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Disambiguation of "Thiel, Walter"

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QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

, , , , , , , , , and . Journal of Molecular Structure: THEOCHEM, 632 (1-3): 1--28 (August 2003)
DOI: 10.1016/s0166-1280(03)00285-9

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Walter Thiel

Walter Thiel

Walter Thiel

Walter Thiel

Walter Thiel

 

Other publications of authors with the same name

QM/MM study of the taxadiene synthase mechanism., , and . J. Comput. Chem., 40 (21): 1902-1910 (2019)Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach., , and . J. Comput. Chem., 24 (6): 714-726 (2003)Description of peptide and protein secondary structures employing semiempirical methods., , and . J. Comput. Chem., 22 (5): 509-520 (2001)Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor., , and . J. Comput. Chem., 27 (12): 1324-1337 (2006)Multipoles and Symmetry, , and . Journal of Chemical Education, 72 (6): 505 (June 1995)Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2., , , and . J. Comput. Chem., 37 (19): 1801-1809 (2016)Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modeling., , , and . J. Comput. Chem., 36 (21): 1621-1630 (2015)Parallelisation in quantum chemistry: the MNDO code., , and . HPCN Europe, volume 919 of Lecture Notes in Computer Science, page 880-885. Springer, (1995)Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge., , , , , , , , , and 2 other author(s). J. Comput. Aided Mol. Des., 30 (11): 989-1006 (2016)Beyond the MNDO model: Methodical considerations and numerical results., and . J. Comput. Chem., 14 (7): 775-789 (1993)