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Efficient parallelization of perturbative Monte Carlo QM/MM simulations in heterogeneous platforms., , , , , and . IJHPCA, 31 (6): 499-516 (2017)Atomdroid: A Computational Chemistry Tool for Mobile Platforms., , and . Journal of Chemical Information and Modeling, 52 (4): 1072-1078 (2012)Comparative calculations for the A-frame molecules [S(MPH₃) 2] (M = Cu, Ag, Au) at levels up to CCSD(T), , , and . Chem. Phys. Lett., 405 (1-3): 148–152 (2005)Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase, , , and . J. Chem. Phys., (2008)Accelerating the Computation of Induced Dipoles for Molecular Mechanics with Dataflow Engines., , , , and . FCCM, page 177-180. IEEE Computer Society, (2013)Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies., , , , , , , , and . Journal of Computer-Aided Molecular Design, 28 (4): 375-400 (2014)High-accuracy computation of reaction barriers in enzymes, , , , , , , , , and . Angew. Chemie - Int. Ed., 45 (41): 6856–6859 (October 2006)Correlation regions within a localized molecular orbital approach, , and . J. Chem. Phys., (2008)Calculation of smooth potential energy surfaces using local electron correlation methods, and . J. Chem. Phys., (2006)Visualizing dispersion interactions through the use of local orbital spaces., and . Journal of Computational Chemistry, 38 (1): 15-23 (2017)