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Large-Scale Normal Coordinate Analysis on Distributed Memory Parallel Systems., , , , , and . IJHPCA, 16 (4): 409-424 (2002)Large-Scale Normal Coordinate Analysis for Molecular Structures., , , , and . SIAM J. Scientific Computing, 23 (2): 563-582 (2001)A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations., , , , and . Journal of Computational Chemistry, 40 (2): 532-542 (2019)Assessment of standard force field models against high-quality ab initio potential curves for prototypes of pi-pi, CH/pi, and SH/pi interactions., , , , , , and . Journal of Computational Chemistry, 30 (14): 2187-2193 (2009)A Computational Workflow for Designing Silicon Donor Qubits., , , , , , , , and . CoRR, (2016)Neural Network Simulations on Massively Parallel Computers: Applications in Chemical Physics., , , , and . IWANN, volume 686 of Lecture Notes in Computer Science, page 454-458. Springer, (1993)Computation of internal coordinates, derivatives, and gradient expressions: torsion and improper torsion., , and . Journal of Computational Chemistry, 21 (7): 553-561 (2000)Neural Network-Graph Theory Approach to the Prediction of the Physical Properties of Organic Compounds., , , and . Journal of Chemical Information and Computer Sciences, 34 (4): 832-839 (1994)Treatment of multibody interactions in molecular simulations of systems with general bond networks., , and . Journal of Computational Chemistry, 18 (12): 1513-1522 (1997)A Toxicity Evaluation and Predictive System Based on Neural Networks and Wavelets., , , , , , , , and . Journal of Chemical Information and Modeling, 47 (2): 676-685 (2007)