Chemical Shift Calculation with DFT using Gaussian, How to Include Ring Current/ Anisotropic Effect?

I wish to calculate 13C chemical shift the CH3 carbon in ethyl benzene or similar molecule where the ring current may excert shielding effect on chemical shift of 13C signal. Would you please...

03 April 2017 6,974 1 View

How can I incorporate a basis set downloaded from EMSL library with DFT Gausian?

I would like to use cc-oVDZ-PP with corresponding ECP for heavy atom Au and ccpVDZ for light atom. Would you please help me how to specify those basis set in a Gaussian input file. I am used to...

10 November 2015 6,857 2 View

Why H2O2 is oxidative, how to explain from molecular orbital point of view?

I have the question above. I try to find the MO diagram for the molecular and to look for the low energy LUMO orbital, but i was not able to find any. I wanted to read about it to gain...

09 October 2015 478 0 View

Horiba DAS6 software for lifetime decay fitting, can anybody help?

The Horiba DAS6 software in my computer is down. If you have the software in your lab, wound you mind helping me to fit the .das data into first order exponential decay and export the outcome to...

06 July 2015 6,755 10 View

Could anyone help with the instrument setup for diffuse reflectance measurement, ?

I am trying to do a UV-Vis diffuse reflectance measurement using a Perkin Elmer Lambda 750 instrument. Do you have experience with the instrument set up, where and how to put the sample in the...

05 June 2015 9,235 15 View

What maybe the reason that makes the cell culture media turn cloudy?

I recently experienced a problem with cell culture. The media in the T75 flasks turns cloudy. What maybe the reasons and how to resolve the problem. Im working with A549 and Hela cancer cell...

02 March 2015 2,620 16 View

Interaction between anticancer drugs with biomolecules: Suggestion for biomolecules please?

I am currently working testing some compounds for cytotoxicity on cancer cell lines. We seek to understand/elucidate the working mechanism also. Could you please advice what additional test should...

01 February 2015 4,282 0 View

Can someone help with Hela Cell line culture to test for drug cytotoxicity?

I started working on cell line cytotoxicity testing for some of my compounds, mainly to determine IC50 on Hela cancer cells. I have some question, please advice: - I read that we should split...

10 November 2014 5,229 7 View

Can you advise me on electron density difference plots?

06 July 2014 3,114 25 View

How important is the stability test in Gaussian-DFT?

Please advise me about the stability test for Gaussian/DFT calculation. It is common that in reported papers, frequency check is mentioned but to much lesser extend is stability test. I test for...

06 July 2014 7,596 7 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

How can the use of Jolly Phonics improves the quality of reading, speaking and writing in rural disadvantaged communities in Papua New Guinea?

Jolly Phonics reading program is an effective way to teach early reading to young learners. How can lectures at the university prepare early childhood student teachers to teach Jolly Phonics to...

03 March 2021 3,731 3 View

What is the production process of CaFe ferroalloys?

I looking for ferro calcium production process

03 March 2021 1,755 4 View