How to calculate effective exchange integral (Jab) values between two metal ions within a model dimer structure using gaussian or turbomole packages?

We want to quantitatively calculate effective exchange integral (Jab) values between two metal centres within a dimer structure having different configurations. The aim is to check ferromagnetism,...

11 December 2018 5,585 2 View

Why is excited state geometry optimization taking longer time than expected?

31 December 2015 4,482 6 View

How can I fix the error "Error in internal coordinate system'' while opt=qst2 calculation for locating a transition state?

I am performing TS calculation for a system using QST2 method. But repeatedly i am getting the error as ''Error in internal coordinate system.'' The last few lines of the output file are...

10 November 2015 9,065 3 View

How to fix the error "Error Termination via Link1e in /opt/g09/l101.exe'' while locating a TS in QST2 method?

10 November 2015 419 2 View

How to model the Transition state of a reaction or any of its steps in a binary solvent mixture?

08 September 2015 1,910 1 View

Is pentavelency of carbon possible in case of intermediates found in IRC calculations?

I have a reaction in which an intermediate is having a negative charge on oxygen. when i located the TS and i did IRC i got an intermediate in which the oxygen which should have negative charge...

08 September 2015 8,390 1 View

Can anyone suggest me proper method to locate a transition state of a reaction?

06 July 2015 7,407 4 View

How can we restrict symmetry or point group in Gaussian?

I have a porphyrin system having D2h point group. How can i restrict its Symmetry in Gaussian

04 May 2015 7,457 1 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

Gel electrophoresis result for total RNA samples, 1.5 Agarose gel was used, How to improve the integrity of RNA?

Gel electrophoresis, RNA degradation, RNA extraction from fresh tissue

02 March 2021 5,433 5 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

Timeout error!! Processor in the loop (PIL) using STM32F4 Matlab 2018a?

Dear Researchers I am trying to perform a PIL simulation using STM32F4 Discovery board and comunication serial USB TO TTL. During simulation I receive the following timeout error: An error...

01 March 2021 2,327 1 View

Where can I find atmospheric measurement profiles (temperature, density, etc.) between 300-800 km altitude?

I am investigating thermospheric mass density profiles between 300-800 km altitude. I would like to compare the variability with other parameters, including temperature, electron content,...

01 March 2021 5,902 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

No title

I am trying to find how to know the density needed for a pva electrospinning in a 0.6mm neddle, the electrospinning will be from top to bottom and the problem I really have is the solution because...

25 February 2021 2,615 3 View

Standard curve shifting over time. How do I stabilise the ELISA?

24 February 2021 1,365 3 View

How Can I clain a removal of a co-author?

I would like to make a correction in a co-author in your paper which is wrong. This name is also in other papers of Kenton Ko. Zey Ko is not a Co-author . The correct name is Zdenka...

24 February 2021 3,476 4 View