Calculating Overlap potentials in Gaussian?

All, I wish to calculate the donor acceptor interaction parameter for my systems containing an organometallic molecule in complexation with a cation. For that, I need the molecular overlap...

05 June 2019 7,185 1 View

P450 Energy minimization?

Hi all, I am trying to setup MD calculations for my P450 structure (pdb attached). I utilized AmberTools to generate a topology and then converted it to Gromacs format using ParmEd. When I start...

03 April 2019 7,157 7 View

How do I specify different basis sets for different elements in Gaussian?

I am optimizing a system containing cations in the presence of iron porphyrin in Gaussian. Using the recommended basis set 6-311g+(d) is turning out to be very computationally expensive. Can...

11 December 2017 5,010 0 View

Functional relationship by SVM?

Please help with sources for classifying functional relationship using Support vector Machines

11 December 2014 136 3 View

Can anyone help with chaotic time series prediction?

How can the training of NARX models be improved to give better predictions, and in that case, what would an ideal method be to predict a chaotic time series? How would the above be implemented?

07 August 2014 3,870 7 View

How can I optimize the NARX neural network?

Give suggestions for optimizing a NARX neural network to fit UASB reactor data. Is there any improved algorithms to incorporate into it such as GA?

07 August 2014 9,005 12 View

Chlorinated organic formation in odor control scrubbers using hypochlorite?

I'm involved in a study of odor control technologies for municipal wastewater treatment plant. One of the control options involves a chemical 2-stage (acid/alkaline) packed bed scrubber. The...

03 March 2021 3,661 2 View

Ester cleavage conditions?

Hi all, I need to cleave the ester in Ethyl 2-amino-1H-imidazole-5-carboxylate to make the carboxylic acid and retrieve the product from solution to use in downstream applications of linking to...

01 March 2021 8,766 3 View

How can we theoretically calculate Elemental analysis(percentage) of atoms in covalent organic framework?

For example in one research article the Elemental analysis values of COF-TpPa-1 ( Triformylphloroglucinol (Tp) (63 mg, 0.3 mmol), Paraphenylenediamine (Pa-1) (48 mg, 0.45 mmol) are as follows...

24 February 2021 1,265 6 View

How to Control Whiteflies in coconut leaves?

24 February 2021 1,005 1 View

What reaction will occur when adding hexamine into ammonium nitrate in an acidic medium?

Hello, I am investigating properties of water in oil emulsion explosives. And adding hexamine (hexamethylenetetramine) into one of the phases that are used to make the emulsion should increase the...

21 February 2021 8,680 1 View

How to get/count refractive index in gasses?

20 February 2021 8,202 6 View

Any Homemade Organic Synthesis Practices?

Hi everyone, I am a teacher of Heterocycles Synthesis, Is there a home practice that you recommend for undergraduate students? A simulator would also be useful Due to the pandemic, students...

18 February 2021 2,769 4 View

How to find the capacitive response frequency from the impedance plot?

I have done electrochemical impedance by using cyclic voltammetry for one organic material. from that, I plotted bode diagram. but actually, I am very confused about how to find the capacitive...

18 February 2021 3,023 3 View

How to predict the reaction pathway for electro organic synthesis?

Can anyone recommend some any software/models available that can predict substance reactivities and the reaction yield under a specific set of reaction conditions process and proposing pathways to...

17 February 2021 2,383 3 View

Can bio-decomposer be a successful alternative to reduce residue burning?

To maintain the proper crop plan most of the times there is not enough time to make the field ready for the next crop. In this particular context , can bio-decompser be a solution? What about...

16 February 2021 7,068 24 View