Molybdenum atom-mediated salphen-based covalent organic framework as a promising electrocatalyst for the nitrogen reduction reaction: A first-principles study B Ball, P Das, P Sarkar The Journal of Physical Chemistry C 125 (47), 26061-26072, 2021 | 42 | 2021 |
Theoretical investigation of a tetrazine based covalent organic framework as a promising anode material for sodium/calcium ion batteries P Das, B Ball, P Sarkar Physical Chemistry Chemical Physics 24 (36), 21729-21739, 2022 | 26 | 2022 |
Bifunctional Electrocatalytic Activity of Two-Dimensional Metallophthalocyanine-Based Metal–Organic-Frameworks for Overall Water Splitting: A DFT Study P Das, B Ball, P Sarkar ACS Catalysis 13 (24), 16307-16317, 2023 | 8 | 2023 |
Designing dithiolene and bis (iminothiolato)-based 1D metal-organic-frameworks for electrocatalytic hydrogen evolution reaction P Das, B Ball, B Goswami, P Sarkar Theoretical Chemistry Accounts 142 (5), 41, 2023 | 3 | 2023 |
A nitrogen-rich two dimensional covalent organic framework with multiple carbonyls as a highly efficient anchoring material for lithium–sulfur batteries P Das, P Sarkar Physical Chemistry Chemical Physics 25 (44), 30536-30542, 2023 | 2 | 2023 |
Hot Carrier Controlled Nitrogen Fixation Reaction in Metal-Free Boron-Anchored Aza-COF: Insight from Nonadiabatic Molecular Dynamics Simulation P Das, A Ghosh, P Sarkar The Journal of Physical Chemistry Letters 15 (18), 4898-4905, 2024 | | 2024 |
Hot carrier relaxation dynamics of an aza-covalent organic framework during photoexcitation: An insight from ab initio quantum dynamics A Ghosh, P Das, S Kumar, P Sarkar The Journal of Chemical Physics 160 (16), 2024 | | 2024 |