MSUGED:Workflow

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" />

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 />