MSUGED:Workflow: Difference between revisions

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Here is the history of scientific activity of the GED group in Lomonosov Moscow State University.
Here is the history of scientific activity of the [[MSUGED:Group|GED group in Lomonosov Moscow State University]].


== Investigations of molecular structure ==
== Investigations of free molecules ==
Abbreviations for methods used are:
Abbreviations for methods used are:
* GED — Gas electron diffraction
* GED — Gas electron diffraction
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{| class="wikitable sortable" style="width: 80%;"
{| class="wikitable sortable" style="width: 80%;"
|-
|-
! Date   !! Compound !! GED !! MW !! IR !! RS !! AM !! Status
! Date (YYYY-MM-DD)  !! Compound !! GED !! MW !! IR !! RS !! AM !! Status
|-
|-
| 19 May 2017 || [[CN4O8-1|Tetranitromethane]] || + || || ||    || XRD || <bib id="VishnevskiyAC2017" />
| 2017 || [[C4H12NO2-1|2-methyl-2-nitropropane]] || + || + || + ||    || || <bib id="TarasovJSC2017" />
|-
|-
| 20 February 2017 || Comparison of diaziridines structures || ||  ||  ||    || XRD || <bib id="KuznetsovSC2017" />
| 2017-07-12 || [[C10H12N2-1|Tryptamine]] || + ||  ||  ||    || || <bib id="MarochkinJMS2017" />
|-
|-
| 05 January 2017 || [[C9H9Cl2N3-1|Clonidine]] || + ||  ||  ||    || XRD || <bib id="KolesnikovaPCCP2017" />
| 2017-05-19 || [[CN4O8-1|Tetranitromethane]] || + ||  ||  ||    || XRD || <bib id="VishnevskiyAC2017" />
|-
|-
| 23 September 2016 || [[AsF5-1|Arsenic pentafluoride]] || + ||  || + ||    ||   || <bib id="KochikovJMS2016" />
| 2017-02-20 || Comparison of diaziridines structures || ||  || ||    || XRD || <bib id="KuznetsovSC2017" />
|-
|-
| 03 May 2016 || [[C5H5N3O-1|Pyrazinamide]] || + ||  || + ||    ||   || <bib id="TikhonovJMS2017" />
| 2017-01-05 || [[C9H9Cl2N3-1|Clonidine]] || + ||  ||  ||    || XRD || <bib id="KolesnikovaPCCP2017" />
|-
|-
| 19 January 2016 || [[C5H9N3-1|Histamine]] || + || + ||   ||   ||  || <bib id="TikhonovPCCP2016" />
| 2016-09-23 || [[AsF5-1|Arsenic pentafluoride]] || + || || + ||   ||  || <bib id="KochikovJMS2016" />
|-
|-
| 1 December 2015 || [[C2H10B10I2-1|9,12-I<sub>2</sub>-''closo''-1,2-C<sub>2</sub>B<sub>10</sub>H<sub>10</sub>]] || + ||   ||  || || NMR || <bib id="VishnevskiyIC2015" />
| 2016-05-03 || [[C5H5N3O-1|Pyrazinamide]] || + || || + ||   ||   || <bib id="TikhonovJMS2017" />
|-
|-
| 13 October 2015 || [[C6H12N2-2|6,6-Dimethyl-1,5-diazabicyclo[3.1.0]hexane]] || + ||   ||  ||  ||  || <bib id="VishnevskiyJPCA2015" />
| 2016-01-19 || [[C5H9N3-1|Histamine]] || + || + ||  ||  ||  || <bib id="TikhonovPCCP2016" />
|-
|-
| 13 October 2015 || [[C6H12N2-1|3,3-Dimethyl-1,5-diazabicyclo[3.1.0]hexane]] || + ||  ||   ||   ||   || <bib id="VishnevskiyJPCA2015" />
| 2015-12-01 || [[C2H10B10I2-1|9,12-I<sub>2</sub>-''closo''-1,2-C<sub>2</sub>B<sub>10</sub>H<sub>10</sub>]] || + ||  || || || NMR || <bib id="VishnevskiyIC2015" />
|-
|-
| 27 June 2015 || [[C6H3N3O6-1|1,3,5-trinitrobenzene]] || + ||  || + || + || ND || <bib id="KhaikinJSC2015" />
| 2015-10-13 || [[C6H12N2-2|6,6-Dimethyl-1,5-diazabicyclo[3.1.0]hexane]] || + ||  ||   ||   ||   || <bib id="VishnevskiyJPCA2015" />
|-
|-
| 27 June 2015 || [[C6H5NO2-1|Nitrobenzene]] || + || + || + || + ||  || <bib id="KhaikinJSC2015" />
| 2015-10-13 || [[C6H12N2-1|3,3-Dimethyl-1,5-diazabicyclo[3.1.0]hexane]] || + ||   ||   ||   ||  || <bib id="VishnevskiyJPCA2015" />
|-
|-
| 29 January 2015 || [[C8H7NO2-1|3-Nitrostyrene]] || + ||  || || || || <bib id="KovtunJPCA2015" />
