Publications — Anmol | Computational Chemistry

2025

2 publications

Journal Article

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

Tanish Tyagi, Anmol, Tarak Karmakar*

Phys. Chem. Chem. Phys., 2025, Advance Article

DOI

Enhanced SamplingSupramolecular ChemistryMolecular Dynamics

Journal Article

Locality Sensitive Hashing-based Dataset Reduction for Deep Potential Training

Anmol, Anuj Kumar Sirohi, Neha, Jayadeva, Sandeep Kumar, Tarak Karmakar*

J. Chem. Theory Comput. 2025, 21, 12, 6113–6120

DOI

Machine LearningDeep LearningData Reduction

2024

2 publications

Journal Article

Unveiling the Role of Solvent in Solution Phase Chemical Reactions using Deep Potential-Based Enhanced Sampling Simulations

Anmol, Tarak Karmakar*

J. Phys. Chem. Lett. 2024, 15, 39, 9932–9938

DOI

Chemical ReactionsDeep PotentialSolvent Effects

Journal Article

Visible Light-Promoted Regioselective Benzannulation of Vinyl Sulfoxonium Ylides with Ynoates

Daksh Singh Davas, Dinesh Kumar Gopalakrishnan, Sandeep Kumar, Anmol, Tarak Karmakar*, Janakiram Vaitla*

JACS Au 2024, 4, 3, 1073–1080

DOI

PhotochemistryOrganic SynthesisMechanism

2023

2 publications

Journal Article

Cu(I)/N,N-Imine Ligand Catalyzed C(sp³)–C(sp) Coupling of Alkyl Bromides with Alkynes: Scope and Mechanistic Investigation

Swati Jain, Anmol, Ruchi Sharma, Tarak Karmakar*, M. Ramu Yadav*

Org. Lett. 2023, 25, 29, 5437–5442

DOI

CatalysisCoupling ReactionsMechanistic Study

Journal Article

Bicyclic (alkyl)(amino)carbene (BICAAC)-supported phosphinidenes

Ritu Yadav, Bindusagar Das, Ashi Singh, Anmol, Ankita Sharma, Chinmoy Majumder, Subrata Kundu*

Dalton Trans., 2023, 52, 16680–16687

DOI

Organometallic ChemistryCarbenesPhosphinidenes

2022

1 publication

Journal Article

Understanding cyclic(alkyl)(amino)carbene–copper complex catalysed N–H and O–H bond addition to electron deficient olefins

Akshi Tyagi, Sunita Mondal, Anmol, Vikas Tiwari, Tarak Karmakar*, Subrata Kundu*

Chem. Commun., 2022, 58, 13288–13291

DOI

CatalysisCopper ChemistryBond Addition