MSUGED:Workflow
Revision as of 07:35, 27 May 2017 by Denis Tikhonov (talk | contribs)
Here is the history of scientific activity of the GED group in Lomonosov Moscow State University.
Investigations of molecular structure
Abbreviations for methods used are:
- GED — Gas electron diffraction
- MW — Microwave rotational spectroscopy
- IR — Infrared spectroscopy
- RS — Raman spectroscopy
Abbreviations for additional methods (column "AM") are:
- XRD — X-Ray diffraction
- ND — neutron diffraction
- UV-Vis — Ultraviolet and/or visible spectroscopy
- MS — Mass-spectroscopy
- PES — Photoelectron spectroscopy
| Date | Compound | GED | MW | IR | RS | AM | Status |
|---|---|---|---|---|---|---|---|
| 20 February 2017 | Comparison of diaziridines structures | XRD | <bib id="KuznetsovSC2017" /> | ||||
| 05 January 2017 | Clonidine | + | XRD | <bib id="KolesnikovaPCCP2017" /> | |||
| 23 September 2016 | Arsenic pentafluoride | + | + | <bib id="KochikovJMS2016" /> | |||
| 03 May 2016 | Pyrazinamide | + | + | <bib id="TikhonovJMS2017" /> | |||
| 19 January 2016 | Histamine | + | + | <bib id="TikhonovPCCP2016" /> | |||
| 13 October 2015 | 6,6-Dimethyl-1,5-diazabicyclo[3.1.0]hexane | + | <bib id="VishnevskiyJPCA2015" /> | ||||
| 13 October 2015 | 3,3-Dimethyl-1,5-diazabicyclo[3.1.0]hexane | + | <bib id="VishnevskiyJPCA2015" /> | ||||
| 27 June 2015 | 1,3,5-trinitrobenzene | + | + | + | ND | <bib id="KhaikinJSC2015" /> | |
| 27 June 2015 | Nitrobenzene | + | + | + | + | <bib id="KhaikinJSC2015" /> | |
| 29 January 2015 | 3-Nitrostyrene | + | <bib id="KovtunJPCA2015" /> | ||||
| 07 March 2014 | (NC)C(N(CH3)2)(OCH3) | + | <bib id="AltovaRJPCA2014" /> | ||||
| 07 March 2014 | Urotropine | + | + | + | XRD, ND | <bib id="KhaikinRJPCA2014" /> | |
| 07 March 2014 | Me3SiNCSe | + | <bib id="KhaikinRJPCA2014b" /> | ||||
| 18 July 2013 | Uracil | + | + | + | + | <bib id="VogtJMS2013" /> | |
| 12 July 2012 | 3-Methyl-1-boraadamantane | + | <bib id="VishnevskiyCEJ2012" /> | ||||
| 09 June 2012 | Formanilide | + | + | <bib id="MarochkinSC2013" /> | |||
| 29 January 2011 | Barbituric acid | + | <bib id="DorofeevaSC2011" /> | ||||
| 07 December 2010 | N-azidomethylpyrrolidine | + | <bib id="DorofeevaPCCP2011" /> | ||||
| 05 January 2009 | Succinimide | + | + | + | <bib id="VogtJPCA2009" /> | ||
| 30 July 2008 | Thymine | + | + | + | + | <bib id="VogtJPCA2008" /> | |
| 27 June 2007 | 1,3-Dihydroxyacetone | + | + | <bib id="DorofeevaJPCA2007" /> | |||
| April 2003 | B2F4 | + | + | + | <bib id="KochikovSC2003" /> | ||
| 8 November 2001 | 1,4-disilacyclohexa-2,5-diene | + | + | + | <bib id="DakkouriJMS2002" /> | ||
| 22 May 2001 | Thiophene | + | + | + | + | <bib id="KochikovJMS2001" /> |
Software
Legend:
- DPIP = Diffraction Patterns Initial Processing.
- VPC = Vibrational Parameters Computation (i.e. vibrational amplitudes <math>l</math>, distance corrections, etc.), the data used may be either quadratic and cubic force fields (FF) or molecular dynamics (MD) and Monte-Carlo trajectories (MC).
- SA = Structural Analysis, experimental data that can be used will be given in the parentheses.
| Date | Topic | Capabilities | OS | Language | Status |
|---|---|---|---|---|---|
| 16 March 2016 | Qassandra | VPC(MD,MC) | Linux, Windows | C | <bib id="VishnevskiyTCA2016" /> |
| 2008 | Plate | DPIP | Windows | C++ | <bib id="KochikovNMP2008" /> |
| 2006 | UNEX | DPIP, SA(GED,MW) semi/non-rigid molecules, | Linux, Windows, OS/2 | C | Softeware site |
| 2001 | Large | SA(GED,MW,IR,RS) non-rigid molecules, VPC(FF) | Windows | C++ | <bib id="KochikovJMS2002" /> |
| 1998 | ElDiff | SA(GED,MW,IR,RS) semi-rigid molecules, VPC(FF) | Windows | C++ | <bib id="KochikovJMS1998" /> |
| 1985-2011 | Shrink | VPC(FF) | MS DOS, Windows | Fortran | <bib id="SipachevJMST1985" /> |
Theoretical Methods
| Date | Description | Status |
|---|---|---|
| 30 May 2016 | Method of estimation of pure experimental uncertainties | <bib id="TikhonovJMS2017" /> |
| 30 May 2016 | Method of numerical representation of the amount of experimental information in the refined structural parameters | <bib id="TikhonovJMS2017" /> |
| 03 May 2016 | Corrections for MD vibrational spectra | <bib id="TikhonovJCP2016" /> |
| 16 March 2016 | Quantum-thermal corrections for classical GED vibrational parameters | <bib id="VishnevskiyTCA2016" /> |
| 2000 | Conception of the Generalized Inverse Structural Problem | <bib id="Spiridonov_GISP_2000" /> |
Experimental Methods
| Date | Description | Status |
|---|---|---|
| 1983 | Time-resolved gas electron diffraction (stroboscopic GED) | <bib id="IschenkoAPB1983" /> |
Various
| Date | Description | Status |
|---|---|---|
| 29 October 2016 | Planar aromaticity as a perturbed 2D rigid rotor | <bib id="TikhonovJMM2016" /> |
| 15 September 2016 | A benchmark for usage of MD in GED and IR | <bib id="TikhonovPCCP2016-2" /> |
| 07 June 2016 | A benchmark for usage of MD in GED | <bib id="TikhonovPCCP2016-1" /> |
Theses
Candidate of Science (Ph.D.)
Doctor of Science (Hab.)
| Date | Person | Title | Branch |
|---|---|---|---|
| 2013 | Natalja Yu. Vogt | Equilibrium Structure and its Determination for Several Molecules with Biological Importance | 02.00.04 -- Physical Chemistry |
| 2013 | Olga V. Dorofeeva | Development and Application of Methods for Calculation of Thermochemical Properties of Gaseous Substances | 02.00.04 -- Physical Chemistry |
| 2006 | Igor F. Shishkov | Structural Chemistry of Diene Systems, Aromatic Nitro-compounds and Five-member Rings on the Basis of Gas Electron Diffraction | 02.00.04 -- Physical Chemistry |
| 2006 | Leonid S. Khaikin | Steriochemically Non-rigid Structures in the Rows of Organic Derivatives of Elements of VI-th and V-th Main Groups | 02.00.04 -- Physical Chemistry |
References
<biblist />