Conference Posters
11 December 2023
Conference - Chemical Concepts from Theory and Computation Conference 2023, Lyon (France
Poster Title - Orbital-Driven Insights on the Reactivity of Boron Oxide with Dioxygen for Methane Oxidation and singlet and triplet spin states
Presented by - Parveen Rawal
7 December 2023
Conference - Theoretical Chemistry Symposium 2023 at IIT Madras
Poster Title - Counter-Anions Rendered Weak interactions Perturb the stability of Tyrosinase-Mimicked Peroxo-Dicopper(II) Active site: Unravelling Computers Indicators
Presented by - Sumangla Arora
7 December 2023
Conference - Theoretical Chemistry Symposium 2023 at IIT Madras
Poster Title - Unravelling the Mechanistic Insights of Temporary Directing Group-Assisted meta-Olefination in Complex Biaryl Systems
Presented by - Nikunj Kumar
7 December 2023
Conference - Theoretical Chemistry Symposium 2023 at IIT Madras
Poster Title - Investigating the Ru(II)- Mediated C7 Allyation of Indolines with Allyl Bromide: An In silico Study
Presented by - Shivangi Gupta
7 December 2023
Conference - Theoretical Chemistry Symposium 2023 at IIT Madras
Poster Title - Two layers of Computational Screening on Silaborane-based Clusters Filter Ca(SiB11H11CH3)2 as the promising electrolyte for Calcium ion batteries
Presented by - Abhiruchi Sharma
7 December 2023
Conference - Theoretical Chemistry Symposium 2023 at IIT Madras
Poster Title - Density Functional Theory-based Indicators to Predict Corrosion Inhibition Potentials of Ceramic Oxides in Harsh Corrosive Media
Presented by - Anson Thomas
18 November 2023
Conference - ACS-IITR Editor's Workshop, Indian Academy of Sciences and lecture workshop, IIT Roorkee
Poster Title - Unravelling the Mechanistic Insights of Temporary Directing Group-Assisted meta-Olefination in Complex Biaryl Systems
Presented by - Nikunj Kumar
18 November 2023
Conference - ACS-IITR Editor's Workshop, Indian Academy of Sciences and lecture workshop, IIT Roorkee
Poster Title - Investigating the Ru(II)-Mediated C7 Allylation of Indolines with Allyl Bromide: An In Silico Study
Presented by - Shivangi Gupta
18 November 2023
Conference - ACS-IITR Editor's Workshop, Indian Academy of Sciences and lecture workshop, IIT Roorkee
Poster Title - In-silico Study for Binding of Dioxygen on Borocarbonitride Sheets
Presented by - Akhilesh Sharma
18 November 2023
Conference - ACS-IITR Editor's Workshop, Indian Academy of Sciences and lecture workshop, IIT Roorkee
Poster Title - Density functional Theory-based Indicators to Predict Corrosion Inhibition of Ceramic Oxides in Harsh Corrosive Media
Presented by - Anson Thomas
4 November 2023
Conference - Chem-Day 2023, Chemistry Department IIT Roorkee
Poster Title - Unravelling the Mechanistic Insights of Temporary Directing Group-Assisted meta-Olefination in Complex Biaryl Systems
Presented by - Nikunj Kumar
4 November 2023
Conference - Chem-Day 2023, Chemistry Department IIT Roorkee
Poster Title - Investigating the Ru(II)-Mediated C7 Allylation of Indolines with Allyl Bromide: An In Silico Study
Presented by - Shivangi Gupta
4 November 2023
Conference - Chem-Day 2023, Chemistry Department IIT Roorkee
Poster Title - Density functional Theory-based Indicators to Predict Corrosion Inhibition of Ceramic Oxides in Harsh Corrosive Media
Presented by - Anson Thomas
4 November 2023
Conference - Chem-Day 2023, Chemistry Department IIT Roorkee
Poster Title - In-silico Study for Binding of Dioxygen on Borocarbonitride Sheets
Presented by - Akhilesh Sharma
7 September 2022
Conference - Chemical Engineering: Enabling Transition Towards Sustainable Future ChemTSF 2022, IIT Roorkee
Poster Title - In Silico Analysis of CuII-Nitrite Complexes Hydrogen-Bonded to Protonated Amine in Second Coordination Sphere
Presented by - Sumangla Arora
7 September 2022
Conference - Chemical Engineering: Enabling Transition Towards Sustainable Future ChemTSF 2022, IIT Roorkee
Poster Title - Computational Study on the origin of the Regioselectivity of Cobalt Catalyzed Coupling of Isoquinolone with Terminal Alkynes
Presented by - Nikunj Kumar
7 September 2022
Conference - Chemical Engineering: Enabling Transition Towards Sustainable Future ChemTSF 2022, IIT Roorkee
Poster Title - Investigating the Ru(II)-Mediated C7 Allylation of Indolines with Allyl Bromide: An In Silico Study
Presented by - Shivangi Gupta
22 March 2022
Conference - Chem-Day 2022, Chemistry Department IIT Roorkee
Poster Title - Computational Study on the origin of the Regioselectivity of Cobalt Catalyzed Coupling of Isoquinolone with Terminal Alkynes
Presented by - Nikunj Kumar
22 March 2022
Conference - Chem-Day 2022, Chemistry Department IIT Roorkee
Poster Title - A Computational Approach to Compare Corrosion-Inhibtion Potentials of Ceramic Oxides in Harsh Environments
Presented by - Anson Thomas
18 November 2021
Conference - Theoretical Chemistry Symposium 2021 at IIT Madras
Poster Title - Computational Study on the origin of the Regioselectivity of Cobalt Catalyzed Coupling of Isoquinolone with Terminal Alkynes
Presented by - Nikunj Kumar