Rai B - Search Results

1

High-Throughput Exploration of Ti-V-Nb-Mo Carbide MXenes Using Neural Network Potentials and Their Evaluation as Catalysts for Hydrogen Evolution Reaction.

Mudassir MW, Goverapet Srinivasan S, Mynam M, Rai B. Mudassir MW, et al. Among authors: rai b. ACS Appl Mater Interfaces. 2025 Jan 8;17(1):1127-1138. doi: 10.1021/acsami.4c16965. Epub 2024 Dec 28. ACS Appl Mater Interfaces. 2025. PMID: 39731567

2

Effects of Segregation on the Catalytic Properties of AgAuCuPdPt High-Entropy Alloy for CO Reduction Reaction.

Dahale C, Goverapet Srinivasan S, Rai B. Dahale C, et al. Among authors: rai b. ACS Appl Mater Interfaces. 2023 Dec 4. doi: 10.1021/acsami.3c12775. Online ahead of print. ACS Appl Mater Interfaces. 2023. PMID: 38044859

3

Systematic Identification of Atom-Centered Symmetry Functions for the Development of Neural Network Potentials.

Mudassir MW, Goverapet Srinivasan S, Mynam M, Rai B. Mudassir MW, et al. Among authors: rai b. J Phys Chem A. 2022 Nov 10;126(44):8337-8347. doi: 10.1021/acs.jpca.2c04508. Epub 2022 Oct 27. J Phys Chem A. 2022. PMID: 36300823

4

Applied machine learning for predicting the lanthanide-ligand binding affinities.

Chaube S, Goverapet Srinivasan S, Rai B. Chaube S, et al. Among authors: rai b. Sci Rep. 2020 Aug 31;10(1):14322. doi: 10.1038/s41598-020-71255-9. Sci Rep. 2020. PMID: 32868845 Free PMC article.

5

Bulk and surface DFT investigations of inorganic halide perovskites screened using machine learning and materials property databases.

Jain D, Chaube S, Khullar P, Goverapet Srinivasan S, Rai B. Jain D, et al. Among authors: rai b. Phys Chem Chem Phys. 2019 Sep 21;21(35):19423-19436. doi: 10.1039/c9cp03240a. Epub 2019 Aug 28. Phys Chem Chem Phys. 2019. PMID: 31460545

6

Interfacial structure in the liquid-liquid extraction of rare earth elements by phosphoric acid ligands: a molecular dynamics study.

Dwadasi BS , Goverapet Srinivasan S , Rai B . Dwadasi BS , et al. Among authors: rai b. Phys Chem Chem Phys. 2020 Feb 21;22(7):4177-4192. doi: 10.1039/c9cp05719f. Epub 2020 Feb 10. Phys Chem Chem Phys. 2020. PMID: 32040116

7

Effect of temperature on concentrated electrolytes for advanced lithium ion batteries.

Mynam M, Kumari S, Ravikumar B, Rai B. Mynam M, et al. Among authors: rai b. J Chem Phys. 2021 Jun 7;154(21):214503. doi: 10.1063/5.0049259. J Chem Phys. 2021. PMID: 34240968

8

Realistic microstructure evolution of complex Ta-Nb-Hf-Zr high-entropy alloys by simulation techniques.

Mishra S, Maiti S, Dwadasi BS, Rai B. Mishra S, et al. Among authors: rai b. Sci Rep. 2019 Nov 8;9(1):16337. doi: 10.1038/s41598-019-52170-0. Sci Rep. 2019. PMID: 31704976 Free PMC article.

9

Computational property predictions of Ta-Nb-Hf-Zr high-entropy alloys.

Mishra S, Maiti S, Rai B. Mishra S, et al. Among authors: rai b. Sci Rep. 2021 Mar 1;11(1):4815. doi: 10.1038/s41598-021-84260-3. Sci Rep. 2021. PMID: 33649425 Free PMC article.

10

Molecular dynamics simulation-based study to analyse the properties of entrapped water between gold and graphene 2D interfaces.

Mishra S, Liu F, Shakthivel D, Rai B, Georgiev V. Mishra S, et al. Among authors: rai b. Nanoscale Adv. 2024 Mar 21;6(9):2371-2379. doi: 10.1039/d3na00878a. eCollection 2024 Apr 30. Nanoscale Adv. 2024. PMID: 38694470 Free PMC article.

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