NITESH KUMAR, Ph.D.
Postdoctoral Research Associate
Chemical Science Division
Oak Ridge National Lab
Oak Ridge, Tennessee, USA
+1(509)-332-9743
niteshgoesactive@gmail.com
PROFESSIONAL APPOINTMENTS
Postdoctoral Research Associate - Computational Chemist, ORNL, Oak-ridge, TN, USA (2023-present)
Research Associate, University of Utah, Salt Lake City, UT, USA (2023-2023)
PNNL-WSU DGRP Fellow, PNNL, Richland, WA, USA (2019-2023)
EDUCATION
Ph.D. Physical Chemistry, Washington State University, Pullman, WA, USA (2023)
M.Sc. Physical Chemistry, University of Delhi, India (2017)
B.Sc. (Honours) Chemistry, St. Stephens College, Delhi, India (2015)
DESCRIPTION AND RESEARCH GOALS
I am a Chemistry Doctorate with a broad range of interests in Computational Chemistry, Interfacial Chemistry, and Topological Data Analysis (TDA) and its applications in Machine Learning method development. I write codes for the analysis of complex data. I have 3 years of masters, 5 years of doctorate, and 1+ years of postdoctoral research experience in topological data analysis, statistical mechanics, and method development for the analysis of complex chemical data. To do so, I used the tools of Applied Mathematics such as Network Theory, Algebraic topology and free energy methods. At PNNL, I studied the aggregation behavior of organic flow battery electrolytes within the Physical Biosciences group. Currently, I am affiliated with the Chemical Sciences Division at the Oak Ridge National Laboratory, specializing in fundamental chemistry at interfaces and supramolecular systems. My career aspirations are to conduct research in the analysis of complex data with AI applications.
What I work for: 100% clean energy, clean air and water, and new tools for complex data analysis.
AREAS OF INTEREST
Statistical Mechanics
Interfacial Phenomena
Advanced Energy Materials
Polymer and Soft Matter Chemistry
Computational Supramolecular Chemistry
Machine Learning and Method Development
Network Theory and Applied Topology
AWARDS
PNNL-WSU Distinguished Graduate Research (DGRP) Fellowship.
Crosby, Glenn A., and Jane L. Graduate Scholars Endowment fellowship 2022-2023 in Chemical Physics by Department of Chemistry, Washington State University.
J. Ivan Legg Fellowship 2021-2022 in Chemistry by College of Arts and Sciences (CAS), Washington State University, Pullman.
James C. Sullivan Memorial Fellowship 2019-2020 for graduate students working in Actinide Chemistry.
Harold W. Dodgen Outstanding Graduate Seminar Award 2019.
CSIR-NET-JRF Fellowship 2018.
DST INSPIRE Fellowship 2015.
PUBLICATIONS
Kumar, N., and Clark, A. E. Adsorbate Organization Characterized by Sublevelset Persistent Homology. Journal of Chemical Theory and Computation, 2023. DOI: 10.1021/acs.jctc.3c00090
Kumar, N., Clark, A. E. Unexpected Inverse Correlations and Cooperativity in Ion-pair Phase Transfer. Chemical Science, 2021. DOI: 10.1039/D1SC04004A
Kumar, N., Rishko, W., Fiedler, K.R., Hollas, A., Chun, J. and Johnson, S.I. Correlations between Molecular Structure, Solvation Topology, and Transport Properties of Aqueous Organic Flow Battery Electrolyte Solutions. ACS Materials Letters, 2023. DOI: 10.1021/acsmaterialslett.3c00838
Kumar, N., Sadhu, B.; Clark, A. E. Essential Aspects of Solvent Effects and Solution Conditions Upon the Modeling and Simulation of Lanthanide and Actinide Complexes. in Computational Actinide and Lanthanide Chemistry, ed. Windus, T.; Pederson, C.; Penchoff, D. ACS Books, 2021. DOI: 10.1021/bk-2021-1388.ch012
Kumar, N., Servis, M.J., Liu, Z., and Clark, A.E. Competitive interactions at electrolyte/octanol interfaces: A molecular perspective. The Journal of Physical Chemistry C, 2020. DOI: 10.1021/acs.jpcc.0c00302
Kumar, N., Servis, M.J. and Clark, A.E. Uranyl speciation in the presence of specific ion gradients at the electrolyte/organic interface. Solvent Extraction and Ion Exchange, 2022. DOI: 10.1080/07366299.2021.1954323
Kumar, N., Exclusive Ion Recognition Using Host-Guest Sandwich Complexes. RSC Physical Chemistry Chemical Physics, 2024. DOI: 10.1039/D3CP05070J
Kumar, N., and Clark, A. Unexpected Effects of Surfactant Adsorption Upon Water/Vapor Surface Geometry and Fluctuations. ChemRxiv, 2023. DOI: 10.26434/chemrxiv-2023-x66jd
Kumar, Nitesh. Uranyl (UO22+) Structuring and Dynamics at Graphene/Electrolyte Interface. Phys. Chem. Chem. Phys., 2024. DOI: 10.1039/D4CP02108H
Zarayeneh, N., Kumar, N., Kalyanaraman, A., Clark, A. E. Dynamic Community Detection Decouples Multiple Time Scale Behavior of Complex Chemical Systems. Journal of Chemical Theory and Computation, 2022. DOI: 10.1021/acs.jctc.2c00454
Hwang, I., Huang, S.Y., Smith, S., Lynch, V., Custelcean, R., Moyer, B.A., Kumar, N., Bryantsev, V.S. and Sessler, J.L. Direct Extraction of Sodium Hydroxide by Calix [4] pyrrole-Based Ion-Pair Receptors. Journal of the American Chemical Society, 2023. DOI: 10.1021/jacs.3c03547
Premadasa, U.I., Kumar, N., Zhu, Z., Stamberga, D., Li, T., Roy, S., Carrillo, J.M.Y., Einkauf, J.D., Custelcean, R., Ma, Y.Z. and Bocharova, V. Synergistic Assembly of Charged Oligomers and Amino Acids at the Air–Water Interface: An Avenue toward Surface-Directed CO2 Capture. ACS Applied Materials & Interfaces, 2024. DOI: 10.1021/acsami.3c18225
CODES AND DATASETS
For codes and datasets please visit: https://github.com/KMNitesh05
https://github.com/NKM-ML
SCIENCE ILLUSTRATION
