Unraveling the collinearity in short-range order parameters for lattice configurations arising from topological constraints, A Chatterjee, The Journal of Chemical Physics, Invited article for the special issue on “Monte Carlo methods, 70 years after Metropolis et al. (1953)”, 2024

Probabilistic microkinetic modeling: Species balance equations for a catalyst surface containing multiple short-range order parameters to capture spatial correlations, A Kumar, A Chatterjee, The Journal of Chemical Physics, 2024

Atomistic-scale insights into hydrogen diffusion barrier in nickel hydride: Complex interplay between short- and long-range hydrogen arrangement and hydrogen concentration, S Singha, A Chatterjee, Computational Material Science, 2024

Quantifying disorder in a protein by mapping its locally correlated structure and kinetics, N Fazeel, A Chatterjee, S Bhattacharya, The Journal of Physical Chemistry B, 2024

Thermodynamic calculations using reverse Monte Carlo: A computational workflow for accelerated construction of phase diagrams for metal hydrides, S Rana, D Monder, A Chatterjee, Computational Material Science, 233, 112727, 2024

Emergent ionic conduction in aliovalently-doped fast ion conductors, B Bandi, A Chatterjee, Journal of Materials Chemistry A, 11, 22760-22768, 2023

Thermodynamic calculations using reverse Monte Carlo: Simultaneously tuning multiple short-range order parameters for 2D lattice adsorption problem, S Haque, A Chatterjee, The Journal of Chemical Physics, 159, 104106, 2023

Relaxation dynamics in lattice reverse Monte Carlo, Akash Kumar Ball, Suhail Haque, Abhijit Chatterjee, Molecular Simulation, 49 (10), 993-1005, 2023

Temperature derived Fe dissolution of a LiFePO4/graphite cell at fast charging and high state-of-charge condition, Vallabha Rao Rikka, Sumit Ranjan Sahu, G. Mrinalini, Abhijit Chatterjee, C. Sudakar, G., Sundararajan, R. Gopalan, and Raju Prakash, Energy Technology, 11, 2201388, 2023

Cation-oxygen bond covalency: A common thread and a major influence towards air/water-stability and electrochemical behavior of 'layered' Na- transition metal oxide based cathode materials, Bachu Sravan Kumar, Anagha Pradeep, Velaga Srihari, Himanshu K. Poswal, Rahul Kumar, Abhijit Chatterjee, Amartya Mukhopadhyay, Advanced Energy Materials, 13, 2204407, 2023

A probabilistic microkinetic modeling framework for catalytic surface reactions, Aditya Kumar, Abhijit Chatterjee, The Journal of Chemical Physics, 158, 024109, 2023

Accelerated calculation of configurational free energy using a combination of reverse Monte Carlo and neural network models: Adsorption isotherm for 2D square and triangular lattices, Akash Kumar Ball, Swati Rana, Gargi Agrahari, Abhijit Chatterjee, Computer Physics Communications, 285, 108654, 2023

Fundamental principles towards designing high Na-containing P2-structured ‘layered’ Na- transition metal oxides as high-performance cathode materials for Na-ion batteries, BS Kumar, R Kumar, A Pradeep, A Amardeep, V Srihari, H Poswal, A Chatterjee, A Mukhopadhyay, Chemistry of Materials, 34 (23), 10470–10483, 2022

How facet edge controls the overall CO oxidation in nanoporous gold: Combined atomistic characterization/DFT study of residual Ag distribution and catalytic activity, AS Sandupatla, P Kumar A, S Rana, A Chatterjee, ACS Catalysis, 12 (22), 14445–14458, 2022

DFT+U calculations of structural, magnetic and electrochemical properties and Na+ diffusion barrier in the O3-phase of NaTm0.5Ni0.5O2 (Tm = Ti, Mn), R Kumar, A Chatterjee, International Journal of Quantum Chemistry, 123 (5), e27044, 2023

Chemical oscillation at the grain boundary of aliovalently-doped solid-oxide electrolytes, Bharathi Bandi, A Chatterjee, Acta Materialia, 240, 118300, 2022

