NITESH KUMAR, Ph.D.
Chemical Science Division
Oak Ridge National Laboratory
Oak Ridge, Tennessee, USA
+1(509)-332-9743
niteshgoesactive@gmail.com
kumarn@ornl.gov
PROFESSIONAL APPOINTMENTS
Moving to Berkeley Lab (May 2025)
Postdoctoral Research Associate - Computational Chemist, ORNL, Oak-ridge, TN, USA (2023-2025)
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)
RESEARCH GOALS
I have a broad range of interests in Computational & Data-driven Chemistry, Interfacial Chemistry, and ChemTopology, particularly in its applications to Machine Learning method development. My work focuses on characterizing and elucidating fundamental concepts in Physical Chemistry and Chemical Physics that are essential for engineering chemical processes at industrial scales. I develop computational methods, theories, and software tools to uncover the underlying structure, fluctuations and electronic properties of complex chemical systems at interfaces and in confined environments. By integrating molecular simulations, algebraic topology, network theory, and advanced statistical mechanics, I design novel chemical descriptors and analytical techniques that provide deep insight into interfacial phenomena, reactivity, and molecular transport mechanisms. At PNNL, I studied the aggregation behavior of flow battery electrolytes as part of the Physical Biosciences group. Currently, I am affiliated with the Chemical Sciences Division at Oak Ridge National Laboratory, where I focus on fundamental chemistry at interfaces and supramolecular systems. My career aspirations are to conduct research in Physical Chemistry and to teach and train students.
Current research direction: Solving problems related to clean energy, air and water, and developing new tools for chemical data analysis.
Welcome to my research page!
I’ll be adding new research—weekly, monthly, yearly... or at least once every decade.
Feel free to explore, stay curious, and if something sparks your interest -- don't be surprised if you get a little obsessed.
AREAS OF INTEREST
Statistical Mechanics
Applied Mathematics
Interfacial Phenomena
Advanced Energy Materials
ChemTopology & ChemNetworks
Chemical Separations (Adsorption-based and Liquid/Liquid)
Machine learning interatomic potentials Development
Water and Ions Under Nano-Confinements
Soft-Matter Chemistry (Polymers and Colloids)
Self-Assembly and Molecular Recognition
Industrial Efficiency and Decarbonization Using Aqueous Absorbents
Machine-Learning and Descriptor-Development
Network-Theory, Spectral Graph-Theory, Homology 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
Accessing Transient Isomers in the Photoreaction of Metastable-State Photoacid. In Peer review, 2025.
Kumar, Nitesh., Bryantsev, Vyacheslav S. Structure and Dynamics of CO2 at the Air-Water Interface from Classical and Neural Network Potentials. ChemRxiv, 2025. DOI: 10.26434/chemrxiv-2025-w5npj
Kumar, Nitesh., Bryantsev, Vyacheslav S., Self-Assembled Oligomers Facilitate Amino Acid-Driven CO2 Capture at the Air–Aqueous Interface. The Journal of Physical Chemistry B, 2025. DOI: 10.1021/acs.jpcb.4c05994
Kumar, Nitesh., Bryantsev, Vyacheslav S., Roy, Santanu. The Role of Nonequilibrium Solvent Effects in Enhancing Direct CO2 Capture at the Air–Aqueous Amino Acid Interface. Journal of the American Chemical Society, 2024. DOI: 10.1021/jacs.4c14612
Premadasa, U.I., Kumar, N., Stamberga, D., Bocharova, V., Damron, J.T., Li, T., Roy, S., Ma, Y.-Z., Bryantsev, V.S., and Doughty, B. Hierarchical Ion Interactions in the Direct Air Capture of CO2 at Air/Aqueous Interfaces. The Journal of Chemical Physics, 2024. DOI: 10.1063/5.0231272
Invited article: Festschrift in honor of Yuen-Ron Shen, UC Berkeley.
