How to find the actual transition state of a reaction?

07 August 2016 7,713 4 View

When studying the mechanisms of OH radical attacking the DNA base pairs how to guess the transition state for addition reactions?

I have attached one of the reactant and its product.When used the qst2 method it gives an error.so I thought of using qst3 method for which I have to guess the TS.

04 May 2016 6,869 2 View

Why I get the error "" CORRECTOR INTEGRATION CONVERGENCE'?

I'm doing an IRC calculation for the TS structure of the reaction of adenine with OH radical.Although the IRC (forward) ran successfully the IRC(reverce) is giving the above mentioned error.I...

01 January 1970 2,064 0 View

Does any one know how i can prepare liver tissue with transmission electron microscope with good fixation?

i have problem in preparation of liver tissue with bad cell organelles and how i can adjust osmolarity

03 March 2021 8,890 1 View

I need to image mesoporous silica nanoparticles that are in ~100 nm size and do high resolution TEM to look at mesopores. what grids should I use?

Need to image mesoporous silica nanoparticles using the TEM. Also, need high resolution TEM images to see the mesoporous structure. Kindly suggest what kind of grids to use. Thanks, Shatadru

02 March 2021 1,787 2 View

Shall I skip the measurement model in SmartPLS?

Hello everyone, I had run a mediation model in SmartPLS using questionnaires that were already validated among my statistical population. A professor who edited my paper -though she is not...

01 March 2021 3,052 3 View

SEM or Multiple Regression for an analysis without Latent Variables?

Hello, I have three hypothesis to test, all with the same IV. I am testing if the effect of the IV on the first DV is mediated by awe. I am then measuring whether the effect of the IV on a...

26 February 2021 8,399 5 View

How to clean up TEM grid with plasma cleaner?

I need to clean the hydrocarbon contamination on the carbon substrate of TEM grid. However, I heard that substrate could be broken by the powerful plasma. My substrate is pure carbon, with ~3nm,...

23 February 2021 3,262 5 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

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

Magnetismic Gravity in the universe?

MAGNETISMIC GRAVITY What is magnetism? Something magnetic has a + and - charge. If 2 + or - are pushed if + and - are pulled. But what is the main reason for this? Why does magnetism have a pull...

21 February 2021 9,538 3 View

Specify the Burgers vectors for dislocations, which cannot be uniquely identified.?

1. A bcc metal single crystal was sliced along (1 -1 0) plane for TEM study. Assuming that the TEM available is equipped with a goniometer stage which tilts up to 45o. The Burgers vector of...

20 February 2021 2,370 1 View

Can fractal dimension of thin film surfaces affects the electrons energy states?

As fractal dimension of a thin film surface implies the irregularity in the surface. Is it possible that the energy states of the electrons are also affected by the fractal dimension?

19 February 2021 5,509 3 View

Can the intensity of this broad band in XRD mask other crystaline phases present?

I obtained a XRD diffractogram with significant broad band at low 2theta levels, also around 30 2theta another smaller broad band appears. It all points out to the existence of an amorphous phase....

19 February 2021 8,414 4 View