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Journal Articles

Probabilistic microkinetic modeling: Species balance equations for a catalyst surface containing multiple short-range order parameters to capture spatial correlations

Aditya Kumar, Abhijit Chatterjee

J. Chem. Phys. 160, 204107 (2024)

https://doi.org/10.1063/5.0209343

Published: May 2024

View articletitled, Probabilistic microkinetic modeling: Species balance equations for a catalyst surface containing multiple short-range order parameters to capture spatial correlations

Journal Articles

Unraveling the collinearity in short-range order parameters for lattice configurations arising from topological constraints

Abhijit Chatterjee

J. Chem. Phys. 160, 204101 (2024)

https://doi.org/10.1063/5.0204813

Published: May 2024

View articletitled, Unraveling the collinearity in short-range order parameters for lattice configurations arising from topological constraints

Includes: Supplementary data

Journal Articles

Thermodynamic calculations using reverse Monte Carlo: Simultaneously tuning multiple short-range order parameters for 2D lattice adsorption problem

Suhail Haque, Abhijit Chatterjee

J. Chem. Phys. 159, 104106 (2023)

https://doi.org/10.1063/5.0165182

Published: September 2023

View articletitled, Thermodynamic calculations using reverse Monte Carlo: Simultaneously tuning multiple short-range order parameters for 2D lattice adsorption problem

Journal Articles

A probabilistic microkinetic modeling framework for catalytic surface reactions

Aditya Kumar, Abhijit Chatterjee

J. Chem. Phys. 158, 024109 (2023)

https://doi.org/10.1063/5.0132877

Published: January 2023

View articletitled, A probabilistic microkinetic modeling framework for catalytic surface reactions

Journal Articles

Evaluation of low temperature response of HgCdTe quantum dot based MWIR FPA

Abhijit Chatterjee, Naresh Babu, K. S. R. Koteswara Rao

AIP Conf. Proc. 2235, 020033 (2020)

https://doi.org/10.1063/5.0007505

Published: May 2020

View articletitled, Evaluation of low temperature response of HgCdTe quantum dot based MWIR FPA

Journal Articles

High mobility and high thermoelectric power factor in epitaxial ScN thin films deposited with plasma-assisted molecular beam epitaxy

Dheemahi Rao, Bidesh Biswas, Eduardo Flores, Abhijit Chatterjee, Magnus Garbrecht, Yee Rui Koh, Vijay Bhatia, Ashalatha Indiradevi Kamalasanan Pillai, Patrick E. Hopkins, Marisol Martin-Gonzalez, Bivas Saha

Appl. Phys. Lett. 116, 152103 (2020)

https://doi.org/10.1063/5.0004761

Published: April 2020

View articletitled, High mobility and high thermoelectric power factor in epitaxial ScN thin films deposited with plasma-assisted molecular beam epitaxy

Includes: Supplementary data

Journal Articles

Speed-up of Monte Carlo simulations by preparing starting off-lattice structures that are close to equilibrium

Gargi Agrahari, Abhijit Chatterjee

J. Chem. Phys. 152, 044102 (2020)

https://doi.org/10.1063/1.5131303

Published: January 2020

View articletitled, Speed-up of Monte Carlo simulations by preparing starting off-lattice structures that are close to equilibrium

Includes: Supplementary data

Journal Articles

Uncertainty quantification for Markov state models of biomolecules constructed using rare event acceleration techniques

Swati Bhattacharya, Abhijit Chatterjee

J. Chem. Phys. 150, 044106 (2019)

https://doi.org/10.1063/1.5066278

Published: January 2019

View articletitled, Uncertainty quantification for Markov state models of biomolecules constructed using rare event acceleration techniques

Includes: Supplementary data

Journal Articles

A new class of enhanced kinetic sampling methods for building Markov state models

Arti Bhoutekar, Susmita Ghosh, Swati Bhattacharya, Abhijit Chatterjee

J. Chem. Phys. 147, 152702 (2017)

https://doi.org/10.1063/1.4984932

Published: June 2017

View articletitled, A new class of enhanced kinetic sampling methods for building Markov state models

Includes: Supplementary data

Journal Articles

Estimating Arrhenius parameters using temperature programmed molecular dynamics

Venkataramana Imandi, Abhijit Chatterjee

J. Chem. Phys. 145, 034104 (2016)

https://doi.org/10.1063/1.4958834

Published: July 2016

View articletitled, Estimating Arrhenius parameters using temperature programmed molecular dynamics

Journal Articles

Interactions between photoexcited NIR emitting CdHgTe quantum dots and graphene oxide

Amardeep M. Jagtap, Vaibhav Varade, Bharathi Konkena, K. P. Ramesh, Abhijit Chatterjee, Arup Banerjee, Naresh Babu Pendyala, K. S. R. Koteswara Rao

J. Appl. Phys. 119, 074306 (2016)

https://doi.org/10.1063/1.4942018

Published: February 2016

View articletitled, Interactions between photoexcited NIR emitting CdHgTe quantum dots and graphene oxide

Journal Articles

Uncertainty in a Markov state model with missing states and rates: Application to a room temperature kinetic model obtained using high temperature molecular dynamics

