Can anyone explain the variation of density of ethanol with respect to temperature?

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How to create POSCAR file for VASP-DFT calculations for a water-graphene system?

I actually want to have few water molecules on graphene sheet in a POSCAR file format so that I can run DFT calculations in VASP. I tried this in VESTA where I added a water molecule on Graphene...

03 April 2018 785 5 View

What is the equation that describes the directional dependent shear modulus of orthorhombic crystals in polar co-ordinates?

May be the question is bit specific, but I want to know if anyone has any idea about it, just in case. I know the relations for bulk modulus and Young's modulus from the paper (J. Appl. Phys. 109,...

08 September 2015 2,552 1 View

How can I relax an Orthorhombic structure using vasp?

I don't want to use ISIF 3 tag (in vasp) because I actually need to know how the b/a and c/a ratio changes over a set of volumes. Let's say for a given Orthorhombic structure, initially I don't...

07 August 2015 4,551 8 View

What is the Lennard-Jonnes potential of Titanium?

Hi, I am looking for a LJ-type potential for Titanium. Does anyone have idea about it ? Actually, I tried the EAM potentials for Ti but it didn't work out at least while calculating the phase...

06 July 2015 7,552 2 View

Does anyone know how to calculate free energy using quasi-harmonic Debye model using PHONOPY?

For some unstable states, one should expect negative phonon frequencies in the harmonic approximations. If you have negative phonon frequency then you can't get the free energy using that. For...

02 March 2014 1,745 10 View

Could anyone share some experience where to start with Python?

Could anyone share some experience, links, documents related to work with Python etc.

08 September 2013 9,049 14 View

Could anybody share a simple document or note on Projector Augmented Wave (PAW) method?

I just want have some detail on PAW method and am looking for a simple note which must include the basics of PAW method. In addition, if there are any DFT related materials, please share.

05 June 2013 9,985 5 View

Materials Studio 6.1 problem

I am trying to run a quench molecular dynamics on a molecule. This molecule consists of Cyclopentadienyl rings with Fe together with a (CH)2 chain. I am using Materials Studio 6.1 (Accelrys)...

01 February 2013 5,433 7 View

How to calculate free energy change (Gibbs free energy) during phase-transition using GAUSSIAN?

Can anyone tell me how to calculate free energy change (Gibbs free energy) during phase-transition using GAUSSIAN.

31 December 2012 7,054 6 View

Question related to GAUSSIAN

Is it possible anyway to calculate free energy change during phase transition (liquid-gas or gas-liquid) using GAUSSIAN?

11 December 2012 5,906 1 View

How to calculate CCS for Sodiated adduct ions and Multiply Charged Ions?

I'm currently working on calculating the collision cross section (CCS) for various ions, and I'm facing challenges when dealing with sodiated and multiply charged ions. Most of the resources I’ve...

08 August 2024 8,329 0 View

Best mask design for metal deposition aiming build a Perovskite solar cell device?

What types of mask designs for metal deposition, to be used in a PVD system, are best suited for perovskite-based solar cells?

31 July 2024 4,835 3 View

Inquiry on Maximum Nucleic Acid Volume for 2.5 mL Liposome Solution?

I am currently working on a project involving liposomes and need to determine the maximum volume of siRNA that can be added to a 2.5 mL liposome solution with a total lipid concentration of 10...

30 July 2024 6,420 1 View

CAD File of human's & rat's respiratory airways ?

Dear all, I am working on particle deposition in human's & rat's respiratory airways using CFD and I am looking for the 3D CAD file for my simulations (STEP or IGES format). If somone has such...

29 July 2024 1,092 2 View

How can I use DFT-D3 correction ( Siesta version 5.0.1)?

Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...

27 July 2024 5,748 0 View

EDC carbodiimide and NHS easter 's half life among different pH?

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25 July 2024 8,738 0 View

Mechanochemistry: ball to powder mass or ball to powder volume?

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23 July 2024 9,938 1 View

How to eliminate the carry-over effect in GC-MS/MS system?

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22 July 2024 5,492 6 View

MDCI module in Orca software?

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21 July 2024 1,632 0 View

What is wrong with my input file?

im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely...

16 July 2024 6,040 4 View

Tariq Mohammad

Hope this will help you:

http://www.springerlink.com/content/t072275144244201/

Tanmoy Chakraborty

Thanks..

Robert Q. Topper

I thank you also, this reference will be very useful to me in my teaching!

Ulrich Deiters

look up the ThermoC project, http://thermoc.uni-koeln.de/index.html, go to the demonstration page, select the "JS" equation of state, run program xthN