Ehrenfest approximation adiabatique born oppenheimer ?

Choup Mathieu Daryl @Choup-Mathieu-Daryl

26 May 2025 0 5K Report

Ecrire un code octopus(fichier d'entree en python) permettant de traiter la molecule de dihydrogene en se servant de la methode Ehrenfest ( la dynamique moleculaire noyaux classiques + TDDFT electrons) interpreter , commenter et analyser les resulats obtenus et les comparer à ceux de la methode PSE(noyaux ponctuels immobiles)

Badges
Science topic

More Choup Mathieu Daryl's questions See All

Solvent recovery after extraction - Separation of Isopropanol + Water - how to do it best?

I want to make some yeast extractions with a protocol that uses Isopropanol and NaOH. So in the end i will have an azeotrope of Isopropanol and Water that comes from the cell and NaOH. Can you...

08 July 2024 9,201 2 View

Where can I find an in-depth resource that will discuss the 10-item JBI Critical Appraisal Checklist for Qualitative study per criterion?

I tried to google it but only the JBI website shows anything. I was hoping to see a much more thorough explanation of the 10 questions, but I could not find any. Thank you for your advice.

03 July 2024 2,220 1 View

TLC - Chamber saturation problems - what to do to avoid?

I am trying to use a method from a paper by Do et al (https://www.sciencedirect.com/science/article/abs/pii/S0021967320311043?via%3Dihub) for a plant fingerprint. Short version: what could be...

31 May 2024 3,983 0 View

How to calculate the abscissa and ordinate for the interpersonal circumplex ?

Hello I'd like a little clarification on how to calculate the abscissa and ordinate for the Interpersonal Circumplex. After ipsatising each score for octants, I use Wiggins' (1995) formula to...

21 May 2024 6,876 0 View

Resoudre l'equation de Mathieu avec Python(Spyder) ?

Soit l'équation de Mathieu : x¨+[delta+epsilon*cos(t)]x=0 *Ecrire un programme python qui resoud numriquement cette equation pour plusieurs...

13 May 2024 5,797 2 View

Which paper can you recommend for chamber saturation in TLC?

Hi there, adding a paper or towel to the tlc chamber is told to fasten the chamber saturation in TLC. But i could not find any information what paper can best be used for that - which works/which...

24 April 2024 7,496 4 View

Troubleshooting TLC - Plant extract - strange in polar mobile Phase - What could be the reason?

I wanted to create the fingerprint of a phenol rich plant extract (dried powder, 15min ultra sound extraction in methanol) following the paper of Do et al (Complementary developing solvents for...

22 April 2024 10,033 4 View

Membrane protein extraction using hypotonic lysis?

I am working with suspension cells, JY cells in particular. I have been using hypotonic lysis (buffer components: 10 mM Tris-HCl pH 7.4) to attempt to obtain cytosolic and membrane protein...

18 March 2024 6,545 4 View

Contaminated Sample - Influence of mold on yeast / Lipids?

Yeast from a small scale fermentation was heat inactivated and stored in a refrigerator after centrifugation - about 60-70% water content. The Yeast was planned for lipid/sterol extraction. Sadly...

07 February 2024 5,296 5 View

What are some colorectal cancer datasets I can use to compare gene expression of CRC vs normal samples/patients?

Doing research on MSS-CRC and have shortlisted a few targets. Was wondering if there are any public datasets that looks at gene expression of genes in MSS-CRC compared to other types of CRC and...

14 October 2023 1,523 1 View

Has anyone applied Python in the field of textile engineering for data analysis, automation, or smart textiles?

I'm currently exploring the application of Python in textile engineering, specifically in areas like data analysis, process automation, and the development of smart textiles. I'm interested in...

10 August 2024 7,429 2 View

Request Python code?

Request Python code from this article : Gender equity of authorship in pulmonary medicine over the past decade. THANKS!

08 August 2024 6,242 2 View

Why does everyone use vs code?

Visual Studio Code (VS Code) has become a popular choice among developers for several reasons: 1. **Free and Open Source**: VS Code is free to use and open source, making it accessible to...

07 August 2024 7,013 4 View

Are there instances where molecules with larger molecular weights exhibit greater mobility than those with smaller molecular weights?

Hi, I know that low molecular weight (MW) molecules generally tend to have higher mobility, while high molecular weight molecules tend to have lower mobility. However, in my experimental...

06 August 2024 1,495 2 View

How can i do multivariate Time Series forecast using MLP, ANFIS and LSTM?

I need the python code to forecast what crop production will be in the next decade considering climate and crop production variables as seen in the attached.csv file.

05 August 2024 2,977 3 View

For an in-vitro drug release study, what molecular weight cut-off (MWCO) dialysis bag is required for a 117 kDa protein?

kindly reply me. Thanking you in advance.

05 August 2024 7,727 4 View

Need help with my research project on open source SIEM and machine learning?

Hello everyone, I am currently working on a research project that aims to integrate machine learning techniques into an open source SIEM tool to automate the creation of security use cases from...

04 August 2024 3,196 2 View

How to start a Molecular Dynamics Simulation?

Is it possible to conduct a molecular dynamics simulation to see the effects of a specific carbohydrate on the structure of lipids (e.g., micelle structure)? I am a beginner in this field and plan...

03 August 2024 3,371 3 View

Which will be the best software for the Hydration shell analysis with molecular dynamics?

I am using a windows system, what software I should use for hydration shell analysis with molecular dynamics?

02 August 2024 3,143 4 View

Can anyone provide me with molecular docking softwares/ websites?

Molecular docking software/ websites?

02 August 2024 8,704 7 View