5H superHeavy Hydrogen by A.V. BELOZYOROV,

April 3, 2017 | Physical Chemistry | By admin | 0 Comments

By A.V. BELOZYOROV,

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THEOCHEM) 861:85–96. 77. , Koseki, S. 2004. A new hierarchical parallelization scheme: generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO). J. Comput. Chem. 25:872–880. 2 Introduction .................................................................................................... 37 Methodology and Implementation.................................................................. 1 ABINIT-MP Program: Outline of Implementation............................

A 110:2493–2499. 71. , Tomasi, J. 1997. A new definition of cavities for the computation of solvation free energies by the polarizable continuum model. J. Chem. Phys. 107:3210–3221. 72. S. 2006. The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO). J. Comput. Chem. 27:976–985. 73. , Grimme, S. 2007. Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability, Phys. Chem. Chem. Phys. 9 3397–3406.

Sci. USA, 105:1849–1854. 26. , Nagase, S. 2007. Accuracy of the three-body fragment molecular orbital method applied to Møller– Plesset perturbation theory. J. Comput. Chem. 28:1476–1484. 34 The Fragment Molecular Orbital Method 27. , Kitaura, K. 2007. Time-dependent density functional theory with the multilayer fragment molecular orbital method. Chem. Phys. Lett. 444:346–350. 28. , Kohno, T. et al. 2007. Ab initio NMR chemical shift calculations on proteins using fragment molecular orbitals with electrostatic environment.

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