Zhu, Z., Kumar, Nitesh, Premadasa, U., Damron, J., Stamberga, D., Oldham, N., Ma, Y., Custelcean, R., Bryantsev, V., Doughty, B., Roy, S., Bocharova, V., Polymer Layer-Accelerated CO2 Absorption in Aqueous Amino Acid Solutions. ACS Applied Polymer Materials, 2024. DOI: 10.1021/acsapm.4c02798
Kumar, Nitesh., Disintegration of Water Nanodroplet in Oil: Impact of Amphiphile Self-Assembly, Surface Heterogeneity, and Protrusions. ChemRxiv, 2024. DOI: 10.26434/chemrxiv-4tfz1
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
Kumar, Nitesh; Premadasa, Uvinduni I.; Dong, Dengpan; Roy, Santanu; Ma, Ying-Zhong; Doughty, Benjamin; Bryantsev, Vyacheslav S. Adsorption, Orientation, and Speciation of Amino Acids at Air–Aqueous Interfaces for the Direct Air Capture of CO2. Langmuir, 2024, DOI: 10.1021/acs.langmuir.4c00907
Kumar, Nitesh., Uranyl (UO22+) Structuring and Dynamics at Graphene/Electrolyte Interface. Phys. Chem. Chem. Phys., 2024. DOI: 10.1039/D4CP02108H
Kumar, N., Bilsky, J., and Clark, A.E. Isotropic ↔ anisotropic surface geometry transitions induced by adsorbed surfactants at water/vapor interfaces. The Journal of Chemical Physics, 2024. DOI: 10.1063/5.0237563
Kumar, N., Exclusive Ion Recognition Using Host-Guest Sandwich Complexes. RSC Physical Chemistry Chemical Physics, 2024. DOI: 10.1039/D3CP05070J
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
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
Kumar, N., and Clark. Homogeneous ←→ Inhomogenous Surface Geometry Transitions Induced by Adsorbed Surfactants in Water/Vapor Interfaces. ChemRxiv, 2023. DOI: 10.26434/chemrxiv-2023-x66jd
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., 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
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
Kumar, N., Clark, A. E. Unexpected Inverse Correlations and Cooperativity in Ion-pair Phase Transfer. Chemical Science, 2021. DOI: 10.1039/D1SC04004A
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
CODES AND DATASETS
For codes and datasets please visit:
https://github.com/KMNitesh05
https://github.com/NKM-ML
PACKAGES:
- cp2k_2_deepmdkit (c2d) v1.0.1: https://pypi.org/project/cp2k-2-deepmdkit/1.0.1/
- CP2K-to-DEEPMDKIT (c2d): https://github.com/KMNitesh05/cp2k_2_deepmdkit
- PH_IMAGE: https://github.com/KMNitesh05/persistent_homology_image_analysis
- SURFACE_FLUCTUATIONS: https://github.com/KMNitesh05/Surface_fluctuations
-
chemnetworks:
https://github.com/KMNitesh05/ChemNetworks
developed post-processing scripts for graph analysis.
Other codes are deposited with the respective papers.
SCIENCE ILLUSTRATION
Unrealized Projects
Mechanism of Uranyl Transport Across Liquid/Liquid Phase Boundry
Impact of Ions on Surface Fluctuations
Protrusive fingerlets drive the amphiphile-mediated disintegration of water nanodroplets in oil
Misfolding of Intrinsically Disordered Amyloid- β-42 protein at Membrane Surface
NEWS
Small Chemical Change May Reap Big Climate Reward
Scientists at Oak Ridge National Laboratory have discovered that a small chemical change in materials can have a large impact on capturing carbon dioxide, potentially helping to mitigate climate change.
Major News Coverage via: AAAS’s EurekAlert! and Newswise.
Media coverage:
- 08/12/2024 - Meltwater - news - Trade
Small chemical tweak boosts CO₂ capture by 15% - Phys.org - 08/12/2024 - Meltwater - news
Minor Chemical Tweak Could Yield Major Climate Benefits - Mirage.News - 08/12/2024 - Meltwater - news
Small chemical change may reap big climate reward - Scienmag Science Magazine