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Npj Computational Materials|February 16, 2026
Leveraging transfer learning for accurate estimation of ionic migration barriers in solidsReshma Devi, Keith T Butler, Gopalakrishnan Sai GautamScientific Data|December 5, 2025
A literature-derived dataset of migration barriers for quantifying ionic transport in battery materialsReshma Devi, Avaneesh Balasubramanian, Keith T Butler, et al.Journal of Chemical Theory and Computation|June 17, 2023
Performance of the r2SCAN Functional in Transition Metal OxidesS Swathilakshmi, Reshma Devi, Gopalakrishnan Sai GautamPhysical Chemistry Chemical Physics : PCCP|March 21, 2023
Study of pnictides for photovoltaic applicationsJayant Kumar, Gopalakrishnan Sai GautamSmall (Weinheim an Der Bergstrasse, Germany)|September 27, 2025
Exploration of Amorphous V2O5 as Cathode for Magnesium BatteriesVijay Choyal, Debsundar Dey, Gopalakrishnan Sai GautamJournal 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 Theory and Computation|May 24, 2024
Constructing and Evaluating Machine-Learned Interatomic Potentials for Li-Based Disordered RocksaltsVijay Choyal, Nidhish Sagar, Gopalakrishnan Sai GautamACS Materials Au|May 19, 2025
Investigating Ionic Diffusivity in Amorphous LiPON using Machine-Learned Interatomic PotentialsAqshat Seth, Rutvij Pankaj Kulkarni, Gopalakrishnan Sai GautamPhysical Chemistry Chemical Physics : PCCP|October 28, 2021
Assessing cathode property prediction via exchange-correlation functionals with and without long-range dispersion correctionsOlivia Y Long, Gopalakrishnan Sai Gautam, Emily A CarterFrontiers in Chemistry|February 15, 2019
Evaluation of Mg Compounds as Coating Materials in Mg BatteriesTina Chen, Gerbrand Ceder, Gopalakrishnan Sai Gautam, et al.Pageof 8