Enhancing the Cycle Life and Usable Energy Density of LiFePO 4/Graphite Cell by Regulating Lithium Levels of the Electrodes During Fast Charge-Discharge, Vallabha Rao Rikka, Sumit Ranjan Sahu, Abhijit Chatterjee, Raju Prakash, G. Sundararajan, Ragavan Gopalan, iScience, 25 (9), 104831, 2022 

Thermodynamic calculations using reverse Monte Carlo: Convergence aspects, sources of error and guidelines for improving accuracy, Gargi Agrahari, Abhijit Chatterjee, Molecular Simulation, 48 (13), 1143-1154, 2022

Hydriding pathway for Ni nanoparticles: Computational characterization provides insights into the nanoparticle size and facet effect on layer-by-layer subsurface hydride formation, Swati Rana, Namrata Masli, Dayadeep S. Monder, A Chatterjee, Computational Materials Science, 210, 104831, 2022

TPMD Toolkit: A toolkit for studying rate processes using molecular dynamics trajectories and performing temperature programmed molecular dynamics calculations, Saurabh Shivpuje and Abhijit Chatterjee, Computer Physics Communications, 2022, 270, 108177.

Thermodynamic calculations using reverse Monte Carlo, Gargi Agrahari and Abhijit Chatterjee, Physical Review E, 2021, 104, 044129.

Composition dependent long-term stability of mosaic solid-electrolyte interface for long-life lithium-ion battery, Vallabha Rao Rikka, Sumit Ranjan Sahu, Abhijit Chatterjee, R. Gopalan, G. Sundararajan, Raju Prakash, Batteries and Supercaps, 2021, 4, 1-12.

Addressing the High Voltage Structural and Electrochemical Instability of Ni-containing Layered Transition Metal (TM) Oxide cathodes by ‘blocking’ the ‘TM-migration’ pathway in the Lattice, Ankur Sharma, A Rajkamal, Sushobhan Kobi, Bachu Kumar, Anil Paidi, Abhijit Chatterjee, Amartya Mukhopadhyay, ACS Applied Materials & Interfaces, 2021, 13 (22), 25836–25849.

Nanoporosity Evolution During Dealloying: Interplay Between Chemical Dissolution, Material Defects, Coarsening and Local Structural Rearrangements over Long Timescales, AS Sandupatla, A Chatterjee, Acta Materialia, 2021, 213, 116974.

An algorithm for estimating kinetic parameters of atomistic rare events using finite-time temperature programmed molecular dynamics trajectories, S Shivpuje, M Kumawat, A Chatterjee, Computer Physics Communications, 2021, 262, 107828.

Entropic stabilization plays a key role in the non-uniform distribution of oxygen ions and vacancy defects in gadolinium-doped ceria, M Jaipal, B Bandi, A Chatterjee, Physical Chemistry Chemical Physics, 2021, 23, 3716-3728 (Cover Image Article)

A Novel α-MoO3/Single-Walled Carbon Nanohorns Composite as High-Performance Anode Material for Fast-Charging Lithium-Ion Battery, SR Sahu, VR Rikka, P Haridoss, A Chatterjee, R Gopalan, R Prakash, Advanced Energy Materials, 2001627, 2020 (Cover Image Article)

Investigating Factors Affecting Mixing Patterns in Ternary Metal Alloy Nanoparticles, S Divi, A Chatterjee, Advances in Energy Research 1, 261-269, 2020

Effect of Solvent on Segregation Behavior in Pt-Ni Bimetallic Alloy, G Agrahari, A Sarkar, A Chatterjee, Advances in Energy Research 1, 239-247, 2020

Spatial Distribution of Oxygen-Vacancy Pairs and Oxygen Movement in Yttria-Stabilized Zirconia, M Jaipal, A Chatterjee, Advances in Energy Research 1, 209-218, 2020

Decision tree driven construction of rate constant models: Identifying the "top-N" environment atoms that influence surface diffusion barriers in Ag, Cu, Ni, Pd and Pt, S Sawarkar, A Chatterjee, Computational Materials Science, 2020

Speed-up of Monte Carlo simulations by preparing starting off-lattice structures that are close to equilibrium, G Agrahari, A Chatterjee, The Journal of Chemical Physics, 152, 044102, 2020

