Pubmed Commons

H. S. Rzepa. Publications 1993 - 2022.

https://commons.datacite.org/orcid.org/0000-0002-8635-8390

For 1972-1992, see here.

[1993|1994|1995|1996|1997|1998|1999|2000|2001|2002|2003|2004]2005|2006|2007|2008|2009|2010|2011|2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022|2023|2024
1993 Publications.
  1. Computer Network Speak, H. S. Rzepa, Chemistry In Britain, 1993 [1.1] 29, 28.
  2. Reduction Of Nitrosobenzene By 2-(α-Hydroxyethyl)-3,4-Dimethylthiazolium Salts Au: I. M. Ferreira, H. T. Chaves, A. M. Lobo, S. Prabhakar, H. S. Rzepa, J. Chem. Soc., Chem. Commun, 1993, 133. [3.2]
  3. Ensuring Software Reliability, H. S. Rzepa, Chem. Ind., 1993, 591. [0.4]
  4. An MCSCF Study Of The Effect Of Substituents And Solvent On The [2+2]Cycloaddition Of Tert-Butylcyanoketene To Phenylethene M. Reguero, R. R. Pappalardo, M. A. Robb, H. S. Rzepa, J. Chem. Soc. Perkin Transactions 2, 1993, 1499, DOI: DOI 10.1039/P29930001499 [1.8]
  5. Electronic Effects In π-Facially Stereoselective Epoxidation Of Phenyltrifluoromethylpropenol . O. Casher, D. O'Hagan, C. A. Rosenkranz, H. S. Rzepa, N. A. Zaidi, J. Chem. Soc., Chem. Commun. , 1993, 1337. [3.2]
  6. Theoretical Calculations of Benzoquinone Redox Potentials Using the COSMO Continuum Solvation Model. H. S. Rzepa and G. A. Suner, J. Chem. Soc., Chem. Commun., 1993, 1743. [3.2]
  7. Normal Modes of 4-Aminobenzonitrile. A comparison of PM3 Calculations with Experimental jet-cooled Spectroscopy. H. Yu, E. Joslin, S. M. Zain, H. S. Rzepa and D. Phillips, Chemical Physics, , 1993, 178, 483. [2.0]
    [1993|1994|1995|1996|1997|1998|1999|2000|2001|2002|2003|2004]2005|2006|2007|2008|2009|2010|2011|2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022|2023|2024
    1994 Publications.
  8. D. O'Hagan and H. S. Rzepa, Stereoelectronic Influence of Fluorine in Enzyme Resolutions of α-Fluoroesters,J. Chem. Soc., Perkin Trans 2., 1994, 3. [1.8]
  9. M. Hilton, P. Fisk, B. Odell, H. S. Rzepa, D. J. Williams and M. Y. Yi, A Crystallographic and PM3-COSMO SCF-MO Study of the Structure and Properties of Aryl Thiazinone Derivatives, J. Chem. Soc., Perkin Trans 2., 1994, 185. [1.8]
  10. Intermolecular Interactions Responsible for the Absence of Chiral Recognition: Aromatic C-H...O Hydrogen Bonding in the Crystal Structure of 3-Chloro-α-(2-(Dibutylamino)Ethyl)-6-Trifluomethyl-9-Phenanthrene Methanol Hydrochloride, P. Camilleri, D. S. Eggleston, H. S. Rzepa and M. L. Webb, J. Chem. Soc., Chem. Commmun.., 1994, 1135. [3.2]
  11. A Proposal of a Primary MIME Content Type of Chemical, H. S. Rzepa and P. Murray-Rust, 1994, May-November.
  12. Selective π-Facial Binding of Metal Cations to Tri-Indenotriphenylene as a Possible Catalytic Route to C60 Precursors: A MNDO, PM3 and Ab initio SCF-MO Study, J. Plater, H S Rzepa, F. Stoppa and S. Stossel, J. Chem. Soc., Perkin Trans 2. 1994, 399. [1.8]
  13. A Crystallographic and PM3 SCF-MO Investigation of Strong OH... π-Alkene and Alkyne Hydrogen Bonding Interactions. H. S. Rzepa, M. H. Smith and M. L. Webb, J. Chem. Soc., Perkin Trans 2., 1994, 703. [1.8]
  14. EyeChem 1.0: A Modular Chemistry Toolkit for Collaborative Molecular Visualisation. Omer Casher, H. S Rzepa and Stuart M. Green J. Mol. Graphics,12, 226. [2.0]
    [1993|1994|1995|1996|1997|1998|1999|2000|2001|2002|2003|2004]2005|2006|2007|2008|2009|2010|2011|2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022|2023|2024
  15. π-Facial Hydrogen bonding in the Chiral resolving agent 2,2,2-Trifluoromethyl-9-anthyl-ethanol and its racemic modification, H. S. Rzepa and M. L. Webb,Chirality, 1994, 6, 245.
