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Dynamics of fluid flow inside carbon nanotubes, , , and . Nanotechnology, 7 (3): 241 (1996)Petascale Simulations of the Morphology and the Molecular Interface of Bulk Heterojunctions, , , , , , , , , and . ACS Nano, 10 (7): 7008-7022 (2016)PMID: 27299676.Structure and Electronic Properties of Edge-Functionalized Armchair Boron Nitride Nanoribbons, , , and . JOURNAL OF PHYSICAL CHEMISTRY C, 116 (29): 15675-15681 (2012)Inverse design of two-dimensional materials with invertible neural networks., , , , and . CoRR, (2021)A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations., , , , and . J. Comput. Chem., 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 . J. Comput. Chem., 30 (14): 2187-2193 (2009)Computation of internal coordinates, derivatives, and gradient expressions: torsion and improper torsion., , and . J. Comput. Chem., 21 (7): 553-561 (2000)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)A Computational Workflow for Designing Silicon Donor Qubits., , , , , , , , and . CoRR, (2016)A single molecule rectifier with strong push-pull coupling, , , , , , , , and . JOURNAL OF CHEMICAL PHYSICS, (2008)