Nair, Nisanth N.

1. Improving the Scaling and Performance of Multiple Time Stepping based Molecular Dynamics with Hybrid Density Functionals
   2021/10/14 by Mandal, Sagarmoy, Kar, Ritama, Kloeffel, Tobias +2 · 2 citations
   #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences
2. Efficient Computation of Free Energy Surfaces of Chemical Reactions using Ab Initio Molecular Dynamics with Hybrid Functionals and Plane Waves
   2020/03/03 by Sagarmoy Mandal, Mandal, Sagarmoy, Nisanth N. Nair +1 · 1 citation
   Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Quantum, superfluid, helium dynamics #Spectroscopy and Quantum Chemical Studies
3. Achieving an Order of Magnitude Speed-up in Hybrid Functional and Plane Wave based Ab Initio Molecular Dynamics: Applications to Proton Transfer Reactions in Enzymes and in Solution
   2021/01/08 by Sagarmoy Mandal, Vaishali Thakkur, Mandal, Sagarmoy +3 · 1 citation
   Biochemistry, Genetics and Molecular Biology · Chemistry · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #Electron Spin Resonance Studies #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Photochemistry and Electron Transfer Studies #Spectroscopy and Quantum Chemical Studies