How to find dissociation energy for an organic molecule or dye doped metal ligand using Gaussian 09?

Dear Researchers, I have prepared an organic molecule combined with a dye. When it is experimentally exposed to sunlight (Visible or UV), what could be its stability or dissociation. I wish to...

04 May 2019 8,021 4 View

How to create gaussian input file for an organic molecule with metal ligand?

Dear Researchers, I am trying to find how a metal atom interacts with an organic ligand taken and to find its applications towards metal sensing. In this regard, can anyone tell me the different...

03 April 2019 2,111 3 View

Information required about Crystal and Materials studio softwares to study material properties?

May I request any of our research gate mates to tell me the details about the Crystal 09 and Materials studio softwares which are required to calculate material properties? Give me the detail...

05 June 2018 9,198 0 View

Gaussian error termination while doing PBS freq calculation, can anyone help to overcome this?

Dear all, I tried to run Gaussian calculation for Graphene layer from the test file and have successfully optimized it. While I try to calculate the frequencies and other orbital analysis...

04 May 2018 9,953 1 View

PBC calculations are meant for solid state calculations instead of gas phase of any molecules or only crystalline materials?

Dear all, I have a basic clarification regarding PBC calculations. Generally when we perform Gaussian calculations it will be in gas phase. My question is that PBC calculations meant for crystal...

04 May 2018 8,026 1 View

What is the method to obtain bond lengths and bond angles from powder xrd data?

Dear all, I am working with powder samples which are synthesized and some were purchased directly. In this regard, I use Gaussian 09 software to find optimized parameters like bond lengths and...

07 August 2016 3,242 10 View

How to complete dual dihedral PES scan simultaneously with having redundant coordinates?

Hi all, I have done previously PES scan by simultaneously rotating two dihedrals and have got the gaussian scan grid. Now, I wish to know that using opt=modredundant I have tried to run scan again...

06 July 2016 7,757 4 View

How to overcome this problem in sharing number of processors of a cpu?

Dear all, I am using a serial version of Gaussian 09 in my institution. In this regard, I want to share multiple processors for my optimization, when I am trying to do so while submitting the job...

06 July 2016 6,437 1 View

How can I overcome negative frequencies that occur during Gaussian calculations?

How can I overcome negative frequencies that occur during Gaussian calculations?.

07 August 2015 3,684 4 View

Can anyone kindly suggest how I can calculate the thermodynamic properties for a molecule?

Which software helps us to do the same?

02 March 2015 8,286 11 View

How to analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 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

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

Do you know any MR image dataset?

I would like to research on MR images (0.5T and 3T). Can you please suggest some websites that I can download dataset including both 0.5T and 3T MR images? Thank you.

02 March 2021 7,735 3 View

Do you know good and user-friendly programs to measure plant quantitative traits?

For my research i will need to measure plant quantitative traits (especially leaves area and roots length, but would be nice to add some more information). I recently discovered...

01 March 2021 5,035 2 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

Any suggestions for a website that allows you to create questionnaires and gather unlimited data (Totally free)?

I have found only four of them; www.surveyplanet.com www.online-anket.gen.tr www.surveey.com and of course google forms. Expecting to see your suggestions if there is any. Thank you

28 February 2021 3,237 3 View

How can we theoretically calculate Elemental analysis(percentage) of atoms in covalent organic framework?

For example in one research article the Elemental analysis values of COF-TpPa-1 ( Triformylphloroglucinol (Tp) (63 mg, 0.3 mmol), Paraphenylenediamine (Pa-1) (48 mg, 0.45 mmol) are as follows...

24 February 2021 1,265 6 View

How to Control Whiteflies in coconut leaves?

24 February 2021 1,005 1 View

Do I need to ask permission to use pictures for my questionnaire?

I would like to use some photo from a government website for my questionnaire. But, different photo is from the different owner. So, should I just get permission from that government body or still...

23 February 2021 1,631 3 View