Is it possible to generate a theoretical XRD pattern from a Gaussian output file?

I am using the representative cluster approach to study MOF-ligand interactions. I have Gaussian output files of an optimized representative cluster of a Metal Organic Framework before and after...

09 October 2017 5,786 4 View

How to determine the formation constant of a metal ion complex considering the effect of the solvation sphere explicitly?

I am trying to calculate the free energy of formation of Ferrous-phenanthroline 1:1 complex in water using Gaussian 09. I need to consider solvation of Ferrous ion explicitly and have calculated...

01 February 2017 8,974 3 View

Why am I getting Gaussian Convergence errors for frequency calculation of an already optimized structure?

I am trying to conduct a frequency calculation on an already optimized molecular geometry by changing its charge and applying an electric field. For most field values I try, I get convergence...

10 November 2016 6,337 7 View

Why do Excimer and Exciplex emissions give broader spectral bands than Fluorescence relaxation?

It is known that relaxation of Excimers produce spectral bands which are of greater wavelength and broader than relaxation bands of monomer excited state. Why is the band broadening? My argument...

05 June 2016 4,788 8 View

Why do the variation of Aromaticity and reactivity towards electrophiles in five membered heterocyclic compounds show different variation patterns?

05 June 2016 5,208 4 View

What is the most Operating System (OS) which can be INSTALL on Tiny hard devices like Raspberry Pi (RPi) hardware ?

I'm targeting to deploy a mesh network and manually configure MANET routing protocols. I'm preparing scenarios, architectures, and hard devices needed to do that. Are there some step-by-step...

03 March 2021 1,931 5 View

Can we classify HV and LV lines based on line length?

I have dataset which shows the length of power lines. I need to classify the lines based on the line length. Is there a rule to classify the High voltage (HV) and low voltage (LV) lines based on...

03 March 2021 4,116 4 View

After a reference from Int J Body Compos Res, can any body help?

Hi, I am after the reference below, my library says it cannot obtain a copy either locally or internationally, any help appreciated! Chris Wang ZM, Heshka S, Wielopolski L, Pi-Sunyer FX, Pierson...

03 March 2021 6,193 1 View

Irradiation data for JAPAN?

Hi, Could you help me to get the latest (2019, 2020) solar resource data for a particular site in JAPAN? PV GIS and NSRDB data are not in reach to JAPAN, I'm looking for some other database for...

03 March 2021 961 3 View

What is the production process of CaFe ferroalloys?

I looking for ferro calcium production process

03 March 2021 1,755 4 View

Is there a classification scheme for rock cavities or caverns with respect to their size and shape?

The range of forms and sizes of cavities in rock is very big. Is there a classification scheme for rock cavities regarding their size and shape?

02 March 2021 4,511 3 View

Is there a powerful system for the security of the systems distributed on IoT systems?

Is there a powerful system for the security of the systems distributed on IoT systems?

02 March 2021 3,858 10 View

Can we distinguish the type of free fluid inside the pelvic and abdominal cavities whether blood or serous fluid using the ultrasound?

during ultrasound examination of acute abdomen, sometimes we see free fluid , can we know the type of fluid ,whether blood or not , using ultrasound only? if yes , what are the sonographic...

01 March 2021 7,476 4 View

Which is suitable for use with Python? MySQL or SQL Server?

Which is suitable for use with Python? MySQL or SQL Server? What is your suggestion?

01 March 2021 3,422 3 View

Can water be extracted from Olivine?

I have always been interested in geology and wondered about how unique structures of materials behave in different circumstances. I stumbled upon Olivine, the magnesium iron silicate, and heard...

28 February 2021 7,330 4 View