What is the meaning of 1 2 0.5 4 0.5 8 0.5 6 0.5 10 0.5 12 0.5 in geom=connectivity in Gaussian 09w ?

what is the meaning of 1 2 0.5 4 0.5 8 0.5 6 0.5 10 0.5 12 0.5 in geom=connectivity in Gaussian 09w ?

05 June 2018 4,213 0 View

Docking of a drug molecule to a protein in Autodock.

04 May 2017 9,018 1 View

Is it possible to do molecular dynamics in Gaussian 16?

Gaussian 16 direct calculation of molecular dynamics.

02 March 2017 2,124 1 View

I want to do molecular dynamics study of a small drug molecule with a protein using Gaussian 09W. How can I proceed?

02 March 2017 6,344 1 View

What information can we get from ADMP calculation using Gaussian 09W?

What information can we get from ADMP calculation using Gaussian 09W? There are trajectories and times in fs data. What can we resolve from those data?

31 December 2016 8,456 1 View

Raman spectra citalopram hydrobromide

Sir, I need the raman spectra of citalopram hydrobromide with the corresponding frequencies. Where can I find it?

09 October 2016 4,119 2 View

Is there any references for IR spectra of Is there any references for 1,5 dihydroxy 9,10 anthraquinone? The IR spectra is needed?

Friends, I am in need of the IR spectra of 1,5 dihydroxy 9,10 anthraquinone. Please help.

07 August 2016 3,063 2 View

Is there any reference for the ir spectra of 1,5 dihydroxy 9,10 anthraquinone?

IR or FTIR Spectra of 1,5 dihydroxy9,10 anthraquinone

07 August 2016 2,337 0 View

MP2 SCRF

I am doing MP2 calculation with scrf model for a hydrogen bonded intramolecuar system. It fails with the statement "UA0: Hydrogen 25 is unbound. Keep it explicit at all point on the UA0: potential...

31 December 2015 227 0 View

Any advice on Proton transfer (shuttle)?

How ground state and excited state Proton transfer (shuttle) in keto-enol tautomerism is done with Density Functional Theory using Gaussian 03/09? Please give some references.

11 December 2015 1,660 2 View

what is the simplest definition of ion exchange capacity

What this unit identifies for the ion exchange capacity ca. 0.92 meq. g-1. I am a newcomer in the membrane area. I just started. I highly appreciate your help

08 May 2021 0 0 View

what is the simplest definition of ion exchange capacity

What this unit identifies for the ion exchange capacity ca. 0.92 meq. g-1. I am a newcomer in the membrane area. I just started. I highly appreciate your help

08 May 2021 0 0 View

How the parameters (such as Mw, Chemical bonds, polymer bland and so on) affect the mechanic property of polymer (such as storage, loss modulus) ?

Anyone can recommend any books on such topics? Thanks in advance.

02 March 2021 8,457 2 View

How to quantitative analize the data of TNBS assay for gelatin?

Estemeed colleagues, I found some issues regarding the quantification of the data for TNBS assay. There are different protocols on how to perform that but it is clear to me the "fil rouge" that...

02 March 2021 2,616 1 View

Why almost every element would be metallized in sufficiently high pressure and low temperature?

(This statement is from wikipedia, BTW). What is so special about metallic bond that is limiting high-P low-T state of a matter (as long as individual atoms exist, not white dwarf of neutron star...

02 March 2021 3,309 2 View

New Journal, "Integrative Psychological and Behavioral Science" -- do you not know, and have you not seen, this done before?

Question to you and THEM, the New Journal, "Integrative Psychological and Behavioral Science" -- do you not know, and have you not seen, this done before? There appears to be a core problem for...

02 March 2021 3,024 2 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

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

Could you please recommend some good journal that accept very long revie papers (approximately 6000+ words) in neurosurgery, cancer biology ?

Could you please recommend some good journal that accept very long revie papers (approximately 6000+ words) in neurosurgery, cancer biology ?

01 March 2021 8,087 3 View

How to simultaneously perform multiple biochemical assays?

I am a research scholar working on heavy metal stress on plants. I will be doing biochemical characterisation( protein, carbohydrate, proline, antioxidant enzymes and many more assays) at interval...

01 March 2021 6,999 3 View