Abhijit Chatterjee, Swati Bhattacharya

J. Chem. Phys. 143, 114109 (2015)

https://doi.org/10.1063/1.4930976

Published: September 2015

View articletitled, Uncertainty in a Markov state model with missing states and rates: Application to a room temperature kinetic model obtained using high temperature molecular dynamics

Includes: Supplementary data

Journal Articles

Accelerating rare events while overcoming the low-barrier problem using a temperature program

Srikanth Divi, Abhijit Chatterjee

J. Chem. Phys. 140, 184115 (2014)

https://doi.org/10.1063/1.4875476

Published: May 2014

View articletitled, Accelerating rare events while overcoming the low-barrier problem using a temperature program

Journal Articles

Building a kinetic Monte Carlo model with a chosen accuracy

Vijesh J. Bhute, Abhijit Chatterjee

J. Chem. Phys. 138, 244112 (2013)

https://doi.org/10.1063/1.4812319

Published: June 2013

View articletitled, Building a kinetic Monte Carlo model with a chosen accuracy

Journal Articles

Accuracy of a Markov state model generated by searching for basin escape pathways

Vijesh J. Bhute, Abhijit Chatterjee

J. Chem. Phys. 138, 084103 (2013)

https://doi.org/10.1063/1.4792439

Published: February 2013

View articletitled, Accuracy of a Markov state model generated by searching for basin escape pathways

Journal Articles

An off-lattice, self-learning kinetic Monte Carlo method using local environments

Dhrubajit Konwar, Vijesh J. Bhute, Abhijit Chatterjee

J. Chem. Phys. 135, 174103 (2011)

https://doi.org/10.1063/1.3657834

Published: November 2011

View articletitled, An off-lattice, self-learning kinetic Monte Carlo method using local environments

Journal Articles

Accurate acceleration of kinetic Monte Carlo simulations through the modification of rate constants

Abhijit Chatterjee, Arthur F. Voter

J. Chem. Phys. 132, 194101 (2010)

https://doi.org/10.1063/1.3409606

Published: May 2010

View articletitled, Accurate acceleration of kinetic Monte Carlo simulations through the modification of rate constants

Journal Articles

Coarse-grained kinetic Monte Carlo models: Complex lattices, multicomponent systems, and homogenization at the stochastic level

Stuart D. Collins, Abhijit Chatterjee, Dionisios G. Vlachos

J. Chem. Phys. 129, 184101 (2008)

https://doi.org/10.1063/1.3005225

Published: November 2008

View articletitled, Coarse-grained kinetic Monte Carlo models: Complex lattices, multicomponent systems, and homogenization at the stochastic level

Journal Articles

Continuum mesoscopic framework for multiple interacting species and processes on multiple site types and/or crystallographic planes

Abhijit Chatterjee, Dionisios G. Vlachos

J. Chem. Phys. 127, 034705 (2007)

https://doi.org/10.1063/1.2748755

Published: July 2007

View articletitled, Continuum mesoscopic framework for multiple interacting species and processes on multiple site types and/or crystallographic planes

Journal Articles

Multiscale spatial Monte Carlo simulations: Multigriding, computational singular perturbation, and hierarchical stochastic closures

Abhijit Chatterjee, Dionisios G. Vlachos

J. Chem. Phys. 124, 064110 (2006)

https://doi.org/10.1063/1.2166380

Published: February 2006

View articletitled, Multiscale spatial Monte Carlo simulations: Multigriding, computational singular perturbation, and hierarchical stochastic closures

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Probabilistic microkinetic modeling: Species balance equations for a catalyst surface containing multiple short-range order parameters to capture spatial correlations

Unraveling the collinearity in short-range order parameters for lattice configurations arising from topological constraints

Thermodynamic calculations using reverse Monte Carlo: Simultaneously tuning multiple short-range order parameters for 2D lattice adsorption problem

A probabilistic microkinetic modeling framework for catalytic surface reactions

Evaluation of low temperature response of HgCdTe quantum dot based MWIR FPA

High mobility and high thermoelectric power factor in epitaxial ScN thin films deposited with plasma-assisted molecular beam epitaxy

Speed-up of Monte Carlo simulations by preparing starting off-lattice structures that are close to equilibrium

Uncertainty quantification for Markov state models of biomolecules constructed using rare event acceleration techniques

A new class of enhanced kinetic sampling methods for building Markov state models

Estimating Arrhenius parameters using temperature programmed molecular dynamics

Interactions between photoexcited NIR emitting CdHgTe quantum dots and graphene oxide

Uncertainty in a Markov state model with missing states and rates: Application to a room temperature kinetic model obtained using high temperature molecular dynamics

Accelerating rare events while overcoming the low-barrier problem using a temperature program

Building a kinetic Monte Carlo model with a chosen accuracy

Accuracy of a Markov state model generated by searching for basin escape pathways

An off-lattice, self-learning kinetic Monte Carlo method using local environments

Accurate acceleration of kinetic Monte Carlo simulations through the modification of rate constants

Coarse-grained kinetic Monte Carlo models: Complex lattices, multicomponent systems, and homogenization at the stochastic level

Continuum mesoscopic framework for multiple interacting species and processes on multiple site types and/or crystallographic planes

Multiscale spatial Monte Carlo simulations: Multigriding, computational singular perturbation, and hierarchical stochastic closures

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