What is the difference between 6-311G ** ++ and 6-311G (d,p) ++ basis in Gaussian or jaguar software?

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Gibbs free energy and Thermodynamic stability?

could anyone please explain a bit about relationship between gibbs free energy and thermodynamic stability of a ligand?

08 September 2017 7,647 0 View

How would I allocate memory and processor for DFT gaussian calculation?

my laptop has corei7 processor and RAM 6 Gb. I want to know about memory and allocation of processor in link tab. last night I tired for 5 core processor and memory 2Gb it said 2070 code...

08 September 2017 5,759 1 View

APC free publication, is there any international journal where can i publish my research article freely

as i am student and i don't have funding. so i an little bit bemused where should i submit my manuscript for free publication. i am from Bangladesh. is there any opportunity available in any...

07 August 2017 6,217 15 View

What will happen if my drug doesn't follow lipiniski rules

EGCG is a compound which does not follow lipiniski rules, so what to do.. can't I use it as ligand?

07 August 2017 4,626 3 View

How can i perform molecilar dynamics simulation using NAMD/VMD software on win 10

I am eagerly waiting for learning and practicing Molecular dynamics. During practice I can not handle software with it's implementation . please help me about this

06 July 2017 918 6 View

Basis set and input instruction to calculate HOMO and LUMO using Orca for Imidazolium based organic salts?

Hey there, As a synthetic chemist delving into theoretical calculations for my imidazolium-based organic molecules, I would greatly appreciate any guidance on the appropriate input instructions...

09 August 2024 5,444 7 View

GC-MS retention index prediticon?

Hello experts, Does anyone know any free software about retention index prediction ?

08 August 2024 7,403 2 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...

07 August 2024 8,414 2 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?

Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...

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...

04 August 2024 6,265 1 View