Javad Noroozi

3 Questions 9 Answers 0 Followers

Questions related from Javad Noroozi

Atomization energy or formation enthalpy from QM calculation (Gaussian)?

Does anyone have experience estimating formation enthalpy or Atomization energy of molecules using Gaussian? I am trying to calculate this parameter for simple molecules like H2O and NH3, however,...

02 February 2018 6,642 3 View

Infinite dilution activity coefficient from molecular dynamics simulation?

Is it possible to measure infinite dilution activity coefficient of pharmaceutical solutes in water via molecular dynamics using conventional force fields with acceptable...

03 March 2015 3,018 1 View

Is anyone familiar with measuring the instantaneous axial temperature profile along an elongated water box in an NVT molecular dynamics run?

I am trying to measure instantaneous temperature profile along the z axis of an elongated box (x=y=45 and z=180 A) of 4000 water molecules divided into 100 equal slabs. Assuming each slab to be a...

01 January 2015 6,051 4 View