Inferring layer-by-layer composition in Au-Ag nanoparticles using a combination of X-ray Photoelectron Spectroscopy and Monte Carlo simulations, I Arif, G Agrahari, AK Gautam, A Chatterjee, Surface Science, 691, 121503, 2020

Mesoscale Understanding of Ionic Conduction in Yttria Stabilized Zirconia: The Nanoscale Percolation Network And Its Effect On O2- ion movement, M Jaipal, A Chatterjee, Modelling and Simulation in Materials Science and Engineering, 27, 064003 (Invited Article) 2019

Accelerating rare events using Temperature Programmed Molecular Dynamics: A review, S Shivpuje, M Jaipal, A Chatterjee, Molecular Simulation, (Invited Article) 2019

Effect Of Surface Ni On Oxygen Reduction Reaction In Dealloyed Nanoporous Pt-Ni, V Imandi, A Chatterjee, Industrial & Engineering Chemistry Research, 58, 7438−7447, (Invited Article - Cover Image Article) 2019

Uncertainty Quantification For Markov State Models Of Biomolecules Constructed Using Rare Event Acceleration Techniques, S Bhattacharya, A Chatterjee, J. Chem. Phys. 150, 044106, (Invited Article-Special Topics Issue on Markov Models of Molecular Kinetics ) 2019

Effect of the Σ5(310)/[001] tilt Grain Boundary on Oxygen-ion movement In Yttria-Stabilized Zirconia: Insights from molecular dynamics, M Jaipal, A Chatterjee, Acta Materialia 165, 307-314, 2019

In situ/ex situ Investigations on the Formation of the Mosaic Solid-Electrolyte Interface Layer on Graphite Anode for Lithium-Ion Batteries, Vallabha Rao Rikka, Sumit Ranjan Sahu, Abhijit Chatterjee, Parlapalli Venkata Satyam, Raju Prakash, M. S. Ramachandra Rao, Raghavan Gopalan, Govindan Sundararajan, The Journal of Physical Chemistry Part C, 2018,  122, 50, 28717-28726, 2018

Kinetic Map For Destabilization Of Pt-Skin Au Nanoparticles Via Atomic Scale Rearrangements, MSP Jagannath, S Divi, A Chatterjee, The Journal of Physical Chemistry Part C, https://pubs.acs.org/doi/10.1021/acs.jpc, 2018  

Accelerated construction of kinetic network model of biomolecules using steered molecular dynamics, S Ghosh, A Chatterjee, S Bhattacharya, Journal of Chemical Theory and Computation, 14 (10), 5393–5405, 2018

Role of solvent in metal-on-metal surface diffusion: A case for rational solvent selection for materials synthesis, V Imandi, MSP Jagannath, A Chatterjee, Surface Science, 675, 54–63, 2018

Uncertainty Quantification of Kinetic Monte Carlo Models constructed on-the-fly using Molecular Dynamics, A Chatterjee, MRS Communications, http://dx.doi.org/10.1557/mrc.2018.93, (Invited Article) 2018

Extent Of Dissolution Determines The Structural Similarity Between Dealloyed Nanoporous Materials Synthesized At Unrelated Dissolution Conditions, P Haldar, A Chatterjee, Acta Materialia 152, 186-198, 2018 

Generalized nano-thermodynamic model for capturing size-dependent surface segregation in multi-metal alloy nanoparticles, S Divi, A Chatterjee, RSC Advances 8, 10409, 2018

Accelerating Rare Events and Building Kinetic Monte Carlo Models Using Temperature Programmed Molecular Dynamics, Journal of Materials Research, Invited Review Article, 33 (7), 835-846, 2018

Effect of Solvent on Segregation Behavior in Bimetallic Alloys, G Agrahari, A Sarkar, A Chatterjee, ICAER, Accepted

Investigating Factors Affecting Mixing Patterns in Ternary Metal Alloy Nanoparticles, S Divi, A Chatterjee, ICAER, Accepted

Ensemble-Averaged Structure-Kinetics Relations For Oxygen Diffusion In Yttria-Stabilized Zirconia, M Jaipal, A Chatterjee, ICAER, Accepted

