Dmitry Govorov

Dmitry Govorov
University of Cincinnati | UC · Department of Chemistry

Bachelor of Science
PhD student and graduate teaching assistant

About

2
Publications
365
Reads
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2
Citations
Additional affiliations
September 2014 - July 2019
Ivanovo State University of Chemistry and Technology
Position
  • Bachelor of Science

Publications

Publications (2)
Article
Sublimation of 1,3,3,6′-tetramethyl-8′-formyl-spiro-indoline-2,2′-[2H] -chromene (SP-1) and 3,6′-dimethyl-8′-formyl-spiro- (4-oxo-3,4-dihydro-2H-1,3-benzoxazine)-2,2′-[2H] -chromene (SP-2) was studied by Knudsen effusion mass spectrometry in the temperature range 309–363 K and 331–384 K, respectively. It has been shown that, in the temperature rang...
Article
In the temperature range of 388–506 K in saturated vapor over 1-ethyl-3-methylimidazolium trifluoromethanesulfonate (EMImTfO) ionic liquid along with the monomer neutral ionic pairs (NIP) C⁺A–, where C⁺ is EMIm⁺ (cation) and A– is TfO– (anion), the dimers (C⁺A–)2 were registered with a fraction of 0.5% for the first time. The corresponding associat...

Questions

Question (1)
Question
Hello. In a project I'm willing to try DFT-based force fields applied to molecular crystals. I don't have any problems with DFT and I understand the procedure of the force matching, but how is it done in practice? I was able to find only this software to do it:
Suppose, I have a slab of molecules. Do I generate the force field for just one individual molecule, an asymmetric unit? Do I need to do it for an entire slab? Either way, I'm not willing to use NWChem on a laptop and I hope the community knows about better scripts for doing the force matching.

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Projects

Project (1)
Project
Obtain enthalpies of formation of ions constituting common ionic liquids such as EMImTfO, BMImTfO and HMImTfO in the framework of composite chemistry approaches, e.g. ccCA, CBS, Gaussian-n. Performance tests are expected to be obtained as well.