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 GED group in Lomonosov Moscow State University.


== Investigations of molecular structure ==
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"
{| class="wikitable sortable"
|-
|-
! Date    !! Compound/Topic !! GED !! MW !! IR !! RS !! AM !! Status
! Date    !! Compound !! GED !! MW !! IR !! RS !! AM !! Status
|-
|-
| 20 February 2017 || Comparison of diaziridines structures ||  ||  ||  ||    || XRD || <bib id="KuznetsovSC2017" />
| 20 February 2017 || Comparison of diaziridines structures ||  ||  ||  ||    || XRD || <bib id="KuznetsovSC2017" />
Line 75: Line 76:
|-
|-
| 22 May 2001 || [[C4H4S-1|Thiophene]] || + || + || + || + ||  || <bib id="KochikovJMS2001" />
| 22 May 2001 || [[C4H4S-1|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.
{| class="wikitable sortable"
|-
! Date    !! Topic !! Capabilities !! OS !! Language !!  Status
|-
| 16 March 2016 || [[Qassandra|Qassandra]] ||  VPC(MD,MC)  || Linux, Windows || C ||<bib id="VishnevskiyTCA2016" />
|-
| 2008 || Plate ||  DPIP  || Windows || C++ || <bib id="KochikovNMP2008" />
|-
| 2006 || [[UNEX|UNEX]] ||  DPIP, SA(GED,MW) semi/non-rigid molecules,  || Linux, Windows, OS/2 || C || [http://unexprog.org/ 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" />
|}
== Various ==
{| class="wikitable sortable"
|-
! 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" />
|-
| 03 May 2016 || Corrections for MD vibrational spectra ||  <bib id="TikhonovJCP2016" />
|}
|}


== References ==
== References ==
<biblist />
<biblist />

Revision as of 11:57, 26 May 2017

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" />
29 October 2016 Planar aromaticity as a perturbed 2D rigid rotor <bib id="TikhonovJMM2016" />
23 September 2016 Arsenic pentafluoride + + <bib id="KochikovJMS2016" />
15 September 2016 Benchmark for usage of MD in GED and IR + + <bib id="TikhonovPCCP2016-2" />
07 June 2016 Benchmark for usage of MD in GED + <bib id="TikhonovPCCP2016-1" />
03 May 2016 Pyrazinamide + + <bib id="TikhonovJMS2017" />
03 May 2016 Corrections for MD vibrational spectra + + <bib id="TikhonovJCP2016" />
16 March 2016 Qassandra <bib id="VishnevskiyTCA2016" />
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" />

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" />
03 May 2016 Corrections for MD vibrational spectra <bib id="TikhonovJCP2016" />

References

<biblist />

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