Hi,
How to calculate diffusion coefficient using ab-initio molecular dynamics (AIMD) in Quantum Espresso package? Any help will be highly appreciated.
Hello, Can anyone provide me with the absorption coefficient of methane gas at 7.7 um? Any reference?
06 August 2024 980 5 View
Hello everyone! I am currently exploring the performance of large models in understanding knowledge in specific domains, and attempting to construct a knowledge framework similar to what...
05 August 2024 5,729 2 View
Regarding a model for simulating battery charge and discharge, what do you consider to be high fidelity? What is the acceptable percentage of error (regardless of the metric)? Could you suggest...
03 August 2024 5,358 0 View
need to open an account to upload my published papers
01 August 2024 9,255 1 View
All plants are green but some of these plants becomes yellow. I did not found any reason. Please help me to find out the real problem.
01 August 2024 589 4 View
Hi everyone, Recently I have been conducting Dynamic Light scattering experiments in a micellar solution at 5 and gel at 37 degrees of Celsius with latex particles of diameter 190-500 nm. While...
01 August 2024 1,168 4 View
I am using a Bruker 600M solid-state NMR spectrometer with a Micro 2.5 microimaging system. The test sample is a tube of 1M LiCl aqueous solution, and the nucleus detected is 1H. I am trying to...
01 August 2024 9,227 1 View
Hi there, My question is: What standard curves should be used while estimating Tot GSH and GSSG by kinetic method using GR enzyme mediated recyling with DTNB chromophore? Actually I am following...
01 August 2024 8,217 1 View
Hello. Thanks for your consideration to see my question. Recently, I conducted XPS anaylsis of g-CN that is prepared from thermal polycondensation of DCDA, so-called conventional bulk-g-CN,...
30 July 2024 9,824 2 View
N=6 Comparing pre and post test likert scale responses. Participants are mix of practicing & preservice teachers.
30 July 2024 7,233 4 View
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
kindly reply me. Thanking you in advance.
05 August 2024 7,727 4 View
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
Why is the molecule's orientation with an electric field affect polarizability? Electrons are diffuse enough to be independent with respect to orientation and effect of electric field on...
03 August 2024 7,843 1 View
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
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
Molecular docking software/ websites?
02 August 2024 8,704 7 View
Dear all, I am working on particle deposition in human's & rat's respiratory airways using CFD and I am looking for the 3D CAD file for my simulations (STEP or IGES format). If somone has such...
29 July 2024 1,092 2 View
Dear All Gromacs User I would like to restart MD without using checkpint .cpt files? I heard there is a way for acheiveing this. Any input and sugegstions are most welcome. Thanking You Budheswar
29 July 2024 3,084 8 View
Good day, I am a student trying to work on Autodock for a project regarding Ligand-DNA interaction so i am quite new to molecular docking. i have followed tutorials and did all the steps...
28 July 2024 2,136 4 View