  16. An SCF-MO Study of the Dimerisation Reaction of Hemifullerene (C30H12) to the Potential Fullerene precursor C60H24, M. J. Plater, H. S. Rzepa and S. Stossel, J. Chem. Soc., Chem. Commun., 1994, 1567. [3.2]
  17. Theoretical Study of the Solvatochromic Properties of Rhodamines using the AM1 and PM3/COSMO Solvation Mode, H. S. Rzepa and G. Suner, J. Chem. Soc., Perkin Trans 2, 1397. [1.8]
  18. Stereoelectronic Effects of Fluorine in Enzyme Chemistry. Stereospecific Control of the Citrate Synthase Mediated Synthesis of (2R,3R) 3-Fluorocitrate by the Relative Stabilities of the Intermediate Fluoroenolates, D. O'Hagan and H. S. Rzepa, J. Chem. Soc., Chem. Commun., 1994, 2029. [3.2]
  19. Chemical Applications of the World-Wide-Web, H. S. Rzepa, B. J. Whitaker and M. J. Winter, J. Chem. Soc., Chem. Commun., 1994, 1907. DOI: 10.1039/C39940001907
  20. Electronic Serendipity: The Gopher and World-Wide-Web Systems and Chemical Information Delivery, H. S. Rzepa, Chemical Design Automation News, 1994, 9 (2), 1.
    [1993|1994|1995|1996|1997|1998|1999|2000|2001|2002|2003|2004]2005|2006|2007|2008|2009|2010|2011|2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022|2023|2024
    1995 Publications.
  21. BisPyridyl and BisQuinolylMethanes. NMR Based charge-Mapping of the Carbanions and Metal Ligand Properties, A. Abbotto, S. Bradamante, G. A. Pagani, H. S. Rzepa and F. Stoppa, Heterocycles, 1995, 40, 757-776
  22. Hyperactive Molecules and the World-Wide-Web Information System, O. Casher, G. Chandramohan, M. Hargreaves, C. Leach, P. Murray-Rust, R. Sayle, H. S. Rzepa and B. J. Whitaker, J. Chem. Soc., Perkin Trans 2, 1995, 7. DOI: 10.1039/P29950000007
  23. Solvation Difference Maps as Probes of Intramolecular Hydrogen Bonding: An Application of Hyperactive Molecules, H. S. Rzepa, C. Leach and O. Casher, Proceedings of the First Electronic Computational Chemistry Conference, Royal Society of Chemistry, 1995.
  24. A Chemical Collaboratory using Explorer EyeChem and the Common Client Interface, O. Casher and H. S. Rzepa, Computer Graphics, 1995, 29, 52.
  25. A Photoelectron Spectroscopic Study of the Thermal Decomposition of 2-pyrolidinone and 2-pyrolidinethione, W. S. Chin, C. K. Mok, H. H. Huang and H. S. Rzepa, J. Chem. Soc., Perkin Trans 2, 1995, 427. [1.8]
    [1993|1994|1995|1996|1997|1998|1999|2000|2001|2002|2003|2004]2005|2006|2007|2008|2009|2010|2011|2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022|2023|2024
  26. Studies on Imidazole and Pyrazole Protonation using Electrostatically Trained Neural Networks, H. Broughton, S. M. Green and H. S. Rzepa, J. Chem. Soc., Perkin Trans 2, 1995, 431. [1.8]
  27. Chemistry Electronic Conferences, H. S. Rzepa, Trends in Analytical Chemistry, 1995, 14, 240-242.
  28. World-Wide-Web: Chemical Chaos or Global Scientific Enabler, H. S. Rzepa, Lab. Inf. Man., 1995, 31, 47-52.
  29. Chemical Collaboratories using World-Wide Web Servers and EyeChem Based Viewers, O. Casher and H. S. Rzepa, J. Mol. Graphics,1995, 13, 268. [2.2]
  30. The Future of Electronic Journals in Chemistry, H. S. Rzepa, Trends in Analytical Chemistry, 1995, 14, 464.
  31. Chemistry and the World-Wide-Web, H. S. Rzepa, chapter in "The Internet: A Guide for Chemists", Ed. S. Bachrach, American Chemical Society, 1995.
  32. Chemical Publishing on the Internet, B. J. Whitaker and H. S. Rzepa, International Conference on Chemical Information, Nimes, France, October 24, 1995.