| 2015-08-07 || [[C4H2ClNO2S-1|2-Chloro-3-nitrothiophene]] || + ||  ||   ||   ||   || <bib id="KovtunJMS2015" />
|-
|-
| 07 March 2014 || [[C5H10N2O1-1|(NC)C(N(CH<sub>3</sub>)<sub>2</sub>)(OCH<sub>3</sub>)]] || + ||  || || || || <bib id="AltovaRJPCA2014" />
| 2015-06-27 || [[C6H3N3O6-1|1,3,5-trinitrobenzene]] || + ||  || + || + || ND || <bib id="KhaikinJSC2015" />
|-
|-
| 07 March 2014 || [[C6H12N4-1|Urotropine]] || + ||   || + || + || XRD, ND || <bib id="KhaikinRJPCA2014" />
| 2015-06-27 || [[C6H5NO2-1|Nitrobenzene]] || + || + || + || + ||   || <bib id="KhaikinJSC2015" />
|-
|-
| 07 March 2014 || [[C4H9NSeSi-1|Me<sub>3</sub>SiNCSe]] || + ||  ||  ||  ||  || <bib id="KhaikinRJPCA2014b" />
| 2015-01-29 || [[C8H7NO2-1|3-Nitrostyrene]] || + ||  ||  ||  ||  || <bib id="KovtunJPCA2015" />
|-
|-
| 18 July 2013 || [[C4H4N2O2-1|Uracil]] || + || + || + || + ||  || <bib id="VogtJMS2013" />
| 2014-03-07 || [[C5H10N2O1-1|(NC)C(N(CH<sub>3</sub>)<sub>2</sub>)(OCH<sub>3</sub>)]] || + ||   || || ||  || <bib id="AltovaRJPCA2014" />
|-
|-
| 12 July 2012 || [[C10H17B-1|3-Methyl-1-boraadamantane]] || + ||  ||   ||   || || <bib id="VishnevskiyCEJ2012" />
| 2014-03-07 || [[C6H12N4-1|Urotropine]] || + ||  || + || + || XRD, ND || <bib id="KhaikinRJPCA2014" />
|-
|-
| 09 June 2012 || [[C7H7NO-1|Formanilide]] || + || + ||   ||   ||  || <bib id="MarochkinSC2013" />
| 2014-03-07 || [[C4H9NSeSi-1|Me<sub>3</sub>SiNCSe]] || + ||   || || ||  || <bib id="KhaikinRJPCA2014b" />
|-
|-
| 29 January 2011 || [[C4H4N2O3-1|Barbituric acid]] || + ||   || || ||  || <bib id="DorofeevaSC2011" />
| 2013-07-18 || [[C4H4N2O2-1|Uracil]] || + || + || + || + ||  || <bib id="VogtJMS2013" />
|-
|-
| 07 December 2010 || [[C5H10N4-1|N-azidomethylpyrrolidine]] || + ||  || || ||  || <bib id="DorofeevaPCCP2011" />
| 2012-07-12 || [[C10H17B-1|3-Methyl-1-boraadamantane]] || + ||  ||   ||   ||  || <bib id="VishnevskiyCEJ2012" />
|-
|-
| 05 January 2009 || [[C4H5NO2-1|Succinimide]] || + ||   || + || + ||  || <bib id="VogtJPCA2009" />
| 2012-06-09 || [[C7H7NO-1|Formanilide]] || + || + ||   ||   ||  || <bib id="MarochkinSC2013" />
|-
|-
| 30 July 2008 || [[C5H6N2O2-1|Thymine]] || + || + || + || + ||   || <bib id="VogtJPCA2008" />
| 2011-01-29 || [[C4H4N2O3-1|Barbituric acid]] || + ||   || || || || <bib id="DorofeevaSC2011" />
|-
|-
| 27 June 2007 || [[C3H6O3-1|1,3-Dihydroxyacetone]] || + || + ||  ||  ||   || <bib id="DorofeevaJPCA2007" />
| 2010-12-07 || [[C5H10N4-1|N-azidomethylpyrrolidine]] || + ||   ||  ||  || || <bib id="DorofeevaPCCP2011" />
|-
|-
| April 2003 || [[B2F4-1|B<sub>2</sub>F<sub>4</sub>]] || + || || + || + ||   || <bib id="KochikovSC2003" />
| 2009-01-05 || [[C4H5NO2-1|Succinimide]] || + ||   || + || + || || <bib id="VogtJPCA2009" />
|-
|-
| 8 November 2001 || [[C4H8Si2-1|1,4-disilacyclohexa-2,5-diene]] || + || || + || + ||  || <bib id="DakkouriJMS2002" />
| 2008-07-30 || [[C5H6N2O2-1|Thymine]] || + || + || + || + ||  || <bib id="VogtJPCA2008" />
|-
|-
| 22 May 2001 || [[C4H4S-1|Thiophene]] || + || + || + || + ||  || <bib id="KochikovJMS2001" />
| 2007-06-27 || [[C3H6O3-1|1,3-Dihydroxyacetone]] || + || + ||  ||  ||  || <bib id="DorofeevaJPCA2007" />
|-
| 2003-04 || [[B2F4-1|B<sub>2</sub>F<sub>4</sub>]] || + ||  || + || + ||  || <bib id="KochikovSC2003" />
|-
| 2001-11-08 || [[C4H8Si2-1|1,4-disilacyclohexa-2,5-diene]] || + ||  || + || + ||  || <bib id="DakkouriJMS2002" />
|-
| 2001-05-22 || [[C4H4S-1|Thiophene]] || + || + || + || + ||  || <bib id="KochikovJMS2001" />
|}
|}


