How to perform ab initio Rietveld refinement to obtain chemical structure from PXRD data?

Please aid with software as well as strategies in order to get X-ray structure in a similar fashion to single crystal X-ray refinement. We have D2 Phaser-Bruker XRD instrument to obtain PXRD data...

07 August 2019 7,917 2 View

How can I carry cryclotrimerization reaction of acetophenones to yield 1,3,5-triarylbenzenes?

We want to obtain 1,3,5- triarylbenzenes starting from acetophenones and their cyclocondensation reactions. Preferably should be used atmospheric conditions for this reaction. Solvent or solvent...

09 October 2015 1,011 5 View

How to remove dicyclohexylurea without column separation from the "DCC + Amine + Carboxylate -> Amide" condensation reaction.

We obtained the corresponding amide in THF or CHCl3 but it can not be easily recrystallized to separate it from reaction mixture. Amide is of fatty acid nature.

01 February 2013 643 10 View

How to functionalize, e.g. TiO2, nanoparticles to get free carboxylic acid groups into the surface for further coupling of substrates?

The functionalization can be developed during the synthesis of nanoparticles or once that they are already obtained through a second step in the preparation methodology.

11 December 2012 1,992 6 View

What is the best methodology to obtain amides starting from carboxylic fatty acids or from esters, and aromatic amines

Could be described (non)catalytic procedures.

11 December 2012 2,000 7 View

Where can I find an online resource to get XRD JCPDS files?

01 January 1970 9,755 71 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

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

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

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

I am interested in medicinal chemistry field, which books are highly recommended to learn from?

I am at the beginner level in drug design and drug discovery, and I am interested to learn more about this field. Which books are highly recommended to start from and gives me all essential...

02 March 2021 8,437 2 View