  33. Surfing the Chemical Net, M. J. Winter, H. S. Rzepa and B. J. Whitaker, Chem. Brit., 1995, 685. [1.1]
  34. S. M. Bachrach, W. Hase, D. B. Boyd, H. S. Rzepa, S. K. Gray, (Editors), Proceedings of the First Electronic Computational Chemistry Conference: CD ROM Version, (1995) Publisher: (ARInternet Corp., Landover, Md.).
    [1993|1994|1995|1996|1997|1998|1999|2000|2001|2002|2003|2004]2005|2006|2007|2008|2009|2010|2011|2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022|2023|2024
    1996 Publications.
  35. Diheteromethanes. Part 6. Probing the Electron-Withdrawing Rank of Heteroaryl Groups by Conformational Studies of Push-Pull Ethylenes. Isolation of NH-Enamine Tautomers of a,a,diheteroarylacetaldehydes, A. Abbatto, S. Bradamante, N. Capri, H. S. Rzepa, D. J. Williams and A. White, J. Org. Chem., 1996, 61, 1770.
  36. The Case for Content Integrity in Electronic Chemistry Journals: The CLIC Project, D. James, B. J. Whitaker, C. Hildyard, H. S. Rzepa, O. Casher, J. M. Goodman, D. Riddick and P. Murray-Rust, New. Rev. Information Networking, 1995, 61. DOI: 10.1080/13614579509516846
  37. Proceedings of the First Electronic Conference on Trends in Organic Chemistry (ECTOC-1), H. S. Rzepa, J. M. Goodman and C. Leach (Editors), ISBN 0 85404 899 5, CD ROM Version, The Royal Society of Chemistry, 1996.
  38. NH...π Hydrogen Bonding Interactions: A Structural and Theoretical Investigation, C. S. Page and H. S. Rzepa, "Electronic Conference on Trends in Organic Chemistry (ECTOC-1) ISBN 0 85404 899 5, Eds. H. S. Rzepa, J. M. Goodman and C. Leach (CD-ROM), Royal Society of Chemistry publications, 1996.
  39. A Molecular Hyperglossary: Organic Molecular information in Hypermedia Form, C. Leach, P. Murray-Rust and H. S. Rzepa, Electronic Conference on Trends in Organic Chemistry (ECTOC-1) ISBN 0 85404 899 5, Eds. H. S. Rzepa, J. M. Goodman and C. Leach (CD-ROM), Royal Society of Chemistry publications, 1996.
  40. Synthesis and Structural Hydrogen Bonding of 2-Ethynyl Adamantane Systems, Michael B. Keller, H. S. Rzepa, A. J. P. White and D. J. Williams, Electronic Conference on Trends in Organic Chemistry (ECTOC-1) ISBN 0 85404 899 5, Eds. H. S. Rzepa, J. M. Goodman and C. Leach (CD-ROM), Royal Society of Chemistry publications, 1996.
  41. Stereochemistry of Sulphur Oxidation in 1,3-Dithianes, P. C. Bulman Page, R. D. Wilkes, D. Bethell, H. S. Rzepa, J. V. Barkley, and H. Chaves, Electronic Conference on Trends in Organic Chemistry (ECTOC-1) ISBN 0 85404 899 5, Eds. H. S. Rzepa, J. M. Goodman and C. Leach (CD-ROM), Royal Society of Chemistry publications, 1996.
    [1993|1994|1995|1996|1997|1998|1999|2000|2001|2002|2003|2004]2005|2006|2007|2008|2009|2010|2011|2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022|2023|2024
  42. Advanced VRML Based Chemistry Applications: A 3D Molecular Hyperglossary, O. Casher, C. Leach, C. S. Page and H. S. Rzepa, Theochem, 1996, 368, 49.
  43. The CLIC Electronic Chemistry Journal Project", H. S. Rzepa, Ariadne, 1996, Issue 1.
  44. Publishing Chemistry on the Internet, S. M. Bachrach, P. Murray-Rust, H. S. Rzepa, B. J. Whitaker, Network Sci. [Electronic Publication] , (1996), 2(3).
  45. H. S. Rzepa, Science and the Internet: The World-Wide Web, Science Progress, 1996, 79, 97.
  46. A Paradigm Shift in Chemistry Electronic Publishing, H. S. Rzepa, O. Casher and B J. Whitaker, Proceedings of the 1996 International Chemical Information Conference, Nimes, October 1996. ISBN 1-873699-38-7
  47. The Chemical MIME Project: A Working Example, H. S. Rzepa, W. Locke, P. Murray Rust, B. Whitaker, 5th International Conference on Perspectives On Protein Engineering 1996, 1996, Montpellier, France. CD ROM: ISBN 0952901501.
