How to find the optimized geometry obtained from the guassian 09 is the minimum energy geometry without calculating the vibrational frequencies ?

06 July 2017 9,844 1 View

What is the difference between graphene and graphene nanowalls ?

Is graphene nanowall is different from graphene ?

04 May 2016 1,550 2 View

How to calculate total charge transfer between surface and molecule using Bader Analysis ?

01 February 2016 2,146 8 View

How to calculate the energy levels for acetylene using Huckel Molecular orbital Theory ?

I just want to know how one can use huckel MO theory for acetylene (2 pi bonds~4 electrons).

06 July 2014 8,182 10 View

How can you calculate the dielectric constant for 1:3 ratio (methanol:water) solvent?

I want to use a dielectric constant of a specific concentration of solvent to optimize a molecule in gaussian g09

05 June 2014 5,077 2 View

How to optimize a molecule in a specific concentrated solvent using gaussian g09?

I did an experiment in a specific solvent 1:3 (methanol : water) ratio. I want to calculate the optimized geometry of the molecule in the same concentration of solvent using PCM as implemented in...

05 June 2014 5,555 2 View

How to calculate the bond polarizability in a molecule?

I want to calculate the value of polarizability of the bond in the presence and absence of external field for a molecule

11 December 2013 6,380 10 View

How to get the potential energy surface (PES) for adenine interacting with graphene using DFT?

I want to calculate the minimum energy geometries (mutiple minima) of adenine on surface of graphene

11 December 2013 519 10 View

How to differentiate polarizability of a sp bond compare with sp2 bond?

Is there any technique or property by which I can distinguish sp and sp2 bonds theoretically?

11 December 2013 7,379 2 View

Which molecular dynamics technique gives the interaction of small molecules?

I want to study the interaction of non covalent interaction of amino acid and naphthalene.

11 December 2013 6,506 5 View

Polymer composites suddenly solidifies?

I am making polymer composite by solvent mixing method. When I am trying to add filler solution in polymer solution it quickly get solidified. How to make them then uinform? It doesn't give time...

03 March 2021 7,540 4 View

What solvent can I used for Paal Knorr reaction between 6-amino hexanoic acid and 2.5 hexanedione?

I am try to make the Paal Knorr reaction between 2.5 hexnedione and 6-amino hexanoic acid, my problem is type of solvent to use, because 6-hexaminohexanoic acid is soluble in water but I am not...

02 March 2021 4,443 2 View

How to polymerize TEOS?

I want to polymerize TEOS on a surface. I know that NH4OH is a preferred catalyst and an alcoholic solvent should be used .But I can not find certain amounts of each material to use. Does any one...

02 March 2021 1,404 6 View

How can extract ciprofloxacin hydrochloride disolve in water er to organic solvent such as dichloromethan or any other solvent?

I need a procedure to extract the ciprofloxacin hydrochloride from aqueous solution by using dichloromethane in detail,. I thank you very much.

01 March 2021 4,306 1 View

How to separate water from glycerol solvent in a solvent recovery vacuum distillation column?

I am currently doing my third year design project. I have been assigned to design a glycerol recovery column in vinyl acetate monomer production. The process unit before the recovery column is an...

01 March 2021 9,525 4 View

What is the indication of the absence of peaks in Methanol electrooxidation CV curves ?

I have several question regarding the MOR; hope anyone help me better understand. 1- in CV using (KOH+MEOH) what is the indication of absence of the redox peaks? shouldn't they exist as a sign...

28 February 2021 4,851 8 View

How to make fractions of chloroform extract of plant, using seperating funnel?

28 February 2021 8,466 2 View

Why am i not getting solid after reacting APTES with salicylaldehyde?

The reaction of APTES with salicylaldehyde in ethanol leads to the formation of imine compound yellow solid which is mention in literature, but I am not getting yellow solid I don't know why? when...

28 February 2021 2,955 2 View

can I treat waste water containing solvents and alcohol with electrocoagulation?

there are solvents and alcohol in the waste water of a factory that produces disinfectants. Increasing this waste water requires very serious operations. Can I treat this waste water with...

27 February 2021 2,609 3 View

Why initial concentration of Pb not the same as calculated one when testing using AAS?

I am currently doing research on the adsorption of heavy metal using magnetic reduce graphene oxide. I use AAS to determine the concentration of the heavy metal. I prepare the Pb solution with...

26 February 2021 9,580 4 View