Dear All, What is the best calculation method to understand the interaction between molecule and Pt catalyst surfaceuUsing Spartan 16 software?

I need to compare between new and traditional structures for their catalytic activity with Pt-Catalyst to be used as ionomer in the catalyst coated membranes in Fuel cell applications. Anyone can...

09 October 2018 2,250 1 View

How to normalize the FT-IR spectra of the same thin film polymer membranes to increase the intensity of the small peaks????

How to normalize the FT-IR spectra of the same thin film polymer membranes to increase the intensity of the small peaks????

06 July 2016 389 2 View

Can you give me an explanation, if a crosslinking happened or not?

I'm preparing polyflourinated polyether-polyphenylene block copolymer using Ulmann Reaction (Ni(cod)2). and I prepared it many times befor and it was Ok. but this time New peaks appeared in 19FNMR...

01 February 2015 5,435 8 View

Does anyone have an idea about the best method to prepare Vilsmeier salts of ureas?

I tried different methods but either low yield or no product obtaied?

31 December 2014 5,775 4 View

What is the stability of benzyl azide as a side chain in sulfonated polyether sulfones under Nucleophilic polymerization conditions?

I want to prepare sulfonated poly ether sulfone from (diol contain benzyl azide in the ring) and diflouro derivatives. I want to know if the benzyl azide will still stable under nucleophilic...

08 September 2014 1,382 4 View

Can anyone help me find the best methodology to prepare polymer electrolyte for membranes?

I want to prepare polymers with sulfones or quaternary ammonium salts to used as membranes, I need some ideas for the best methodology in this way.

11 December 2013 5,233 1 View

How can the reaction of cyanoguanidine and ethylenediamine proceed?

Does anyone have an idea about that reaction? I want a nucleophilic attack of ethylenediamine on cyano group in cyanoguanidine. May it proceed in diluted HCl?

10 November 2013 6,824 3 View

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MGL tools

20 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

How climate change will influences human and animal behavioral change?

The role of climate change influencing the human behavior as well as economics interest

01 June 2021 0 0 View