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Theoretical and Computational Chemistry

Working Paper

A Multiscale Modeling Approach to Chiral Nanocluster Self-assembly

Neha Yadav, Vikas Tiwari, Soumya Mondal, Tarak Karmakar

Version 1 posted 04 June 2025

158

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Inorganic Chemistry

Working Paper

Unique Reactivity of Cyclic (Alkyl)(Amino)Carbene Stabilized Acyclic Imino Olefin (AIO) Towards Dinitrogen Transfer Reagent

Subrata Kundu, Bindusagar Das, Dhananjay Gupta, Aryan Chauhan, Ritu Yadav, Tarak Karmakar

Version 1 posted 03 January 2024

587

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Theoretical and Computational Chemistry

Working Paper

Unveiling the Role of Solvent in Solution Phase Chemical Reactions Using Deep Potentials-based Enhanced Sampling Simulations

Anmol Jindal, Dr. Tarak Karmakar

Version 1 posted 16 July 2024

309

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Physical Chemistry

Working Paper

Polymorph-Specific Solubility Prediction using Constant Chemical Potential Molecular Dynamics

Neha, Manya Aggarwal, Aashutosh Soni, Tarak Karmakar

Version 1 posted 21 March 2024

366

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Catalysis

Working Paper

Tandem Cooperative Friedel-Crafts Reaction of Aldehydes with Electron Deficient Arenes Through Catalyst-Activation via Hydrogen Bonding Network

Sanjay Singh, Sankalan Mondal, Vikas Tiwari, Nagaraju Vodnala, Tarak Karmakar, Chinmoy Hazra

Version 3 posted 20 July 2022

1,781

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Physical Chemistry

Working Paper

Understanding Molecular Aggregation of Ligand-protected Atomically-Precise Metal Nanoclusters

Vikas Tiwari, Dr. Tarak Karmakar

Version 1 posted 20 March 2023

450

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Physical Chemistry

Working Paper

Effect of Cations on Monolayer-protected Nanoclusters Aggregation

Vikas Tiwari, Anushna Bhattacharyya, Tarak Karmakar

Version 1 posted 22 March 2024

248

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Materials Chemistry

Working Paper

Understanding Dynamics of Nanocluster-Organic Frameworks and Gas Diffusion from Machine Learning Potential-based Simulations

Animesh Karmakar, Dhananjay Gupta, Tarak Karmakar

Version 1 posted 16 April 2025

228

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Materials Chemistry

Working Paper

Elucidating the Mechanism of Substrate Encapsulation in Supramolecular Resorcin[4]arene using Enhanced Sampling Simulations

Tanish Tyagi, Anmol Jindal, Tarak Karmakar

Version 1 posted 22 April 2025

177

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Theoretical and Computational Chemistry

Working Paper

Understanding the Mechanism of Nanocluster Formation from Machine-Learned Potential-based Simulations

Vikas Tiwari, Dr. Tarak Karmakar

Version 1 posted 21 January 2025

350

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Refine Search

11 results in Tarak Karmakar in Authors: Tarak Karmakar

A Multiscale Modeling Approach to Chiral Nanocluster Self-assembly

Unique Reactivity of Cyclic (Alkyl)(Amino)Carbene Stabilized Acyclic Imino Olefin (AIO) Towards Dinitrogen Transfer Reagent

Unveiling the Role of Solvent in Solution Phase Chemical Reactions Using Deep Potentials-based Enhanced Sampling Simulations

Polymorph-Specific Solubility Prediction using Constant Chemical Potential Molecular Dynamics

Tandem Cooperative Friedel-Crafts Reaction of Aldehydes with Electron Deficient Arenes Through Catalyst-Activation via Hydrogen Bonding Network

Understanding Molecular Aggregation of Ligand-protected Atomically-Precise Metal Nanoclusters

Effect of Cations on Monolayer-protected Nanoclusters Aggregation

Understanding Dynamics of Nanocluster-Organic Frameworks and Gas Diffusion from Machine Learning Potential-based Simulations

Elucidating the Mechanism of Substrate Encapsulation in Supramolecular Resorcin[4]arene using Enhanced Sampling Simulations

Understanding the Mechanism of Nanocluster Formation from Machine-Learned Potential-based Simulations

11 results in Authors: Tarak Karmakar