MSUGED:Workflow: Difference between revisions
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* MS — Mass-spectroscopy | * MS — Mass-spectroscopy | ||
* PES — Photoelectron spectroscopy | * PES — Photoelectron spectroscopy | ||
* THz-TDS — terahertz time-domain spectroscopy | |||
{| class="wikitable sortable" style="width: 80%;" | {| class="wikitable sortable" style="width: 80%;" | ||
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! Date (YYYY-MM-DD) !! Compound !! GED !! MW !! IR !! RS !! AM !! Status | ! Date (YYYY-MM-DD) !! Compound !! GED !! MW !! IR !! RS !! AM !! Status | ||
|- | |- | ||
| | | 2018-01-23 || Nitroxoline || + || || || || THz-TDS || Accepted | ||
|- | |- | ||
| 2017-07-12 || [[C10H12N2-1|Tryptamine]] || + || || || || || <bib id="MarochkinJMS2017" /> | | 2017-07-12 || [[C10H12N2-1|Tryptamine]] || + || || || || || <bib id="MarochkinJMS2017" /> | ||
|- | |||
| 2017-06-27 || [[C4H12NO2-1|2-methyl-2-nitropropane]] || + || + || + || || || <bib id="TarasovJSC2017" /> | |||
|- | |- | ||
| 2017-05-19 || [[CN4O8-1|Tetranitromethane]] || + || || || || XRD || <bib id="VishnevskiyAC2017" /> | | 2017-05-19 || [[CN4O8-1|Tetranitromethane]] || + || || || || XRD || <bib id="VishnevskiyAC2017" /> | ||
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|- | |- | ||
! Date !! Description !! Status | ! Date !! Description !! Status | ||
|- | |||
| 2011 || Gas electron diffraction on molecular beams (molecular films) || <bib id="IvanovMUCB2011" /> | |||
|- | |- | ||
| 1983 || Time-resolved gas electron diffraction (stroboscopic GED) || <bib id="IschenkoAPB1983" /> | | 1983 || Time-resolved gas electron diffraction (stroboscopic GED) || <bib id="IschenkoAPB1983" /> |
Revision as of 08:30, 24 January 2018
Here is the history of scientific activity of the GED group in Lomonosov Moscow State University.
Investigations of free molecules
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
- THz-TDS — terahertz time-domain spectroscopy
Date (YYYY-MM-DD) | Compound | GED | MW | IR | RS | AM | Status |
---|---|---|---|---|---|---|---|
2018-01-23 | Nitroxoline | + | THz-TDS | Accepted | |||
2017-07-12 | Tryptamine | + | <bib id="MarochkinJMS2017" /> | ||||
2017-06-27 | 2-methyl-2-nitropropane | + | + | + | <bib id="TarasovJSC2017" /> | ||
2017-05-19 | Tetranitromethane | + | XRD | <bib id="VishnevskiyAC2017" /> | |||
2017-02-20 | Comparison of diaziridines structures | XRD | <bib id="KuznetsovSC2017" /> | ||||
2017-01-05 | Clonidine | + | XRD | <bib id="KolesnikovaPCCP2017" /> | |||
2016-09-23 | Arsenic pentafluoride | + | + | <bib id="KochikovJMS2016" /> | |||
2016-05-03 | Pyrazinamide | + | + | <bib id="TikhonovJMS2017" /> | |||
2016-01-19 | Histamine | + | + | <bib id="TikhonovPCCP2016" /> | |||
2015-12-01 | 9,12-I2-closo-1,2-C2B10H10 | + | NMR | <bib id="VishnevskiyIC2015" /> | |||
2015-10-13 | 6,6-Dimethyl-1,5-diazabicyclo[3.1.0]hexane | + | <bib id="VishnevskiyJPCA2015" /> | ||||
2015-10-13 | 3,3-Dimethyl-1,5-diazabicyclo[3.1.0]hexane | + | <bib id="VishnevskiyJPCA2015" /> | ||||
2015-08-07 | 2-Chloro-3-nitrothiophene | + | <bib id="KovtunJMS2015" /> | ||||
2015-06-27 | 1,3,5-trinitrobenzene | + | + | + | ND | <bib id="KhaikinJSC2015" /> | |
2015-06-27 | Nitrobenzene | + | + | + | + | <bib id="KhaikinJSC2015" /> | |
2015-01-29 | 3-Nitrostyrene | + | <bib id="KovtunJPCA2015" /> | ||||
2014-03-07 | (NC)C(N(CH3)2)(OCH3) | + | <bib id="AltovaRJPCA2014" /> | ||||
2014-03-07 | Urotropine | + | + | + | XRD, ND | <bib id="KhaikinRJPCA2014" /> | |
2014-03-07 | Me3SiNCSe | + | <bib id="KhaikinRJPCA2014b" /> | ||||
2013-07-18 | Uracil | + | + | + | + | <bib id="VogtJMS2013" /> | |
2012-07-12 | 3-Methyl-1-boraadamantane | + | <bib id="VishnevskiyCEJ2012" /> | ||||
2012-06-09 | Formanilide | + | + | <bib id="MarochkinSC2013" /> | |||
2011-01-29 | Barbituric acid | + | <bib id="DorofeevaSC2011" /> | ||||
2010-12-07 | N-azidomethylpyrrolidine | + | <bib id="DorofeevaPCCP2011" /> | ||||
2009-01-05 | Succinimide | + | + | + | <bib id="VogtJPCA2009" /> | ||
2008-07-30 | Thymine | + | + | + | + | <bib id="VogtJPCA2008" /> | |
2007-06-27 | 1,3-Dihydroxyacetone | + | + | <bib id="DorofeevaJPCA2007" /> | |||
2003-04 | B2F4 | + | + | + | <bib id="KochikovSC2003" /> | ||
2001-11-08 | 1,4-disilacyclohexa-2,5-diene | + | + | + | <bib id="DakkouriJMS2002" /> | ||
2001-05-22 | 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 |
---|---|---|---|---|---|
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 (YYYY-MM-DD) | Description | Status |
---|---|---|
2016-05-30 | Method of estimation of pure experimental uncertainties | <bib id="TikhonovJMS2017" /> |
2016-05-30 | Method of numerical representation of the amount of experimental information in the refined structural parameters | <bib id="TikhonovJMS2017" /> |
2016-05-03 | Corrections for MD vibrational spectra | <bib id="TikhonovJCP2016" /> |
2016-03-16 | 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 |
---|---|---|
2011 | Gas electron diffraction on molecular beams (molecular films) | <bib id="IvanovMUCB2011" /> |
1983 | Time-resolved gas electron diffraction (stroboscopic GED) | <bib id="IschenkoAPB1983" /> |
Various
Date (YYYY-MM-DD) | Description | Status |
---|---|---|
2016-10-29 | Planar aromaticity as a perturbed 2D rigid rotor | <bib id="TikhonovJMM2016" /> |
2016-09-15 | A benchmark for usage of MD in GED and IR | <bib id="TikhonovPCCP2016-2" /> |
2016-06-07 | 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 />