Irene Shim

Irene Shim

Associate Professor

DTU CHEMISTRY
Department of Chemistry

Kemi: Faculty
Physical and Biophysical Chemnistry: Theoretical, Computational and Femtochemistry

Technical University of Denmark

Building 206, room 229

Ph.
Fax +45 45 88 31 36
E-mail shim@kemi.dtu.dk
ORCID 0000-0002-6584-5800
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2017
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Ab Initio Assessment of the Bonding in Disulfonates Containing Divalent Nitrogen and Phosphorus Atoms

Andersen, Vinca Bonde ; Berg, Rolf W. ; Shim, Irene
in journal: A C S Omega (ISSN: 2470-1343) (DOI: http://dx.doi.org/10.1021/acsomega.7b00266), vol: 2, issue: 8, pages: 4447-4455, 2017

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: http://dx.doi.org/10.1021/acsomega.7b00266

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Electronic Structures of LNA Phosphorothioate Oligonucleotides

Bohr, Henrik ; Shim, Irene ; Stein, Cy ; Ørum, Henrik ; Hansen, Henrik F. ; Koch, Troels
in journal: Molecular Therapy-Nucleic Acids (ISSN: 2162-2531) (DOI: http://dx.doi.org/10.1016/j.omtn.2017.05.011), vol: 8, pages: 428-441, 2017

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: http://dx.doi.org/10.1016/j.omtn.2017.05.011

2014
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Quantum Mechanical Studies of DNA and LNA

Koch, Troels ; Shim, Irene ; Lindow, Morten ; Orum, Henrik ; Bohr, Henrik
in journal: Nucleic Acid Therapeutics (ISSN: 1545-4576) (DOI: http://dx.doi.org/10.1089/nat.2013.0465), vol: 24, issue: 2, pages: 139-148, 2014

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: http://dx.doi.org/10.1089/nat.2013.0465

2012
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Structure–Activity Relationship Study of Selective Excitatory Amino Acid Transporter Subtype 1 (EAAT1) Inhibitor 2-Amino-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile (UCPH-101) and Absolute Configurational Assignment Using Infrared and Vibrational Circular Dichroism Spectroscopy in Combination with ab Initio Hartree–Fock Calculations

Huynh, Tri H.V. ; Shim, Irene ; Bohr, Henrik ; Abrahamsen, Bjarke ; Nielsen, Birgitte ; Jensen, Anders A. ; Bunch, Lennart
in journal: Journal of Medicinal Chemistry (ISSN: 0022-2623) (DOI: http://dx.doi.org/10.1021/jm300345z), vol: 55, issue: 11, pages: 5403-5412, 2012

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2012     |    DOI: http://dx.doi.org/10.1021/jm300345z

 

Raman Optical Activity and Raman Spectra of Amphetamine Species

Berg, Rolf W. ; Shim, Irene ; White, Peter Cyril ; Abdali, Salim
in journal: American Journal of Analytical Chemistry (ISSN: 2156-8251) (DOI: http://dx.doi.org/10.4236/ajac.2012.36054), vol: 3, pages: 410-412, 2012

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2012     |    DOI: http://dx.doi.org/10.4236/ajac.2012.36054

2010
 

An ab initio study of the mechanisms of the di- and tri-merization of thiocarbonyl compounds resulting in cyclic oligomers

Krantz, K. E. ; Senning, Alexander Erich Eugen ; Shim, Irene
in journal: Journal of Molecular Structure: THEOCHEM (ISSN: 0166-1280) (DOI: http://dx.doi.org/10.1016/j.theochem.2009.12.025), vol: 944, issue: 1-3, pages: 83-88, 2010

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2010     |    DOI: http://dx.doi.org/10.1016/j.theochem.2009.12.025

2009
 

Structures of strontium diformate and strontium fumarate. A synchrotron powder diffraction study

Stahl, K. ; Andersen, Jens Enevold Thaulov ; Shim, Irene ; Christgau, S.
in journal: Acta Crystallographica. Section B: Structural Science (ISSN: 0108-7681) (DOI: http://dx.doi.org/10.1107/S0108768109023489), vol: 65, pages: 481-487, 2009

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2009     |    DOI: http://dx.doi.org/10.1107/S0108768109023489

2005
 

Raman and ab initio studies of simple and binary 1-alkyl-3-methylimidazolium ionic liquids

Berg, R.W. ; Deetlefs, M. ; Seddon, K.R. ; Shim, Irene ; Thompson, J.M.
in journal: Journal of Physical Chemistry B (ISSN: 1520-6106), vol: 109, issue: 40, pages: 19018-19025, 2005

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2005

2004
 

Ab initio Investigations of the Equilibria between Trichlorothioacetyl Chloride, Tetrachlorothiirane, and Trichloroethenesulfenyl Chloride, their Reactants and Decomposition Products

Pedersen, Kim Hougaard ; Christensen, Henrik ; Shim, Irene ; Senning, Alexander Erich Eugen
in journal: Journal of Sulfur Chemistry (ISSN: 1741-5993), vol: 25, issue: 2-3, pages: 111-123, 2004

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2004

2003
 

Ab Initio Investigations of the C2F4S Isomers and of Their Interconversions

Shim, Irene ; Vallano-Lorenzo, Sandra ; Lisbona-Martin, Pilar ; Senning, Alexander Erich Eugen
in journal: Journal of Fluorine Chemistry (ISSN: 0022-1139), vol: 124, issue: 1, pages: 99-104, 2003

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2003