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Fundamental and Computational Sciences Directorate

Staff information

Neeraj Kumar

Computational Biology
Data Scientist
Pacific Northwest National Laboratory
PO Box 999
MSIN: J4-18
Richland, WA 99352

PNNL Publications


  • Siriwardane E., R. Joshi, N. Kumar, and D. Cakir. 2020. "Revealing the Formation Energy-Exfoliation Energy-Structure Correlation of MAB Phases Using Machine Learning and DFT." ACS Applied Materials & Interfaces 12, no. 26:29424-29431. PNNL-SA-151212. doi:10.1021/acsami.0c03536


  • Kumar N., J.M. Darmon, C.J. Weiss, M.L. Helm, S. Raugei, and R.M. Bullock. 2019. "Outer Coordination Sphere Proton Relay Base and Proximity Effects on Hydrogen Oxidation with Iron Electrocatalysts." Organometallics 38, no. 6:1391-1396. PNNL-SA-139298. doi:10.1021/acs.organomet.8b00805
  • Pegis M.L., D.J. Martin, C.F. Wise, A.C. Brezny, S. Johnson, L.E. Johnson, and N. Kumar, et al. 2019. "Mechanism of Catalytic O2 Reduction by Iron Tetraphenylporphyrin." Journal of the American Chemical Society 141, no. 20:8315-8326. PNNL-SA-141930. doi:10.1021/jacs.9b02640


  • Hurley J.M., M.S. Jankowski, H. De Los Santos, A.M. Crowell, S. Fordyce, J.D. Zucker, and N. Kumar, et al. 2018. "Circadian proteomic analysis uncovers mechanisms of post-transcriptional regulation in metabolic pathways." Cell Systems 7, no. 6:613-626. PNNL-SA-138421. doi:10.1016/j.cels.2018.10.014


  • Cardenas A.J., B. Ginovska-Pangovska, N. Kumar, J. Hou, S. Raugei, M.L. Helm, and A.M. Appel, et al. 2016. "Controlling Proton Delivery with Catalyst Structural Dynamics." Angewandte Chemie International Edition 55, no. 43:13509-13513. PNNL-SA-115082. doi:10.1002/anie.201607460
  • Pegis M.L., B.A. McKeown, N. Kumar, K. Lang, D.J. Wasylenko, P. Zhang, and S. Raugei, et al. 2016. "Homogenous Electrocatalytic Oxiygen Reduction Rates Correlate with Reaction Overpotential in Acidic Organic Solutions." ACS Central Science 2, no. 11:850-856. PNNL-SA-117180. doi:10.1021/acscentsci.6b00261


  • Darmon J.M., N. Kumar, E. Hulley, C.J. Weiss, S. Raugei, R.M. Bullock, and M.L. Helm. 2015. "Increasing the Rate of Hydrogen Oxidation without Increasing the Overpotential: A Bio-Inspired Iron Molecular Electrocatalyst with an Outer Coordination Sphere Proton Relay." Chemical Science 6, no. 5:2737-2745. PNNL-SA-105708. doi:10.1039/C5SC00398A
  • Hulley E., N. Kumar, S. Raugei, and R.M. Bullock. 2015. "Manganese-Based Molecular Electrocatalysts for Oxidation of Hydrogen." ACS Catalysis 5, no. 11:6838-6847. PNNL-SA-112291. doi:10.1021/acscatal.5b01751


  • Kumar N., D.M. Camaioni, M. Dupuis, S. Raugei, and A.M. Appel. 2014. "Mechanistic Insights into Hydride Transfer for Catalytic Hydrogenation of CO2 with Cobalt Complexes." Dalton Transactions 43, no. 31:11803-11806. PNNL-SA-101141. doi:10.1039/c4dt01551g

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