How can I calculate the polarizability using MOPAC?

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04 May 2016 4,721 0 View

How can i calculate the electronegativity for molecule from semiempirical method?

03 April 2016 5,238 1 View

Is there any correction for the lower electron affinity that got from semiempirical method?

Your toughest technical questions will likely get answered within 48 hours on ResearchGate, the professional network for scientists.

03 April 2016 451 0 View

IS polarizabilities computed automatically via RM1 or i should calculate it ?

03 April 2016 6,025 0 View

Is there any website or book that have experiment data of ionization potential and electron affinity of bio molecules?

11 December 2015 2,190 2 View

How to analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 View

Why almost every element would be metallized in sufficiently high pressure and low temperature?

(This statement is from wikipedia, BTW). What is so special about metallic bond that is limiting high-P low-T state of a matter (as long as individual atoms exist, not white dwarf of neutron star...

02 March 2021 3,309 2 View

What is recommended for solid domain in ANSYS FLUENT?

Should I mesh the solid domain ? or should I use wall thickness? or Shell conduction? for Heat Transfer between two fluids of a Heat Exchanger. what is recommended?

01 March 2021 9,785 3 View

How can i resolve the "final solutuin is not converged" error in Comsol for my heat transfer simulation??

I have been trying to simulate heat transfer problem in Comsol 5.5 for long time but it always throw an error stating: "Failed to find a solution. Maximum number of Newton iterations...

28 February 2021 8,626 3 View

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 View

PUC19 as a transfer plasmid for lentiviral delivery?

Hello, Is it possible to use pUC19 as a transfer vector to be packed in using the second generation viral particles packaging system( pMD2.G; psPAX2 plasmids)? As far as I understand it there is...

28 February 2021 4,868 2 View

How to add missing citation?

Dear colleagues, I have found that many authors have a concern regarding their missing citation in RG because often citation in RG is lower than google scholars. I also missed some citation...

26 February 2021 928 6 View

Centrality measures computation in Biblioshiny/ Vosviewer?

26 February 2021 7,279 2 View

How to properly calculate the fluid solid heat transfer between polypropylene matrix and glass fiber in a porous medium?

I'm building a cfx model of thermoplastic pultrusion process on ansys and i have a doubt on how is the proper way to set this parameter in a porous medium

24 February 2021 1,915 1 View

How to formulate Energy minimization in Molecular dynamics simulation for alloys using meam potential?

during MD simulation, the atoms are not moving as per required. The problem (as per my observation) lies in energy minimization technique. upon application of tensile strain in x or y direction,...

22 February 2021 380 5 View