Improved Prediction Of Heat Of Mixing And Segregation In Metallic Alloys Using Tunable Mixing Rule For Embedded Atom Method, S Divi, G Agrahari, S Kadulkar, S Kumar, A Chatterjee, Modelling and Simulation in Materials Science and Engineering, 25 (8), 085011, 2017

Relative Occurrence of Oxygen-Vacancy Pairs in Yttrium-Containing Environments of Y2O3-Doped ZrO2 Can Be Crucial to Ionic Conductivity, M Jaipal, A Chatterjee, J. Phys. Chem. C, 10.1021/acs.jpcc.7b05329, 2017

A New Class Of Enhanced Kinetic Sampling Methods For Building Markov State Models, A Bhoutekar, S Ghosh, S Bhattacharya, A Chatterjee, The Journal of Chemical Physics 147 (15), 152702, 2017 (Invited Article - Special Issue on Reaction Pathways)

Time-Dependent Markov State Models for Single Molecule Force Spectroscopy, S Ghosh, A Chatterjee, S Bhattacharya, Journal of Chemical Theory and Computation 13 (3), 957-962, 2, 2017

Synthesis of graphene sheets from single walled carbon nanohorns: Novel conversion from cone to sheet morphology, R Prakash, S Sahu, V Rikka, M Jagannatham, P Haridoss, A Chatterjee, ..., Materials Research Express 4, 035008, 2017

Connectivity-List Based Characterization of 3D Nanoporous Structures Formed via Selective Dissolution, P Haldar, A Chatterjee, Acta Materialia 127, 379-388, 1, 2017

Understanding Segregation Behavior in AuPt, NiPt, and AgAu Bimetallic Nanoparticles Using Distribution Coefficients, S Divi, A Chatterjee, J. Phys. Chem. C 120 (48), 27296–27306, 2016

Capturing local atomic environment dependence of activation barriers in metals using cluster expansion models, N Kulkarni, A Chatterjee, Journal of Physics: Conference Series 759 (1), 012041, 2016

Probing the energy landscape of alanine dipeptide and decalanine using temperature as a tunable parameter in molecular dynamics, A Chatterjee, S Bhattacharya, Journal of Physics: Conference Series 759 (1), 012024, 1, 2016

Estimating Arrhenius parameters using temperature programmed molecular dynamics, V Imandi, A Chatterjee, The Journal of Chemical Physics 145, 034104, 5, 2016

Recent Advances in Material Informatics for Energy Applications, A Chatterjee, Annals of the Indian National Academy of Engineering 12, 291-298, 2015

Flagellar filament bio-templated inorganic oxide materials – towards an efficient lithium battery anode, SN Beznosov, PS Veluri, MG Pyatibratov, A Chatterjee, DR MacFarlane, ..., Nature Scientific Reports 5, 7736, 10, 2015

Uncertainty in a Markov State Model with missing states and rates: Application to a room temperature kinetic model obtained using high temperature molecular dynamics, A Chatterjee, S Bhattacharya, The Journal of Chemical Physics 143 (11), 114109, 5, 2015

Seeking kinetic pathways relevant to the structural evolution of metal nanoparticles, P Haldar, A Chatterjee, Modelling Simul. Mater. Sci. Eng. 23, 025002, 7, 2015

Nudged-Elastic Band Study of Lithium Diffusion in Bulk Silicon in the Presence of Strain, P Haldar, A Chatterjee, Energy Procedia 54, 310–319, 2, 2014

Study of Silicon Thin Film Growth at High Deposition Rates Using Parallel Replica Molecular Dynamics Simulations, S Divi, A Chatterjee, Energy Procedia 54, 270–280, 1, 2014

Accelerating rare events while overcoming the low-barrier problem using a temperature program, S Divi, A Chatterjee, The Journal of Chemical Physics 140 (18), 184116, 10, 2014

A cluster expansion model for rate constants of surface diffusion processes on Ag, Al, Cu, Ni, Pd and Pt (100) surfaces, S Verma, T Rehman, A Chatterjee, Surface Science 613, 114-125, 13, 2013

A cluster expansion model for predicting activation barrier of atomic processes, T Rehman, M Jaipal, A Chatterjee, Journal of Computational Physics 243, 244-259, 12, 2013

