Simulations ◽

Liquid Crystalline ◽

Tracer Diffusion ◽

Crystalline Phases ◽

Liquid Crystalline Phases ◽

Dynamics Simulations

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