Which is the form of the initial NIR spectra Matrix for PLS regression?

Dear all, I am studying the calibration with PLS methods and, a point that I could not find, is the form that the initial matrix of the spectra is build. Which parameters are used? Is...

04 May 2016 1,168 3 View

Which is a good program to draw a good art PES curve?

31 December 2015 551 8 View

Tunnelling Effect Correction?

Hello, I have been trying to include tunnelling correction to my rate constant and activation energies, but it is not clear how apply it and how to calculate it. In some studies they used Truhlar...

06 July 2015 8,290 8 View

Why B3LYP was not re-optimized?

When I was studying adiabatic methods (hybrids) the first to apply three parameters to correlation integral was Perdew, giving the B3PW91. Later, it was suggested to apply full correlation method...

02 March 2015 9,663 6 View

Computational Chemistry & Industry?

Computational Chemistry has the basic application in academic field. Years ago there was the idea that the application in industry could help a lot to design new products but it seems that this...

02 March 2015 6,468 6 View

Is DFT a better method than CCSD(T)/cbs?

Hello, Recently I recalculate the thermochemistry of a reaction with CCSD(T)/CBS and the results are more lower in energy than how I assumed. The original information was with...

31 December 2014 872 8 View

How can I perform a CCSD(T) calculation?

11 December 2014 5,020 16 View

How can I Config. CCSD(T)/cbs in g09?

Hello, I have an article that uses a ccsd(t)/cbs calculations. I want to reproduce this calculations but I couldn't find any references about cbs (complet basis set) or how can I configure in...

10 November 2014 3,889 6 View

Problems with CCSD(T) variables?

Hello, Recently I start running ccsd(t) calculations in g09 but the output tells that a variables are required for run the job. I am gamess user it don't give this problem. I try searching the...

09 October 2014 6,935 3 View

Can anybody help me to implement GPU in CUDA?

Hello, Recently I have installed the CUDA 6.5 for window. On the other hand I have gamess.13-64.pgi.linux.blas working on a i7 4cores and I have a NVidia GT630 (2Gb).My intention was to include...

08 September 2014 432 7 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

How to compare two groups with only two measurements?

Hiiiii everyone! I have an enquiry on statistical analysis. I was looking for many forum and it's still cannot solve my problem. I want to compare means of two groups of data but only with two...

03 March 2021 8,796 3 View

What's the best way to measure growth rates in House sparrow chicks from day 2 to day 10?

What's the best way to measure growth rates in House sparrow chicks from day 2 to day 10? Since, the growth curve from day 2 to 10 won't be like the "Logistic curve" it might not follow logistic...

03 March 2021 1,401 3 View

What is the production process of CaFe ferroalloys?

I looking for ferro calcium production process

03 March 2021 1,755 4 View

12% ledeburitic cold work tool steel, etched for revealing retained austenite, any help for clarifying?

Hello everyone. Given microstructure image belongs to a 12% ledeburitic cold work tool steel (annealed and tempered). The sample was etched with picral (100 mL ethanol and 4 g picric acid). I...

02 March 2021 4,119 3 View

Where can I find life cycle inventory or assessment of non woven materials?

Dear network, I am looking for the LCA or LCI or at least the energy balances of the non woven fabrics process for my master project, in specific for natural fibers, yet I have found...

02 March 2021 9,662 1 View

How Relativistic effects is one reason for lanthanide contraction?

The Lanthanide contraction which is the decrease in ionic radii of the elements in the lanthanide series from atomic number 57, lanthanum, to 71, lutetium, is due to poor shielding of the 4f...

01 March 2021 2,272 4 View

How Can I bring as much common elements in steel as possible to calculate stable phase(s) in OpenCalphad?

As I was tweaking step-by-step OpenCalphad6 Macros step1.ocm involving phase and thermal property calculation of a High-speed steel, I could not incorporate more than 6 elements in the steel...

01 March 2021 8,840 1 View

How can you bring two structures together to create an adhesive bond in LAMMPS?

I have created an Ice 1h crystalline structure and an Aluminium substrate structure and equilibrated both at 250K. Now I need to bring them together in a way that an adhesive bond is created....

01 March 2021 3,325 2 View