Indian Institute of Technology Kanpur (IITK)

Speeding-up Hybrid Functional-Based Ab Initio Molecular Dynamics Using Multiple Time-stepping and Resonance-Free Thermostat (2023) Kar R, Mandal S, Thakkur V, Meyer B, Nair NN Journal article Improving the scaling and performance of multiple time stepping-based molecular dynamics with hybrid density functionals (2022) Mandal S, Kar R, Klöffel T, Meyer B, Nair NN Journal article Hybrid Functional and Plane Waves based Ab Initio Molecular Dynamics Study of the Aqueous Fe2+/Fe3+ Redox Reaction** (2022) Mandal S, Kar R, Meyer B, Nair NN Journal article Climate-driven acceleration in forest evapotranspiration fuelling extreme rainfall events in the Himalaya (2021) Singh N, Singh J, Gupta AK, Bräuning A, Dimri AP, Ramanathan AL, Sharma V, et al. Journal article Coupled electro-elastic deformation and instabilities of a toroidal membrane (2021) Liu Z, Mcbride A, Sharma BL, Steinmann P, Saxena P Journal article Achieving an Order of Magnitude Speedup in Hybrid-Functional- And Plane-Wave-Based Ab Initio Molecular Dynamics: Applications to Proton-Transfer Reactions in Enzymes and in Solution (2021) Mandal S, Thakkur V, Nair NN Journal article Metal–Organic Frameworks and Their Applications (2019) Bharadwaj PK, Feng P, Kaskel S, Xu Q Journal article Decoding the Morphological Diversity in Two Dimensional Crystalline Porous Polymers by Core Planarity Modulation (2016) Halder A, Kandambeth S, Biswal BP, Kaur G, Roy NC, Addicoat M, Salunke JK, et al. Journal article Controlled Evolution of Coincidence Site Lattice Related Grain Boundaries (2016) Vaid A, Mittal K, Sahu S, Shekhar S Journal article, Original article Chemical sensing in two dimensional porous covalent organic nanosheets (2015) Das G, Biswal BP, Kandambeth S, Venkatesh V, Kaur G, Addicoat M, Heine T, et al. Journal article