Henry Rzepa

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Henry Rzepa
Henry Rzepa.jpg
Born 1950 (age 66–67)[citation needed]
Thesis Hydrogen Transfer Reactions of Indoles (1974)
Doctoral advisor Brian Challis
Influences Michael J. S. Dewar

Henry S. Rzepa is a computational organic chemist at Imperial College London.[1][2][3]


He was born in London in 1950,[citation needed] was educated at Wandsworth Comprehensive School, and then entered the chemistry department at Imperial College London where he graduated in 1971. Following a Ph.D. in physical organic chemistry with Brian Challis, he spent three years in Austin, Texas with Michael Dewar in the then emerging field of computational chemistry. He returned to Imperial College as a lecturer, one of the first to be appointed in the UK in the new subject of computational organic chemistry, and where he is now Professor of Computational Chemistry.[4][5]


His research interests[6] directed towards combining different types of chemical information tools for solving structural, mechanistic and stereochemical problems in organic, bioorganic, organometallic chemistry and catalysis, using techniques such as semiempirical molecular orbital methods (the MNDO family), NMR spectroscopy, X-ray crystallography and ab initio quantum theories. Aware of the complex semantic issues involved in converging different areas of chemistry to address modern multidisciplinary problems, he started investigating the use of the Internet as an information and integrating medium around 1987, focusing in 1994 on the World Wide Web as having the most potential.[7] Peter Murray-Rust and he first introduced Chemical Markup Language in 1995 as a rich carrier of semantic chemical information and data; and they coined the term Datument as a Portmanteau word to better express the evolution from the Documents produced by traditional publishing methods to the Semantic Web ideals expressed by Tim Berners-Lee.[8]

His contributions to chemistry[9][10][11][12][13][14][15][16] include exploration of Mobius aromaticity, highlighted by the theoretical discovery of relatively stable forms of cyclic conjugated molecules which exhibit two and higher half-twists in the topology rather than just the single twist associated with Mobius systems (and hence possibly better termed Listing rings). He is responsible for unraveling the mechanistic origins of stereocontrol in a variety of catalytic polymerisation reactions, including that of lactide to polylactide, a new generation of bio-sustainable polymer not dependent on oil. He is also known for the integration of chemistry (in the form of CML) with latest Internet technologies such as RSS and Podcasting, for the introduction of the Chemical MIME types in 1994 and for ECTOC, the first electronic-only conferences in organic chemistry, which ran from 1995-1998. In 2011 he and Peter Murray-Rust were joint recipients of the Herman Skolnik award of the American Chemical Society.[17]


  1. ^ http://www.rsc.org/Publishing/ChemScience/Volume/2009/05/Henry_Rzepa_interview.asp A Royal Society of Chemistry interview with Henry Rzepa
  2. ^ Allan, C. S. M.; Rzepa, H. S. (2008). "A computational investigation of the structure of polythiocyanogen". Dalton Transactions (48): 6925. doi:10.1039/b810147g. 
  3. ^ Rzepa, H. S. (2009). "Wormholes in chemical space connecting torus knot and torus link π-electron density topologies". Physical Chemistry Chemical Physics. 11 (9): 1340–1345. Bibcode:2009PCCP...11.1340R. doi:10.1039/b810301a. PMID 19224034. 
  4. ^ Information on conference speakers
  5. ^ Biography
  6. ^ Henry Rzepa's publications indexed by Google Scholar
  7. ^ Rzepa, Henry (1994). "Chemical Applications of the World-Wide-Web System". J. Chem. Soc., Chem. Commun. 
  8. ^ ACS Publications News
  9. ^ O'Boyle, N. M.; Guha, R.; Willighagen, E. L.; Adams, S. E.; Alvarsson, J.; Bradley, J. C.; Filippov, I. V.; Hanson, R. M.; Hanwell, M. D.; Hutchison, G. R.; James, C. A.; Jeliazkova, N.; Lang, A. S. D.; Langner, K. M.; Lonie, D. C.; Lowe, D. M.; Pansanel, J. R. M.; Pavlov, D.; Spjuth, O.; Steinbeck, C.; Tenderholt, A. L.; Theisen, K. J.; Murray-Rust, P. (2011). "Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on". Journal of Cheminformatics. 3 (1): 37. doi:10.1186/1758-2946-3-37. PMC 3205042Freely accessible. PMID 21999342. 
  10. ^ Guha, R.; Howard, M. T.; Hutchison, G. R.; Murray-Rust, P.; Rzepa, H.; Steinbeck, C.; Wegner, J.; Willighagen, E. L. (2006). "The Blue Obelisk - Interoperability in Chemical Informatics". Journal of Chemical Information and Modeling. 46 (3): 991–998. doi:10.1021/ci050400b. PMID 16711717. 
  11. ^ Rzepa, H. S.; Whitaker, B. J.; Winter, M. J. (1994). "Chemical applications of the World-Wide-Web system". Journal of the Chemical Society, Chemical Communications (17): 1907. doi:10.1039/C39940001907. 
  12. ^ Rzepa, H. S. (2005). "A Double-Twist Möbius-Aromatic Conformation of [14]Annulene". Organic Letters. 7 (21): 4637–4639. doi:10.1021/ol0518333. PMID 16209498. 
  13. ^ Fowler, P. W.; Rzepa, H. S. (2006). "Aromaticity rules for cycles with arbitrary numbers of half-twists". Physical Chemistry Chemical Physics. 8 (15): 1775–7. doi:10.1039/b601655c. PMID 16633661. 
  14. ^ Marshall, E. L.; Gibson, V. C.; Rzepa, H. S. (2005). "A computational analysis of the ring-opening polymerization of rac-lactide initiated by single-site beta-diketiminate metal complexes: Defining the mechanistic pathway and the origin of stereocontrol". Journal of the American Chemical Society. 127 (16): 6048–51. doi:10.1021/ja043819b. PMID 15839705. 
  15. ^ Murray-Rust, P; Rzepa, H. S.; Williamson, M. J.; Willighagen, E. L. (2004). "Chemical markup, XML, and the World Wide Web. 5. Applications of chemical metadata in RSS aggregators". Journal of Chemical Information and Modeling. 44 (2): 462–9. doi:10.1021/ci034244p. PMID 15032525. 
  16. ^ H S. Rzepa and M. E. Cass (May–June 2006). Progress towards a Holistic Web: Integrating OpenSource programs, Semantic data, Wikis and Podcasts. Spring ConfChem. 
  17. ^ CCL Archives, 2011, http://www.ccl.net/cgi-bin/ccl/message-new?2011+09+26+014

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