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    1997 Publications.
  48. Proceedings of the Electronic Conference on Trends in Heterocyclic Chemistry (ECHET96), H. S. Rzepa, J. Snyder and C. Leach, (Eds), ISBN 0-85404-894-4, CD ROM Version, The Royal Society of Chemistry, 1997.
  49. Similarity analysis of chemical content within ECHET96 contributions, C. Leach and H. S. Rzepa, Electronic Conference on Trends in Heterocyclic Chemistry (ECHET96), H. S. Rzepa, J. Snyder and C. Leach, (Eds), ISBN 0-85404-894-4, CD ROM Version, The Royal Society of Chemistry, 1997.
  50. Conference access statistics and the browsing habits of ECHET96 readers, C. Leach and H. S. Rzepa, Electronic Conference on Trends in Heterocyclic Chemistry (ECHET96), H. S. Rzepa, J. Snyder and C. Leach, (Eds), ISBN 0-85404-894-4, CD ROM Version, The Royal Society of Chemistry, 1997.
  51. HyperWave: An Electronic Conference Manager, O. Casher and H. S. Rzepa Electronic Conference on Trends in Heterocyclic Chemistry (ECHET96), H. S. Rzepa, J. Snyder and C. Leach, (Eds), ISBN 0-85404-894-4, CD ROM Version, The Royal Society of Chemistry, 1997.
  52. Some influences of Fluorine in Bioorganic chemistry, D. O'Hagan and H. S Rzepa, ChemComm., 1997, 645-652. [3.2]
  53. The Internet as a Chemical Information Tool", H. S. Rzepa, P. Murray-Rust and B. J. Whitaker, Chem. Soc. Revs, 1997, 1-10. [6.7]
  54. "The Chemical MIME Project", H. S. Rzepa, P. Murray-Rust and B. J. Whitaker, Chem. Intl., 1997, 19, 17.
  55. The Internet as a Computational Chemistry Tool", H. S. Rzepa, Theochem, 1997, 398-399, 27-33. DOI: 10.1016/S0166-1280(96)04963-9
  56. Developing an Undergraduate Chemical IT Course, H. S. Rzepa, The Alchemist, 1997, August issue.
    [1993|1994|1995|1996|1997|1998|1999|2000|2001|2002|2003|2004]2005|2006|2007|2008|2009|2010|2011|2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022|2023|2024
    1998 Publications.
  57. Proceedings of the Electronic Conference on Trends in Organometallic Chemistry (ECTOC-3), H. S. Rzepa and C. Leach, (Eds), ISBN 0-85404-889-8, CD ROM Version, The Royal Society of Chemistry, 1998.
  58. PM3 Calculations on a porphyrinic-host catalized intermolecular Diels-Alder reaction, H. S. Rzepa, C. Conesa-Moratilla, "Electronic Conference on Trends in Organometallic Chemistry (ECTOC-3) ISBN 0-85404-889-8, Eds. H. S. Rzepa and C. Leach (CD-ROM), Royal Society of Chemistry publications, 1998.
  59. Elemental and Molecular Heritage: An Internet-based Display, H. S. Rzepa, Molecules, 1998, 4, 94. DOI: 10.3390/30300094
  60. Internet-based Computational Chemistry Tools, H. S. Rzepa, in Encyclopaedia of Computational Chemistry, Wiley, 1998,1426.
  61. The Application of Chemical Multipurpose Internet Mail Extensions (Chemical MIME) Internet Standards to Electronic Mail and World-Wide Web information exchange, H. S. Rzepa, P. Murray-Rust and B. J. Whitaker, J. Chem. Inf. Comp. Sci., 1998, 38, 976-982. [2.1]
  62. VChemLab: A Virtual Chemistry Laboratory. The storage, retrieval and display of chemical information using standard Internet Tools, H. S. Rzepa and A. P. Tonge, J. Chem. Inf. Comp. Sci., 1998, 38, 1048-1053. [2.1]
  63. PM3 and ab initio studies of the C8H8 potential energy surfaces. C. Conesa and H. S. Rzepa., J Chem. Soc., Perkin Trans. 2, 1998, 857. [1.8]
  64. Virtual Reality Modelling Language (VRML) in Chemistry, O. Casher, C. Leach, C. S. Page and H. S. Rzepa, Chem. in Brit., 1998, 34(9), 26. [1.1]
  65. A History of Hyperactive Chemistry on the Web: From Text and Images to Objects, Models and Molecular Components. H. S. Rzepa, Chimia, 1998, 52, 653-657.
