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Physical Chemistry Chemical Physics : PCCP
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March 21, 2023
Study of pnictides for photovoltaic applications
Jayant Kumar, Gopalakrishnan Sai Gautam
Journal of Chemical Theory and Computation
|
June 17, 2023
Performance of the r<sup>2</sup>SCAN Functional in Transition Metal Oxides
S Swathilakshmi, Reshma Devi, Gopalakrishnan Sai Gautam
Small (Weinheim an Der Bergstrasse, Germany)
|
September 27, 2025
Exploration of Amorphous V<sub>2</sub>O<sub>5</sub> as Cathode for Magnesium Batteries
Vijay Choyal, Debsundar Dey, Gopalakrishnan Sai Gautam
Journal of Chemical Theory and Computation
|
July 2, 2025
Real-Space Methods for Ab Initio Modeling of Surfaces and Interfaces under External Potential Bias
Kartick Ramakrishnan, Gopalakrishnan Sai Gautam, Phani Motamarri
Journal of Chemical Theory and Computation
|
May 24, 2024
Constructing and Evaluating Machine-Learned Interatomic Potentials for Li-Based Disordered Rocksalts
Vijay Choyal, Nidhish Sagar, Gopalakrishnan Sai Gautam
ACS Materials Au
|
May 19, 2025
Investigating Ionic Diffusivity in Amorphous LiPON using Machine-Learned Interatomic Potentials
Aqshat Seth, Rutvij Pankaj Kulkarni, Gopalakrishnan Sai Gautam
Npj Computational Materials
|
February 16, 2026
Leveraging transfer learning for accurate estimation of ionic migration barriers in solids
Reshma Devi, Keith T Butler, Gopalakrishnan Sai Gautam
Physical Chemistry Chemical Physics : PCCP
|
October 28, 2021
Assessing cathode property prediction <i>via</i> exchange-correlation functionals with and without long-range dispersion corrections
Olivia Y Long, Gopalakrishnan Sai Gautam, Emily A Carter
Frontiers in Chemistry
|
February 15, 2019
Evaluation of Mg Compounds as Coating Materials in Mg Batteries
Tina Chen, Gerbrand Ceder, Gopalakrishnan Sai Gautam, et al.
Scientific Data
|
December 5, 2025
A literature-derived dataset of migration barriers for quantifying ionic transport in battery materials
Reshma Devi, Avaneesh Balasubramanian, Keith T Butler, et al.
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of 3
Search research articles
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Showing results (1-10 of 28) with videos related to
Sort By:
Page
of 3
Physical Chemistry Chemical Physics : PCCP
|
March 21, 2023
Study of pnictides for photovoltaic applications
Jayant Kumar, Gopalakrishnan Sai Gautam
Journal of Chemical Theory and Computation
|
June 17, 2023
Performance of the r<sup>2</sup>SCAN Functional in Transition Metal Oxides
S Swathilakshmi, Reshma Devi, Gopalakrishnan Sai Gautam
Small (Weinheim an Der Bergstrasse, Germany)
|
September 27, 2025
Exploration of Amorphous V<sub>2</sub>O<sub>5</sub> as Cathode for Magnesium Batteries
Vijay Choyal, Debsundar Dey, Gopalakrishnan Sai Gautam
Journal of Chemical Theory and Computation
|
July 2, 2025
Real-Space Methods for Ab Initio Modeling of Surfaces and Interfaces under External Potential Bias
Kartick Ramakrishnan, Gopalakrishnan Sai Gautam, Phani Motamarri
Journal of Chemical Theory and Computation
|
May 24, 2024
Constructing and Evaluating Machine-Learned Interatomic Potentials for Li-Based Disordered Rocksalts
Vijay Choyal, Nidhish Sagar, Gopalakrishnan Sai Gautam
ACS Materials Au
|
May 19, 2025
Investigating Ionic Diffusivity in Amorphous LiPON using Machine-Learned Interatomic Potentials
Aqshat Seth, Rutvij Pankaj Kulkarni, Gopalakrishnan Sai Gautam
Npj Computational Materials
|
February 16, 2026
Leveraging transfer learning for accurate estimation of ionic migration barriers in solids
Reshma Devi, Keith T Butler, Gopalakrishnan Sai Gautam
Physical Chemistry Chemical Physics : PCCP
|
October 28, 2021
Assessing cathode property prediction <i>via</i> exchange-correlation functionals with and without long-range dispersion corrections
Olivia Y Long, Gopalakrishnan Sai Gautam, Emily A Carter
Frontiers in Chemistry
|
February 15, 2019
Evaluation of Mg Compounds as Coating Materials in Mg Batteries
Tina Chen, Gerbrand Ceder, Gopalakrishnan Sai Gautam, et al.
Scientific Data
|
December 5, 2025
A literature-derived dataset of migration barriers for quantifying ionic transport in battery materials
Reshma Devi, Avaneesh Balasubramanian, Keith T Butler, et al.
Page
of 3