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PyADF - A scripting framework for multiscale quantum chemistry., , , , , , , and . J. Comput. Chem., 32 (10): 2328-2338 (2011)Molecular mechanics models for the image charge, a comment on "including image charge effects in the molecular dynamics simulations of molecules on metal surfaces"., , , , , and . J. Comput. Chem., 38 (24): 2127-2129 (2017)Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK., , , and . J. Chem. Inf. Model., 61 (5): 2109-2115 (2021)SPFP: Speed without compromise - A mixed precision model for GPU accelerated molecular dynamics simulations., , and . Comput. Phys. Commun., 184 (2): 374-380 (2013)An extensible interface for QM/MM molecular dynamics simulations with AMBER., , and . J. Comput. Chem., 35 (2): 95-108 (2014)Relativistic (SR-ZORA) quantum theory of atoms in molecules properties., , , and . J. Comput. Chem., 38 (2): 81-86 (2017)Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units., , , and . J. Chem. Inf. Model., 63 (3): 711-717 (February 2023)Developing a Best Practices Training Program in Cyberinfrastructure-Enabled Machine Learning Research., , , , , , and . PEARC, page 390-394. ACM, (2023)Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program., , , , , and . J. Comput. Chem., 38 (4): 238-249 (2017)Optimization of auxiliary basis sets for the LEDO expansion and a projection technique for LEDO-DFT., , and . J. Comput. Chem., 26 (12): 1242-1253 (2005)