Ab initio theory of the Drude plasma frequency

Ab initio molecular orbital theory

Ab initio theory and modeling of water.

Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach, relying on the strongly constrained and appropriately normed (SCAN) density functional, provides such a description of water. SCAN accurately describes the balance among covalent bonds, hydrogen bonds, and van ...

Ab initio molecular dynamics: Theory and Implementation

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Ab initio study , Investigation of NMR ShieldingTensors and Vibrational frequency of 5-S-cysteinyldopamine

The interaction of dopamine and cysteine for formation of 5-S-cysteinyldopamine are investigated at theHartree-Fock level theory. The structural and vibrational properties of 5-S-cysteinyldopamine are studiedat level of HF/6-31G*.Interaction energy ( AE) is calculated -771.6923 Kcal/mol Rotational energy andthermodynamic parameters around two bond have been determined using HF/3-21G. Changes of...

Ab initio theory of the interlayer exchange coupling

Ab initio formulations of the interlayer exchange coupling (IEC) between two, in general non-collinearly aligned magnetic slabs embedded in a nonmagnetic spacer are reviewed whereby both the spacer and the magnetic slabs as well as their interfaces may be either ideal or random. These formulations are based on the spin-polarized surface Green function technique within the tight-binding linear m...