NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations. - Marat Valiev; Eric J. Bylaska; Niranjan Govind; Karol Kowalski; Tjerk P. Straatsma; Hubertus Johannes Jacobus Van Dam; D. Wang; Jarek Nieplocha; Edoardo Aprà; Theresa L. Windus; Wibe A. de Jong (Comput. Phys. Commun., 2010)

Application-Specific Fault Tolerance via Data Access Characterization. - Nawab Ali; Sriram Krishnamoorthy; Niranjan Govind; Karol Kowalski; Ponnuswamy Sadayappan (Euro-Par (2), 2011)

A Redundant Communication Approach to Scalable Fault Tolerance in PGAS Programming Models. - Nawab Ali; Sriram Krishnamoorthy; Niranjan Govind; Bruce J. Palmer (PDP, 2011)

NWChem. - Niranjan Govind; Eric J. Bylaska; Wibe A. de Jong; Karol Kowalski; Tjerk P. Straatsma; Marat Valiev; Hubertus Johannes Jacobus Van Dam (Encyclopedia of Parallel Computing, 2011)

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory. - Eugene Vecharynski; Jiri Brabec; Meiyue Shao; Niranjan Govind; Chao Yang 001 (Comput. Phys. Commun., 2017)

An automated framework for NMR chemical shift calculations of small organic molecules. - Yasemin Yesiltepe; Jamie R. Nuñez; Sean M. Colby; Dennis G. Thomas; Mark I. Borkum; Patrick Reardon; Nancy M. Washton; Thomas O. Metz; Justin G. Teeguarden; Niranjan Govind; Ryan S. Renslow (J. Cheminformatics, 2018)

iSPECTRON: A simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software. - Francesco Segatta; Artur Nenov; Daniel R. Nascimento; Niranjan Govind; Shaul Mukamel; Marco Garavelli (J. Comput. Chem., 2021)

QuYBE - An Algebraic Compiler for Quantum Circuit Compression. - Sahil Gulania; Zichang He; Bo Peng; Niranjan Govind; Yuri Alexeev (SEC, 2022)

An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts. - Yasemin Yesiltepe; Niranjan Govind; Thomas O. Metz; Ryan S. Renslow (J. Cheminformatics, 2022)

Quantum error mitigation and correction mediated by Yang-Baxter equation and artificial neural network. - Sahil Gulania; Yuri Alexeev; Stephen K. Gray; Bo Peng; Niranjan Govind (CoRR, 2024)

Projector-Based Quantum Embedding Study of Iron Complexes. - Jonathan M. Waldrop; Ajay Panyala; Daniel Mejia-Rodriguez; Theresa L. Windus; Niranjan Govind (J. Comput. Chem., 2025)