Which one is most stable among the o-,m-,p-iodonitrobenzene in gaseous and solution phase? And why?
Most of the programs use rectilinear normal coordinates in frequency calculations. The molecular vibrations defined by rectilinear normal coordinates are based on the infinitesimal approximation...
01 February 2014 4,287 5 View
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04 May 2013 3,968 8 View
How do I identify electronic transitions (sigma to sigma*, pi to pi*, n to sigma* and n to pi*) in experimental UV-Vis spectra of molecules with help of TD-DFT calculations?
03 April 2013 3,721 7 View
ONIOM (High level:Medium level:Low level) is the hybrid method of Morokuma and co-workers that enables different levels of theory to be applied to different parts of a molecule/system and combined...
02 March 2013 632 3 View
How to calculate the RMSD values for a MD simulation using MOE?
07 August 2021 0 0 View
When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.
16 June 2021 0 0 View
effect of double bond on the flexibility of polymers
07 April 2021 0 0 View
I am writing to request some information for making polymer color flakes. I would appreciate the help.
17 March 2021 0 0 View
I am at the beginner level in drug design and drug discovery, and I am interested to learn more about this field. Which books are highly recommended to start from and gives me all essential...
02 March 2021 8,437 2 View
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