Quantum mechanical simulation of the hydrogen molecule

Quantum Mechanical Study of the Structure, NBO and HOMO–LUMO Analysis of Molecule Oxaliplatinium

Oxaliplatinium is an anticancer drug, used in chemotherapy. To investigate the oxaliplatinium structure based on frontier orbital analysis, thermodynamic analysis and natural bond orbital (NBO) theory is the main objective of the present research. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The NBO charges, the values of electric dipole moment (µ) of ...

quantum mechanical study of the structure, nbo and homo–lumo analysis of molecule oxaliplatinium

A critical theory of quantum entanglement for the Hydrogen molecule

In this paper we investigate some entanglement properties for the Hydrogen molecule considered as a two interacting spin 1 2 (qubit) model. The entanglement related to the H2 molecule is evaluated both using the von Neumann entropy and the Concurrence and it is compared with the corresponding quantities for the two interacting spin system. Many aspects of these functions are examinated employin...

Quantum simulations of the hydrogen molecule on ammonia clusters.

Mixed ammonia-hydrogen molecule clusters [H2-(NH3)n] have been studied with the aim of exploring the quantitative importance of the H2 quantum motion in defining their structure and energetics. Minimum energy structures have been obtained employing genetic algorithm-based optimization methods in conjunction with accurate pair potentials for NH3-NH3 and H2-NH3. These include both a full 5D poten...

modification of nanoclay for improving the physico-mechanical properties of dental adhesives

هدف اصلی این مطالعه تهیه یک سامانه نوین چسب عاجی دندانی بر پایه نانورس پیوند شده با پلی متاکریلیک اسید، نانورس پیوند شده با پلی اکریلیک اسید، مخلوط نانوسیلیکا و نانورس پیوند شده با پلی متاکریلیک اسید، مخلوط نانوسیلیکا و نانورس پیوند شده با پلی اکریلیک اسید و نانورس پیوند شده با کیتوسان اصلاح شده با گلایسیدیل متاکریلات است. پیوند پلی متاکریلیک اسید و پلی اکریلیک اسید بر ری سطح نانورس در حضور و ...