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! Date    !! Topic !! Capabilities !! OS !! Language !!  Status
! Date    !! Topic !! Capabilities !! OS !! Language !!  Status
|-
|-
| 16 March 2016 || [[Qassandra|Qassandra]] ||  VPC(MD,MC)  || Linux, Windows || C ||<bib id="VishnevskiyTCA2016" />
| 2016 || [[Qassandra|Qassandra]] ||  VPC(MD,MC)  || Linux, Windows || C ||<bib id="VishnevskiyTCA2016" />
|-
|-
| 2008 || Plate ||  DPIP  || Windows || C++ || <bib id="KochikovNMP2008" />
| 2008 || Plate ||  DPIP  || Windows || C++ || <bib id="KochikovNMP2008" />
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{| class="wikitable sortable" style="width: 60%;"
{| class="wikitable sortable" style="width: 60%;"
|-
|-
! Date   !! Description !!  Status
! Date (YYYY-MM-DD)  !! Description !!  Status
|-
|-
| 30 May 2016 || Method of estimation of pure experimental uncertainties || <bib id="TikhonovJMS2017" />
| 2016-05-30 || 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" />
| 2016-05-30 || 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" />
| 2016-05-03 || Corrections for MD vibrational spectra ||  <bib id="TikhonovJCP2016" />
|-
|-
| 16 March 2016 || Quantum-thermal corrections for classical GED vibrational parameters ||<bib id="VishnevskiyTCA2016" />
| 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" />
| 2000 || Conception of the Generalized Inverse Structural Problem ||<bib id="Spiridonov_GISP_2000" />
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{| class="wikitable sortable" style="width: 80%;"
{| class="wikitable sortable" style="width: 80%;"
|-
|-
! Date   !! Description !!  Status
! Date (YYYY-MM-DD)  !! Description !!  Status
|-
|-
| 29 October 2016 || Planar aromaticity as a perturbed 2D rigid rotor ||  <bib id="TikhonovJMM2016" />
| 2016-10-29 || 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" />
| 2016-09-15 || 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" />
| 2016-06-07 || A benchmark for usage of MD in GED ||  <bib id="TikhonovPCCP2016-1" />
|}
|}


