Also, is the implicit is same model as PCM, SDM which we can select from gauss view during job submission for gaussian?
How to determine the Flexure deformation of the column: For ductile RC structural components (beam and column), the flexural deformation is mainly concentrated within the plastic regions of the...
02 November 2023 1,212 0 View
I run simulations for IRC after picking a TS-geometry. In my input file Iam using the following keywords (irc=(calcfc,maxpoints=150,stepsize=10,maxcyc=1000) b3lyp nosymm def2qzvp). But after 50...
08 August 2023 9,393 0 View
HII I want to perform QST2 or QST3 using gaussian 16 to determine the transition state. I have got several saddle points for reaction with single imaginary frequency. I am trying to get IRC...
04 August 2023 9,789 1 View
I need optimization on Gaussian 16 using same xyz coordinates form ORCA output. But in Gaussian i am not getting the same optimized geometry as in ORCA (structure changed). Which is reliable...
21 May 2023 5,509 4 View
I want to ask a question, about the loading protocol, which is very important, mostly in literature, 2 types of instrumental assemblie were used, 1) first one is to apply the axial load on the...
16 April 2022 5,423 2 View
I want to calculate the molecular trajectories using ADMP at ambient temprature using g16 but i am facing error in giving desire temperature in reoutline. How to mention it for Molecular dynamic...
01 January 1970 3,246 0 View
Approximate concentrations are require in compared with the WHO permissible limts
11 August 2024 2,723 1 View
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
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
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
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
Hello What should be done to separate and identify organic acids in HPC when their RetTime is the same?Like oxalic acid with Propanoic Acid.or acids that have a very close RetTime.
07 August 2024 8,782 3 View
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
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
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
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