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Theoretical and Computational Chemistry

Working Paper

Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces: A Molecular Orbital Perspective

Ishita Bhattacharjee, Debashree Ghosh, Ankan Paul

Version 1 posted 26 December 2019

465

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Catalysis

Working Paper

Implicating the Role of Au-H Bonds in Photochemical N2 Fixation by Ruthenium Doped Gold Clusters

MUNIA SULTANA, Sayan Paul, Ankan Paul

Version 2 posted 17 November 2023

263

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Organic Chemistry

Working Paper

Docking on Azaarene Nitrogen for Phosphite Mediated Sequential Transportations: Switch to meta-C−H Alkylation of Isoquinolines

Soniya Rani, Anuj Kumar Ray, Devendra Kumar Dewangan, Nita Aruna Ramchandra Patil, Aarthika M, Ankan Paul, Pradip Maity

Version 1 posted 02 August 2024

183

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Physical Chemistry

Working Paper

Subverting covalency gives rise to ionic bonding in high spin states of heterodiatomics

Ishita Bhattacharjee, Debashree Ghosh, Ankan Paul

Version 1 posted 30 November 2022

129

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Inorganic Chemistry

Working Paper

Uncovering the Synchronous Role of Bis-borane with Nucleophilic Solvent as Frustrated Lewis pair in Metal-free Catalytic Dehydrogenation of Ammonia-borane

Munia Sultana, Ishita Bhattacharjee, Sourav Bhunya, Ankan Paul

Version 1 posted 06 April 2022

206

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Catalysis

Working Paper

Decoding Regioselective Reaction Mechanism of the Gentisic Acid Catalyzed by Gentisate 1,2-Dioxygenase Enzyme

Rounak Nath, Rabindranath Manna, Ankan Paul

Version 1 posted 04 May 2022

168

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1

Citations

Theoretical and Computational Chemistry

Working Paper

A Theoretical Approach to Demystify the Role of Copper Salts and O2 in the Mechanism of C-N Bond Cleavage and Nitrogen Transfer

Boyli Ghosh, Ambar Banerjee, Lisa Roy, Rounak Nath, Rabindra Nath Manna Manna, Ankan Paul

Version 1 posted 03 May 2021

315

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Catalysis

Working Paper

Inept N2 Activation of Tri-Nuclear Nickel Complex with Labile Sulfur Ligands Facilitates Selective N2H4 Formation in Electrocatalytic Conversion of N2

Anuj Kumar Ray, Ankan Paul

Version 1 posted 03 February 2023

176

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8 results in Ankan Paul in Authors: Ankan Paul

Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces: A Molecular Orbital Perspective

Implicating the Role of Au-H Bonds in Photochemical N2 Fixation by Ruthenium Doped Gold Clusters

Docking on Azaarene Nitrogen for Phosphite Mediated Sequential Transportations: Switch to meta-C−H Alkylation of Isoquinolines

Subverting covalency gives rise to ionic bonding in high spin states of heterodiatomics

Uncovering the Synchronous Role of Bis-borane with Nucleophilic Solvent as Frustrated Lewis pair in Metal-free Catalytic Dehydrogenation of Ammonia-borane

Decoding Regioselective Reaction Mechanism of the Gentisic Acid Catalyzed by Gentisate 1,2-Dioxygenase Enzyme

A Theoretical Approach to Demystify the Role of Copper Salts and O2 in the Mechanism of C-N Bond Cleavage and Nitrogen Transfer

Inept N2 Activation of Tri-Nuclear Nickel Complex with Labile Sulfur Ligands Facilitates Selective N2H4 Formation in Electrocatalytic Conversion of N2

8 results in Authors: Ankan Paul