How can you calculate the dielectric constant for 1:3 ratio (methanol:water) solvent?

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How to find the optimized geometry obtained from the guassian 09 is the minimum energy geometry without calculating the vibrational frequencies ?

Is there a way by which we can know the optimized geometry of a molecule is local minima without actually performing the frequency calculations. I just want to know is there any alternative way...

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What is the difference between graphene and graphene nanowalls ?

Is graphene nanowall is different from graphene ?

04 May 2016 1,669 2 View

How to calculate total charge transfer between surface and molecule using Bader Analysis ?

I generated cube files for (a) Surface (b) Molecule and (c) Surface + Molecule. Forumula: Charge Transfer = Bader Charge of (c) - Bader Charge of (a) - Bader Charge of (b). But it gives change...

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How to calculate the energy levels for acetylene using Huckel Molecular orbital Theory ?

I just want to know how one can use huckel MO theory for acetylene (2 pi bonds~4 electrons).

06 July 2014 8,314 10 View

How to calculate dynamic dielectric constant for a particular concentration of solution?

I optimized a molecule in a specific concentration of solvent (methanol) with dielectric constant (eps)=68.0 (from experiment) using G09. But for doing a frequency calculation it requires eps(inf)...

06 July 2014 7,633 3 View

How to optimize a molecule in a specific concentrated solvent using gaussian g09?

I did an experiment in a specific solvent 1:3 (methanol : water) ratio. I want to calculate the optimized geometry of the molecule in the same concentration of solvent using PCM as implemented in...

05 June 2014 5,672 2 View

How to calculate the bond polarizability in a molecule?

I want to calculate the value of polarizability of the bond in the presence and absence of external field for a molecule

11 December 2013 6,493 10 View

How to get the potential energy surface (PES) for adenine interacting with graphene using DFT?

I want to calculate the minimum energy geometries (mutiple minima) of adenine on surface of graphene

11 December 2013 609 10 View

How to differentiate polarizability of a sp bond compare with sp2 bond?

Is there any technique or property by which I can distinguish sp and sp2 bonds theoretically?

11 December 2013 7,487 2 View

Which molecular dynamics technique gives the interaction of small molecules?

I want to study the interaction of non covalent interaction of amino acid and naphthalene.

11 December 2013 6,605 5 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

Is changing the medium during the experiment overestimate the results?

I am experimenting with cancer and non-cancer cells in a 12-well plate for 4 days with a seeding density 1*10^4/well, however, I noticed that the control group growth rate slows down on D3. Should...

07 August 2024 2,283 2 View

Is it possible to plot the atom-projected band structure using GPAW?

Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...

07 August 2024 269 3 View

Should I include H atom into C3N5 when i am doing DFT modelling?

Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...

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How does grain and grain boundary affect the ceramic when studying its dielectric properties?

I am not able to get good literature and the physics behind how first these grains and grain boundaries arises out of no where when we make a pellet to study its dielectric properties and then how...

07 August 2024 5,177 3 View

Are there any good simple systems or platforms to recommend?

In order to show people the beauty of control and enhance enthusiasm for learning control theories, are there any good simple systems or platforms to recommend?

05 August 2024 10,034 1 View

Why do exism movements become permanent dictatorship threats within liberal democracy thinking under majority rule-independent rule of law system?

Exism movements after gaining power within liberal democracies under majority rule and independent rule of law system become permanent dictatorship threats, but why this is the case is not clear...

04 August 2024 8,125 3 View

How to use Density Functional Theory to calculate carrier mobilities of solid system?

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04 August 2024 8,894 1 View

The Optimal Experimental Approach for Gene Function Analysis?

What is the most suitable experimental setting to understand the consequences of a particular gene: (1) targeted degradation of the specific transcription factor (TF) of the gene, followed by...

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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