Search

Theoretical and Computational Chemistry

Working Paper

DART: Deep Learning Enabled Topological Interaction Model for Energy Prediction of Metal Clusters and its Application in Identifying Unique Low Energy Isomers

Rohit Modee, Sheena Agarwal, Ashwini Verma, Kavita Joshi, U. Deva Priyakumar

Version 1 posted 26 May 2021

389

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Predicting the Redox Potentials of Phenazine Derivatives using DFT Assisted Machine Learning

Siddharth Ghule, Soumya Dash, Sayan Bagchi, Kavita Joshi, Kumar Vanka

Version 3 posted 04 January 2022

1,130

Downloads

1

Citations

Organic Chemistry

Working Paper

A Sequential Nitro-Michael Addition and Reductive Cyclization Cascade Reaction for Diastereoselective Synthesis of Multifunc-tionalized 3,3'-pyrrolidinyl-spirooxindoles

Chandrakant Nichinde, Meema Bhati, Amardipsing Girase, Baliram Patil, Suryakant Chaudhari, Rama Krishna Gamidi, Kavita Joshi, Anil Kinage

Version 2 posted 11 July 2024

268

Downloads

Theoretical and Computational Chemistry

Working Paper

From Digital Blueprint to Chemical Reality: Methanol to Formaldehyde at Ambient Conditions

Shweta Mehta, Mirabai Kasabe, Shubhangi Umbarkar, Kavita Joshi

Version 1 posted 23 April 2024

79

Downloads

Energy

Working Paper

HyStor: An Experimental Database of Hydrogen Storage Properties for Various Metal Alloy Classes

Nikhil Wilson, Ashwini D Verma, Piyush Ranjan Maharana, Ameeya Bhusan Sahoo, Kavita Joshi

Version 1 posted 22 April 2024

191

Downloads

Theoretical and Computational Chemistry

Working Paper

What leads to direct epoxidation? An exhaustive DFT investigation of electrophilic oxygen mediated epoxidation of ethylene on Ag(100)

Aathira Nair, Kavita Joshi

Version 1 posted 13 March 2024

349

Downloads

Catalysis

Working Paper

Boosting hydrogen production at room temperature by synergizing theory and experimentation

Kavita Thakkar, Abhinav Bajpai, Sushant Kumar, Kavita Joshi

Version 1 posted 18 April 2024

139

Downloads

Theoretical and Computational Chemistry

Working Paper

Looking Beyond Adsorption Energies to Understand Interactions at Surface Using Machine Learning

Sheena Agarwal, Kavita Joshi, Sheena Agrawal

Version 1 posted 04 June 2021

571

Downloads

Catalysis

Working Paper

Lowering the C-H Bond Activation Barrier of Methane Using SAC@Cu(111): A Periodic DFT Investigations

Meema Bhati, Jignesh Dhumal, Kavita Joshi

Version 1 posted 23 September 2021

394

Downloads

Theoretical and Computational Chemistry

Working Paper

From molecular adsorption to decomposition of methanol on various ZnO facets: A Periodic DFT study.

Shweta mehta, Kavita Joshi

Version 1 posted 03 March 2022

217

Downloads

Refine Search

12 results in Kavita Joshi in Authors: Kavita Joshi

DART: Deep Learning Enabled Topological Interaction Model for Energy Prediction of Metal Clusters and its Application in Identifying Unique Low Energy Isomers

Predicting the Redox Potentials of Phenazine Derivatives using DFT Assisted Machine Learning

A Sequential Nitro-Michael Addition and Reductive Cyclization Cascade Reaction for Diastereoselective Synthesis of Multifunc-tionalized 3,3'-pyrrolidinyl-spirooxindoles

From Digital Blueprint to Chemical Reality: Methanol to Formaldehyde at Ambient Conditions

HyStor: An Experimental Database of Hydrogen Storage Properties for Various Metal Alloy Classes

What leads to direct epoxidation? An exhaustive DFT investigation of electrophilic oxygen mediated epoxidation of ethylene on Ag(100)

Boosting hydrogen production at room temperature by synergizing theory and experimentation

Looking Beyond Adsorption Energies to Understand Interactions at Surface Using Machine Learning

Lowering the C-H Bond Activation Barrier of Methane Using SAC@Cu(111): A Periodic DFT Investigations

From molecular adsorption to decomposition of methanol on various ZnO facets: A Periodic DFT study.

12 results in Authors: Kavita Joshi