What basis set to use?
05 June 2016 2,506 9 View
During the past three months I have noticed that some research gate members asked questions, however, they never commented on their peers answers, & others asking questions that they know...
01 February 2016 5,342 20 View
10 November 2015 8,246 6 View
We have designed and synthesized a number of prodrugs for commonly used drugs and looking for a place to conduct toxicity tests for these novel compounds.
10 November 2015 1,055 4 View
Please, specify, column, flow rate, mobile phase and wavelength.
10 November 2015 1,651 2 View
Please, write all the procedure steps.
10 November 2015 9,372 11 View
What basis set to use if the size of the organic cation is 50-65 atoms including hydrogens?
10 November 2015 3,198 3 View
Please, specify column, flow rate, mobile phase and wavelength.
10 November 2015 6,841 2 View
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
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
(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
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
Hello every body Does any one has any idea to help me choose a reasonable basis set for intermediate metal ions (i.e Fe2+, Mn2+, Cu2+ and exc.) interactions with guanine or other DNA organic...
01 March 2021 6,187 2 View
Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...
28 February 2021 7,882 2 View
We are working on a study focused on adolescents' transition to adult care and are looking for a validated measure for satisfaction with the transition. So far the only measure that we have came...
28 February 2021 2,338 1 View
I would like to synthesize a transition metal doped TiO2 via solgel method. Hence, I would like to know which metal salt precursor to choose among Chloride, Nitrate, and Sulphate. A clear...
27 February 2021 4,285 3 View
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
24 February 2021 1,005 1 View