Can someone suggest a free software for Density Functional Theory calculations in Quaternary oxide system?

Can someone suggest a free software for Density Functional Theory calculations in Quaternary oxide system? Currently i am working in Rare Earth doped complex oxide systems for luminescence...

31 December 2018 9,315 3 View

What is the difference between crystallographic and spectroscopic site symmetry?

Difference between crystallographic and spectroscopic site symmetry.

08 September 2013 686 10 View

Distortion in Eu3+ site symmetry?

Eu3+ emission depends on the site symmetry. Absence of inversion symmetry leads to Electric dipole transition dominance, otherwise magnetic dipole transition dominates. The question is, is it...

06 July 2013 7,939 4 View

What is the difference between doping and substitution?

In inorganic phosphor papers we are usually using the term activator doping (sometimes activator doping percentage can be around 30% or more). Is it actually doping or substitution?

04 May 2013 5,251 28 View

SAED pattern for crystalline particles having size in the micro range

What is the additional information that we get from TEM SAED pattern other than XRD?

04 May 2013 7,193 2 View

In the crystal structure output diagram, is it possible to distinguish two elements that are going to the same crystal sites (eg. 16d or 16c.)?

For example consider the pyrochlore structure A2B2O6O'. We can modify the host as AA'BB'O6O'. Currently, I am using DIAMOND software. In it we can distinguish the two oxygen atoms as they are...

09 October 2012 256 9 View

What is the difference between an excitation spectrum and absorption spectrum?

I have taken both the absorption and excitation spectrum of europium (3+) doped phosphors (5, 10 and 20mol%). In the excitation spectrum with an increase in Europium substitution the intensity of...

06 July 2012 7,186 4 View

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MGL tools

20 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

How climate change will influences human and animal behavioral change?

The role of climate change influencing the human behavior as well as economics interest

01 June 2021 0 0 View