How can I show charge separation in a donor acceptor type conjugated polymer using DFT calculations?

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How does charge on working electrode changes with rising potential?

During performing CV of a GCE or modified GCE, we rise the potential in the first half of the cycle and reduce it in reverse half. During the first half, what is the nature of charge on GCE or...

25 February 2021 7,994 3 View

How to empty large intestine in mice ?

Hi all I am working on colon-targeted drug delivery for which I kept mice fasting for 6h using fasting grills during scotophase (dark period). I observed liquid fecal content in the cecum and...

23 February 2021 7,701 2 View

What are the new researchable area under Rice crop under Agronomy related to moisture stress and nanotechnology ?

I had already worked on the moisture stress and lot of works being done in rice regarding stress or drought. I want to know some very recent researchable areas in rice crop regarding moisture...

26 January 2021 5,518 7 View

What is the main advantage of using observer based fault tolerant controller(FTC) for sensor fault tolerance?

I am working on FTC for handling sensor faults in the system. I have read about observer-based FTC schemes which use error threshold-based logic between the states and estimated states. If a...

10 January 2021 5,771 2 View

Can we measure porosity of a composite by DSC (heat flow measurements)?

In the DSC conducted for A and B (image provided). B is a derivative of A. Can I conclude that the porosity of composite B is more than A, Since the heat flow is decreasing with increase in...

26 December 2020 9,104 3 View

Is there any guidelines/ recommendations to prevent or control screen addiction in children?

Nowadays, we are encountering with screen addiction in children especially during lockdown. I want to know any guidelines for screen control?

24 December 2020 7,194 3 View

Can a luenberger observer (even a modified version) be effective for a nonlinear affine system?

I want to know whether a luenberger observer or a modified form of it be effective for estimating the states of a system of the following forms: 1. x_dot = f(x,u,d); y = x 2. x_dot = f(x,u); y =...

20 December 2020 1,392 4 View

Can I carry out LC-MS for AuNPs?

Will it be helpful to know the nature of stabilizers used in synthesis of curcumin (if it has polymerized or not). Any specific measures to be followed to carry out these kind of experiments?

15 December 2020 2,283 4 View

Question on calculating the static mean polarizabilities using Gaussian Output files?

I performed an opt calculation on molecule A and got A_opt. I performed a freq calculation on A_opt and got A_opt_freq I performed a polar calculation on A_opt and got A_opt_polar. The A_opt_freq...

09 December 2020 1,188 1 View

How do we choose an appropriate isovalue in ESP/MESP analysis?

I am a beginner to this particular side of the theoretical analysis of a molecule using Gaussian and GaussView. What do the isovalues mean? What physical significance do they hold? How does one...

30 November 2020 1,648 3 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

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

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

Resistor definition in Piezoelectric bimorph with ANSYS workbench

Hello, good day! I am trying to simulate similar bimorph piezoelectric harvester with below commands. However, the output power doesn't change with resistor value. Please help to find the reason. ET,10,CIRCU94,0 !SET UP RESISTOR R,1,100000 !RESISTANCE VALUE TYPE,10 !SET ELEMENT TYPE E,1,2 !CREATE RESISTOR BETWEEN NODES 1 AND 2 Thanks in advance Regards,

02 March 2021 0 0 View

Why are the velocities so high in my Boussinesq approximation Fluent simulation?

Hello, I have a mechanism where air rises due to convective flows. In this simulation, nothing is driving the air except this. I understand that the Boussinesq approximation only works for small...

02 March 2021 4,910 3 View

Narges Masoumi

If you are using Gaussian, you can add NBO calculations which works based on Mulliken population analysis.

Sai Gourang Patnaik

Thanks Alrik and Narges. Yes I am using Gaussian for my work. I have tried mulliken population analysis before. However, that just gives atomic charge distribution. My goal however is to show n type and p type units in a n-p type conjugated polymer. Is that possible through some way in Gaussian?