Accuracy of a Markov state model generated by searching for basin escape pathways, VJ Bhute, A Chatterjee, The Journal of Chemical Physics 138, 084103, 5, 2013

Parallel replica molecular dynamics simulations of silicon thin film growth, S Divi, A Chatterjee, Proceedings of IVth international conference on advances in energy research ..., 2013

Role of strain on lithium diffusion in silicon, P Haldar, A Chatterjee, Proceedings of IVth international conference on advances in energy research ...2013

Building a kinetic Monte Carlo model with a chosen accuracy, V Bhute, A Chatterjee, Journal of Chemical Physics 138, 244112, 9, 2013

An off-lattice, self-learning kinetic Monte Carlo method using local environments, D Konwar, VJ Bhute, A Chatterjee, Journal of Chemical Physics 135 (17), 174103, 25, 2011

Accurate acceleration of kinetic Monte Carlo simulations through the modification of rate constants, A Chatterjee, AF Voter, The Journal of chemical physics 132 (19), 194101, 40, 2010

Coarse-grained kinetic Monte Carlo models: Complex lattices, multicomponent systems, and homogenization at the stochastic level, SD Collins, A Chatterjee, DG Vlachos, The Journal of chemical physics 129 (18), 184101, 25, 2008

Systems tasks in nanotechnology via hierarchical multiscale modeling: Nanopattern formation in heteroepitaxy, A Chatterjee, DG Vlachos, Chemical Engineering Science 62 (18), 4852-4863, 20, 2007

Continuum mesoscopic framework for multiple interacting species and processes on multiple site types and/or crystallographic planes, A Chatterjee, DG Vlachos, The Journal of chemical physics 127 (3), 034705, 3, 2007

An overview of spatial microscopic and accelerated kinetic Monte Carlo methods, A Chatterjee, DG Vlachos, Journal of computer-aided materials design 14 (2), 253-308, 302, 2007

Multiscale spatial Monte Carlo simulations: Multigriding, computational singular perturbation, and hierarchical stochastic closures, A Chatterjee, DG Vlachos, The Journal of chemical physics 124 (6), 064110, 57, 2006

Temporal acceleration of spatially distributed kinetic Monte Carlo simulations, A Chatterjee, DG Vlachos, Journal of Computational Physics 211 (2), 596-615, 24, 2006

Multiscale Stochastic Simulations of the Mitogen Activated Protein (Map) Kinase Cascade, A Samant, A Chatterjee, DG Vlachos, 2005

Net-event kinetic Monte Carlo for overcoming stiffness in spatially homogeneous and distributed systems, MA Snyder, A Chatterjee, DG Vlachos, Computers & chemical engineering 29 (4), 701-712, 48, 2005

Time accelerated Monte Carlo simulations of biological networks using the binomial τ-leap method, A Chatterjee, K Mayawala, JS Edwards, DG Vlachos, Bioinformatics 21 (9), 2136-2137, 67, 2005

Spatially adaptive grand canonical ensemble Monte Carlo simulations, A Chatterjee, MA Katsoulakis, DG Vlachos, Physical Review E 71 (2), 026702, 25, 2005

Binomial distribution based τ-leap accelerated stochastic simulation, A Chatterjee, DG Vlachos, MA Katsoulakis, The Journal of chemical physics 122 (2), 024112, 226, 2005

Numerical assessment of theoretical error estimates in coarse-grained kinetic Monte Carlo simulations: application to surface diffusion, A Chatterjee, DG Vlachos, MA Katsoulakis, International Journal for Multiscale Computational Engineering 3 (1), 7, 2005

Mesoscopic modeling of chemical reactivity, A Chatterjee, MA Snyder, DG Vlachos, Chemical Engineering Science 59 (22), 5559-5567, 37, 2004

Spatially adaptive lattice coarse-grained Monte Carlo simulations for diffusion of interacting molecules A Chatterjee, DG Vlachos, MA Katsoulakis, The Journal of chemical physics 121 (22), 11420-11431, 54, 2004

Modeling of a radial flow hollow fiber module and estimation of model parameters using numerical techniques A Chatterjee, A Ahluwalia, S Senthilmurugan, SK Gupta, Journal of membrane science 236 (1), 1-16, 35, 2004