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Performance Evaluation of NWChem Ab-Initio Molecular Dynamics (AIMD) Simulations on the Intel® Xeon Phi™ Processor., , , , and . ISC Workshops, volume 10524 of Lecture Notes in Computer Science, page 404-418. Springer, (2017)NWChem: New Functionality., , , , , , , and . International Conference on Computational Science, volume 2660 of Lecture Notes in Computer Science, page 168-180. Springer, (2003)Scalable Parallel Numerical Methods and Software Tools for Material Design., , , , , , and . PPSC, page 219-224. SIAM, (1995)Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations, , and . The Journal of Chemical Physics, 139 (7): 074114 (August 2013)Towards Highly scalable Ab Initio Molecular Dynamics (AIMD) Simulations on the Intel Knights Landing Manycore Processor., , and . IPDPS, page 234-243. IEEE Computer Society, (2017)Free energies for degradation reactions of 1,2,3-trichloropropane from ab initio electronic structure theory, , , , , and . J. Phys. Chem. A, (2010)Q# and NWChem: Tools for Scalable Quantum Chemistry on Quantum Computers., , , , , , , , , and 2 other author(s). CoRR, (2019)Periodic Plane-Wave Electronic Structure Calculations on Quantum Computers., , , , , , , , , and . CoRR, (2022)