Ab initio calculation of the neutron-proton mass difference.

Material for Ab initio calculation of the neutron - proton mass difference

Calculation of Neutron Dose Ratio of Heart, Lung and Liver due to breast cancer Proton Therapy using MCNPX code

Introduction: The proton beam produced in particle accelerators has an appropriate therapeutic potential. In this research, proton therapy of breast cancer is simulated using the MCNPX code in a MIRD phantom, also the contribution of scattered neutron dose during the proton therapy were calculated for the Heart, Lung and Liver.   Materials and Methods: For si...

The low-temperature proton-ordered phases of ice predicted by ab initio methods.

The low-temperature proton-ordered counterparts for ice-Ih, ice-III, ice-VI and ice-VII are investigated by first principle methods in conjunction with a graph enumeration technique. Two experimentally well calibrated disorder/order transitions, ice-Ih/ice-XI and ice-VII/ice-VIII, are used to validate the methodology we used herein and in both cases our approach is able to reproduce major exper...

Ab initio study & Density functional investigational of Adenine & Thymine; Comparison of primitive Gaussian and NBO calculation

We have performed quantum-chemical ab initio in various basis sets at the Hartree-Fock andB3LYP levels for Adenine and Thymine with the program GAUSSIAN98. The Dipole,Quadrupole, Octapole and Hexadecapole moments and primitive in nine basis sets for thesemolecules are presented. The most stabilized forms of these molecules are observed in 6-311++G** basis set. We have evaluated coefficient hybr...

Synthesis and Ab Initio Study of Pyrano[2,3-d]pyrimidine Derivatives

Tetrahydrobenzo[b]pyran derivatives 1 were utilized for the synthesis of several new pyrano[2,3-d]pyrimidine derivatives 2. Compound 2 was obtained in the presence of Ac2O/H2SO4 (as a catalyst) and was confirmed by spectroscopic data such as IR, 1H NMR and 13C NMR. Ab initio calculation was carried out to study geometric optimization, t...