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Page 1
Polymer dynamics in torsion space.
Henriksson KO, Pesonen J. Henriksson KO, et al. Among authors: pesonen j. J Comput Chem. 2010 Jul 15;31(9):1882-8. doi: 10.1002/jcc.21475. J Comput Chem. 2010. PMID: 20058226
Constrained molecular vibration-rotation Hamiltonians: contravariant metric tensor.
Pesonen J. Pesonen J. J Chem Phys. 2013 Oct 14;139(14):144310. doi: 10.1063/1.4823835. J Chem Phys. 2013. PMID: 24116622
In contrast to the existing methods, the present method does not involve evaluation of covariant metric tensors, matrix inversions, chain rules of derivation, or numerical differentiation. It is applied in the sequel paper [L. Partanen, J. Pesonen, E. Sjoholm, and L …
In contrast to the existing methods, the present method does not involve evaluation of covariant metric tensors, matrix inversions, chain ru …
A rotamer energy level study of sulfuric acid.
Partanen L, Pesonen J, Sjöholm E, Halonen L. Partanen L, et al. Among authors: pesonen j. J Chem Phys. 2013 Oct 14;139(14):144311. doi: 10.1063/1.4823836. J Chem Phys. 2013. PMID: 24116623
However, the presence of the rigid constraints also affects the kinetic energy operator resulting in the frozen mode correction, originally derived by Pesonen [J. Chem. Phys. 139, 144310 (2013)]. In this study, we compare the effects of this correction to several di …
However, the presence of the rigid constraints also affects the kinetic energy operator resulting in the frozen mode correction, originally …
40 results