Shaumik Ray

9 Questions 24 Answers 0 Followers

Questions related from Shaumik Ray

How to get the vectors for each atom of all vibrational modes in IR spectra calculation in Materials-Studio CASTEP ?

I am simulating crystal structures of tricalcium silicate, dicalcium silicate, etc. to obtain the IR spectra of the molecules using CASTEP. When I do the Anaylsis of the IR spectrum, I can see all...

10 October 2017 5,971 4 View

How can I run a simulation of 2 or more molecules (in a cluster form) connected by intermolecular Hydrogen-bonds in Gaussian software?

I want to simulate the vibrational frequencies of a cluster of molecules (2, 3 or 4 molecules) connected by Hydrogen bond in Gaussian Software. But I am getting an the following error...

04 April 2015 7,388 10 View

How can one calculate charge and multiplicity of Dicalcium Silicate and Tricalcium Silicate?

I need to do frequency calculations of Dicalcium Silicate and Tricalcium Silicate. What are the charge and multiplicity of the these molecules? Thanks

03 March 2015 1,713 4 View

Can the effective mass of an electron or a hole be greater or less than it's actual mass?

For electron (or a hole) of a particular semiconductor (element or compound) how does the effective mass relate to the actual mass?

10 October 2014 6,912 10 View

If I know the space group of a crystal structure of a chemical, how do I find out the point group of a single molecule?

I want to do DFT simulations of the full crystal structure as well as a single molecule of a chemical (organic). I have completed the full crystal simulations and want to check the changes in the...

04 April 2014 7,298 4 View

How can you save the Vibrational Mode animations as movies?

I am doing full crystal simulations in Crystal09 software and seeing the vibrational modes in Moldraw/Jmol visualization softwares. I want to save the vibrational modes as a movie file. How to go...

03 March 2014 2,262 5 View

Where can I find the position of hydrogen atoms in Thymine?

I am drawing a crystal structure of Thymine (to study the vibrational IR frequencies) and have created the structure by giving positions of carbon, nitrogen and oxygen in VESTA. However, from the...

01 January 2014 3,816 4 View

Can GaussView software be used competently to draw crystal structure of organic and various other bio-molecules?

I am interested to study the Far -Infrared resonances of molecules and for that I intend to simulate the crystal structures. Thanks.

07 July 2013 6,865 18 View

Where can I find the crystal structure of 2-Formylbenzonitrile, 3-Formylbenzonitrile, and 4-Formylbenzonitrile?

How are multiple molecules connected for the isomers? I am trying to get the details because I want to check the simulations in a DFT Software and match with my experimental results. I found a...

06 June 2013 7,757 6 View