Energy partition method

The energy partition method described here is essentially the same as Pettifor s bond order potential(12,13). He and his coauthors utilize it to analyze chemical bonds of variety of materials quantitatively 14). 

The energy partition method, using the Fock matrix and MO coefficients based on orhonormalized basis functions, was adopted to indicate bond strength. 

Gallego R. and Ortiz M., A Harmonic/Anhamionic Energy Partition Method for Lattice Statics Computations, Modelling Simul. Mater. Sci. Eng. 1, 417 (1993). 

Eskandaii K, Van Alsenoy C (2014) Hydrogen-hydrogen interaction in planar biphenyl a theoretical study based on the Interacting Quantum Atoms and Hirshfeld atomic energy partitioning methods. J Comput Chem 35 1883-1889... 

Calculations of relative partition coefficients have been reported using the free energy perturbation method with the molecular dynamics and Monte Carlo simulation methods. For example, Essex, Reynolds and Richards calculated the difference in partition coefficients of methanol and ethanol partitioned between water and carbon tetrachloride with molecular dynamics sampling [Essex et al. 1989]. The results agreed remarkably well with experiment... 

Chymotrypsin, 170,171, 172, 173 Classical partition functions, 42,44,77 Classical trajectories, 78, 81 Cobalt, as cofactor for carboxypeptidase A, 204-205. See also Enzyme cofactors Condensed-phase reactions, 42-46, 215 Configuration interaction treatment, 14,30 Conformational analysis, 111-117,209 Conjugated gradient methods, 115-116. See also Energy minimization methods Consistent force field approach, 113 Coulomb integrals, 16, 27 Coulomb interactions, in macromolecules, 109, 123-126... 

Korchowiec J, Uchimaru T (2000) New energy partitioning scheme based on the self-consistent charge and configuration method for subsystems application to water dimer system. J Chem Phys 112(4) 1623—1633... 

The basis sets are selected from those presented in the previous Tables. First it can be stated that using the SMO method the kinetic energy / partitioned total energy ratios calculated according to the monomers are close to -1. It is found by using other basis sets, too [18, 19]. The results presented here also support that the separator of the SMO method works adequately. 

Dissection of the energy into atomic energies with the help of the virial partitioning method. 

TABLE 7. Atomic energies and atomic charges of cyclopropane, cyclobutane and propane as calculated by the virial partitioning method"... 

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