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|-
|-
! Date    !! Person !! Title !! Branch !! Advisor
! Date    !! Person !! Title !! Branch !! Advisor
|-
| 2017    || Denis S. Tikhonov || [http://istina.msu.ru/dissertations/1360023/ Investigation of structural properties and internal dynamics of free molecules with planar and spherical aromatic cores] || 02.00.04 -- Physical Chemistry || Dr.Sc. L.S. Khaikin
|-
|-
| 2013    || Maxim A. Abaev || [https://istina.msu.ru/dissertations/4970854/ Structures and Conformational Features of Several Molecules with Internal Rotation on the Basis of Gas Electron Diffraction and Quantum Chemical Calculations] || 02.00.04 -- Physical Chemistry || Dr.Sc. I.F. Shishkov, Dr.Sc. N.Yu.Vogt  
| 2013    || Maxim A. Abaev || [https://istina.msu.ru/dissertations/4970854/ Structures and Conformational Features of Several Molecules with Internal Rotation on the Basis of Gas Electron Diffraction and Quantum Chemical Calculations] || 02.00.04 -- Physical Chemistry || Dr.Sc. I.F. Shishkov, Dr.Sc. N.Yu.Vogt  

Revision as of 01:59, 10 November 2017

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
Date (YYYY-MM-DD) Compound GED MW IR RS AM Status
2017 2-methyl-2-nitropropane + + + <bib id="TarasovJSC2017" />
2017-07-12 Tryptamine + <bib id="MarochkinJMS2017" />
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
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.)

Date Person Title Branch Advisor
2017 Denis S. Tikhonov Investigation of structural properties and internal dynamics of free molecules with planar and spherical aromatic cores 02.00.04 -- Physical Chemistry Dr.Sc. L.S. Khaikin
2013 Maxim A. Abaev Structures and Conformational Features of Several Molecules with Internal Rotation on the Basis of Gas Electron Diffraction and Quantum Chemical Calculations 02.00.04 -- Physical Chemistry Dr.Sc. I.F. Shishkov, Dr.Sc. N.Yu.Vogt
2012 Ekaterina P. Altova Molecular Structures of Several Nitrogen- and Oxygen- Containing Substances on the Basis of Gas Electron Diffraction and Quantum Chemical Calculations 02.00.04 -- Physical Chemistry Dr.Sc. L.S. Khaikin
2012 Ilya I. Marochkin Investigation of Structural and Thermochemical Properties of the Amide-group Containing Substances with Gas Electron Diffraction and Quantum Chemistry 02.00.04 -- Physical Chemistry Dr.Sc. O.V. Dorofeeva
2009 Vasyliy G. Zverev Molecular Structures of Several Metoxyphenoles, Ortho-Hydroxybenzoic Acid and 1,3,5-trimethyl-1,3,5-triazocyclohexane Based on Gas Electron Diffraction and Quantum Chemical Calculations 02.00.04 -- Physical Chemistry Dr.Sc. O.V. Dorofeeva, Dr.Sc. I.F. Shishkov
2006 Yury V. Vishnevskiy Development of the intitial processing methods and of the gas electron diffraction structural analysis and their application for investigation of several elementoorganic substances 02.00.04 -- Physical Chemistry Dr.Sc. L.V. Vilkov, Dr.Sc. I.F. Shishkov

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 />

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