What is complex band structure?

Please someone tell me about the complex band structure of a 2D materials. How it differs from real band structure? Please refer me some books or documents of complex band structure.

09 October 2017 3,038 0 View

How can I find the crystallographic information file (CIF) for a Pentacene Crystal?

06 July 2016 5,551 3 View

How to do MD simulation of pentacene molecule?

I want to do MD simulation for pentacene. I want to know the Radial distribution function of pentacene with different Temperature and pressure.So How can I do it? Which Software is suitable for...

06 July 2016 5,167 7 View

How can i calculate energy of a naphthalene dimer?

05 June 2016 8,473 0 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

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

How to calculate Ligand-active site distance in a ligand-protein complex from MD simulation?

I have run a MD simulation of a ligand-protein complex in GROMACS using CHARMM forcefield. Reviewer has asked me to calculate Ligand-activesite distance and binding free energy of ligand with...

27 February 2021 4,703 1 View

Why do the air flow results vary totally when adding scalar in CFD ?

Dear All, We are using Autodesk cfd to calculate the air flow in a single sided naturally ventilated room, where air flow depends only on buoyancy due to temperature difference between inside and...

25 February 2021 9,602 4 View

How to model Supercritical water gasification (SCWG) process in Homer software?

Hi everyone How to model Supercritical water gasification (SCWG) process in Homer software?

25 February 2021 4,075 1 View

Steps to calculate activation energy by coats & redfern method?

I'm a chemistry student and I'm researching the kinetic degradation of mixed plastic waste. I'm having trouble calculating the activation energy by the coats & Redfern method. The data that...

24 February 2021 974 1 View

Is it possible to define biogas as a fuel in the reformer process(scwg) in Homer software?

Hi every one Is it possible to define biogas as a fuel in the reformer process(scwg) in Homer software? Biogas fuel is not available in the options thanks

23 February 2021 6,518 3 View

Are there any candidates for an Einstein's bare cosmological constant?

It is commonly accepted that General Relativity has its own 'bare' cosmological constant that contributes together with the cosmological constant resulting from vacuum energy density for an...

23 February 2021 5,448 8 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...

21 February 2021 3,198 2 View