Cyclic amines
For example, in phenol, how to calculate the bond dissociation enthalpy of each bond using gaussian? What are steps?
08 September 2019 5,174 3 View
Why the theoretical values (vibrational and NMR ) obtained through Gaussian is higher than experimental values? NMR was computed using GIAO technique and vibrations were calculated using B3LYP...
05 June 2019 8,671 5 View
What are the books/papers to learn about quantum confinement in 1D, 2D and 0D nanostructures? What are books/papers to know more about nanoelectronic devices?
31 December 2018 1,540 8 View
How to commence simulations in nanoscale? In which part of the code do we introduce the nano dimensions?
11 December 2018 6,285 7 View
How to calculate thermal and electrical conductivity of an organic compound using Molecular dynamic simulations?
10 November 2018 842 4 View
How to view the conformation change in protein after 50 ns MD simulations?
01 February 2018 9,503 3 View
In Non-linear optical activity what does negative polarizability of an isolated molecule indicate (through gaussian calculation)?
10 November 2017 5,004 1 View
We have multidisciplinary Journal in the college (St. Joseph's Journal of Humanities and science). We publish Research articles in all the disciplines. Till now we have published 8 issues as four...
09 October 2017 3,422 5 View
Can anyone suggest books/papers which clearly explains pi-alkyl, pi-pi T shaped and pi-Sulphur interaction?
09 October 2017 2,583 4 View
I do MD simulations in SGE cluster using gromacs 5.0.2 version. After exporting the path and libraries correctly, I gave the following commands gmx grompp -f mdp/eql2.mdp -o eql2 -pp eql2 -po...
08 September 2017 9,522 3 View
Hello everyone I am looking for one or some books for propertes and behaviors of stochastic fibre orientation composites. unfotunately I could not find any suitable reference for thias by...
04 August 2024 3,461 3 View
I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...
31 July 2024 631 4 View
I am attempting to conjugate PEG to an amino acid at the C-terminus, for the purposes of producing nanoparticles. I have been told that PEG modified with amine groups can be used for this purpose,...
31 July 2024 2,033 1 View
I am editing a book for Springer Nature on recent advancements and future trends in biomaterials for orthopedic and trauma applications, with a publication date slated for early next year. If you...
29 July 2024 5,015 9 View
Some educational books with practical exercises of the "Idrisi Selva" software, which have step-by-step visual training for predicting the change of land use/land cover and including the use of...
28 July 2024 4,168 0 View
Several Complex Variables and Integral Formulas Dear researchers, how can we download this book? Please help?
22 July 2024 4,120 4 View
In the aquaculture and fish nutrition research field, a number of growth and somatic indexes are often used, including specific growth rate (SGR), feed conversion rate (FCR), protein efficiency...
22 July 2024 2,480 4 View
I am new to research. The boiling point of triethyl amine (NEt3) is 89 degrees centigrade. I am skeptical that when I will let the hydrogen escape which is getting generated in situ, I will also...
21 July 2024 7,284 4 View
Asking for recommendations about affordable publishing
17 July 2024 1,555 1 View
I read several information security books. How do I start writing anti-virus softwares ？
13 July 2024 8,180 1 View
