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when we use gaussian 05 and calculate transition state, we get imaginary frequency so my question is what's the mean of ima. freq. and in my calculation we got imaginary frequency 1 or 2 ( what is...
05 June 2017 2,158 1 View
We are working on a study focused on adolescents' transition to adult care and are looking for a validated measure for satisfaction with the transition. So far the only measure that we have came...
28 February 2021 2,338 1 View
I would like to synthesize a transition metal doped TiO2 via solgel method. Hence, I would like to know which metal salt precursor to choose among Chloride, Nitrate, and Sulphate. A clear...
27 February 2021 4,285 3 View
Hi, Some background to my question: I have fitted 1st order multinomial Markov models with covariates. Since all probabiilties (for each row of the transition matrix) sum to 1, I estimate only...
22 February 2021 2,541 4 View
When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...
21 February 2021 3,198 2 View
Hi everybody, please, can someone tell us if the transition metals (W, Fe, Ni, etc ...) in silicon destined for solar cell manufacturing can be detected by ED-XRF technique. Note that the...
18 February 2021 6,231 4 View
Dear friends, I am a beginner at DFT calculation. I have done a structure optimization using DFT- B3LYP/6-31G*, Nevertheless, I don't know How to calculate the Atomic Polar Tensor (APT) in...
17 February 2021 9,082 3 View
Hello everyone, I want to perform some gaussian calculations and want to use Materials studio for my research work. Can anyone guide me how to get access to supercomputer resources in India for...
15 February 2021 8,264 3 View
Hi, I'm asking from the point of view of designing a research plan: How long (approximately) can it take to determine the transition state structure of an enzyme substrate using kinetic isotope...
14 February 2021 2,610 1 View
I am working on one optimization problem. the model with two states, the transition between the two states based on one threshold value (L = 5, which L< 5 -> Normal state, L== 5 ->...
11 February 2021 4,045 3 View
I am looking to run a 2x5 Mixed ANOVA to examine Sensory Processing Sensitivity in Highly Sensitive People (HSP) and Non_HSP. My Between-Subjects factor is HSP and Non-HSP. All participants tested...
11 February 2021 1,445 6 View
