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The Journal of Chemical Physics|July 20, 2023
Subspace recursive Fermi-operator expansion strategies for large-scale DFT eigenvalue problems on HPC architecturesSameer Khadatkar, Phani MotamarriJournal of Chemical Theory and Computation|July 2, 2025
Real-Space Methods for Ab Initio Modeling of Surfaces and Interfaces under External Potential BiasKartick Ramakrishnan, Gopalakrishnan Sai Gautam, Phani MotamarriJournal of Chemical Information and Modeling|June 30, 2025
Robust Lightweight Graph Neural Network Framework for Accelerating Crystal Structure PredictionRushikesh Pawar, Ashish Rout, Satadeep Bhattacharjee, et al.Journal of Chemical Theory and Computation|April 17, 2026
ChemXDyn: Dynamics-Informed Species and Reaction Detection Methodology from Atomistic SimulationsRaj Maddipati, Dhruthi Boddapati, Elangannan Arunan, et al.Journal of Chemical Theory and Computation|June 20, 2023
Chemical Bonding in Large Systems Using Projected Population Analysis from Real-Space Density Functional Theory CalculationsKartick Ramakrishnan, Sai Krishna Kishore Nori, Seung-Cheol Lee, et al.Nature Nanotechnology|August 19, 2020
Backbone charge transport in double-stranded DNARoman Zhuravel, Haichao Huang, Georgia Polycarpou, et al.Pageof 1