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EDRIXS: An open source toolkit for simulating spectra of resonant inelastic x-ray scattering.

, , , and . Comput. Phys. Commun., (2019)

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EDRIXS: An open source toolkit for simulating spectra of resonant inelastic x-ray scattering., , , and . Comput. Phys. Commun., (2019)The atom assignment problem in automated de novo drug design. 2. A method for molecular graph and fragment perception., and . J. Comput. Aided Mol. Des., 9 (4): 351-358 (1995)The atom assignment problem in automated de novo drug design. 3. Algorithms for optimization of fragment placement onto 3D molecular graphs., and . J. Comput. Aided Mol. Des., 9 (4): 359-372 (1995)The atom assignment problem in automated de novo drug design. 5. Tests for envelope-directed fragment placement based on molecular similarity., and . J. Comput. Aided Mol. Des., 9 (5): 457-462 (1995)Molecular structure matching by simulated annealing. III. The incorporation of null correspondences into the matching problem., and . J. Comput. Aided Mol. Des., 5 (2): 107-117 (1991)Hydration in drug design. 3. Conserved water molecules at the ligand-binding sites of homologous proteins., and . J. Comput. Aided Mol. Des., 9 (6): 521-531 (1995)Molecular structure matching by simulated annealing. IV. Classification of atom correspondences in sets of dissimilar molecules., and . J. Comput. Aided Mol. Des., 5 (2): 119-133 (1991)Hydration in drug design. 1. Multiple hydrogen-bonding features of water molecules in mediating protein-ligand interactions., and . J. Comput. Aided Mol. Des., 9 (6): 500-512 (1995)Molecular structure matching by simulated annealing. I. A comparison between different cooling schedules., and . J. Comput. Aided Mol. Des., 4 (3): 295-316 (1990)Hydration in drug design. 2. Influence of local site surface shape on water binding., and . J. Comput. Aided Mol. Des., 9 (6): 513-520 (1995)