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On the emergence of molecular structure. Tunneling splittings from symmetrized PIMD. Rovibrational transitions of the methane-water dimer. Our group participates at the AMOC.
Ricin, a highly toxic protein. Computer Chemistry Consultancy provides services. To the chemical, pharmaceutical and biotech industry. Development of tailored scientific software. Development of macros and scripts.
Important recent papers in computational and theoretical chemistry. A free resource for scientists run by scientists. Wednesday, March 14, 2018. L Zhang, J Han, H Wang, R Car, Weinan E. simulate liquid water using ab initio. FF transferability, however, is likely where .
How to hand in PhD thesis in Duisburg-Essen. Manipulating Gromacs tools and core code. Manual on Computational Physical Chemistry of Ionic liquids at Interfaces. Useful Articles on Improving Productivity.