  66. Re-engineering potential energy surfaces: Trapezoidally distorted p2s+p2s Thermal Cycloaddition/elimination Reactions, C. Conesa and H. S. Rzepa, J Chem. Soc., Perkin Trans. 2, 1998, 2695. [1.8]
  67. Dubious DNA, H. S. Rzepa, New Scientist, 1998, 58, 65.
  68. Theoretical Structure and Aromaticity of Scorpionine Derivatives, H. S. Rzepa, C. Conesa, "Electronic Conference on Heterocyclic Chemistry (ECHET98) ISBN 0-85404-889-8, H. S.Rzepa and O. Kappe, (Eds), Imperial College Press.
  69. The Internet as a medium for Science Communication, H. S. Rzepa, Science Communication, Open University Press, 1998.
  70. Reflecting the Sea Change, H. S. Rzepa, Chem. Ind., 1998, 984. [0.4]
  71. W. Locke and H. S. Rzepa in Exploring Materials, Science Museum, 1998, ISBN 1-900747-11-1.
  72. MoldaNet. A Network Distributed Molecular Graphics and Modelling Program that Integrates Secure Signed Applet and Java 3D Technologies, H. Yoshida, H. S. Rzepa, A. P. Tonge, J. Mol. Graph. Mod., 1998, 16, 144-149. [2.0]
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    1999 Publications.
  73. Authentication of Internet-based Distributed Computing Models in Chemistry,(see DOI) A. P. Tonge, H. S. Rzepa and Hiroshi Yoshida, J. Chem. Inf. Comp. Sci., 1999, 39, 483-490. [2.1]
  74. The Internet as a Computational Chemistry Tool, H. S. Rzepa, J. Mol. Struct (Theochem), 1999, 463, 217.
  75. Chemical markup Language and XML Part I. Basic principles (see DOI or reprint), P. Murray-Rust and H. S. Rzepa, J. Chem. Inf. Comp. Sci., 1999, 39, 928, DOI: 10.1021/ci990052b
  76. Ab initio SCF-MO study of the Staudinger phosphorylation reaction between a phosphane and an Azide to form a Phosphazene, M. Alajarin, C. Conesaa, and H S. Rzepa, Perkin Trans. 2, 1999, 1811-1814.
  77. The Preferred Conformation of a-Fluoropeptides, J. Banks, A. S. Batsanov, J. A. K. Howard, D. O'Hagan, H. S Rzepa and S. Martin-Santamaria, Perkin Trans. 2, 1999, 2409-2411.
  78. Use of Meta-data in Chemical Content Relevancy Ranking, G. V. Gkoutos and H. S. Rzepa, Electronic Conference on Synthesis in Organic Chemistry (ECSOC), CD-ROM, 1999.
  79. An ab initio and MNDO-d SCF-MO Computational Study of Stereoelectronic Control in Extrusion Reactions of R2I-F Iodine (III) Intermediates, M. A. Carroll, S. Martin-Santamaria, V. W. Pike, H. S. Rzepa and D. A. Widdowson, Perkin Trans. 2, 1999, 2707-2714.
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    2000 Publications.
  80. Fluoridation of Heteroaromatic Iodonium Salts: Experimental Evidence Supporting Theoretical Prediction of the Selectivity of the Process, S. Mart'n-Santamar'a, M. A. Carroll, C. M. Carroll, C. D. Carter, V. W. Pike, H. S. Rzepa, David A. Widdowson, ChemComm, 2000, 649.
  81. Hierarchical display of Chemical Data in Web Browsers, Georgios V. Gkoutos, H. S. Rzepa and Michael Wright, Internet J. Chem., 2000, 3, article 7.
  82. A Mechanism for Creating Chemically Oriented Internet Search Channels, Georgios V. Gkoutos and H. S. Rzepa, Internet J. Chem., 2000, 3, 2000, 3, article 8.
  83. Huckel and Mobius Aromaticity and Trimerous transition state behaviour in the Pericyclic Reactions of [10], [14], [16] and [18] Annulenes. Sonsoles Martên-Santamarêa, Balasundaram Lavan and H. S. Rzepa, J. Chem. Soc., Perkin Trans 2, 2000, 1415.
  84. Mobius Aromatics arising from a C=C=C ring component. Martên-Santamarêa, and H. S. Rzepa, ChemComm., 2000, 1089.
  85. Double Aromaticity and Anti-aromaticity in Small Carbon Rings. S. Martên-Santamarêa and H. S. Rzepa, ChemComm, 2000, 1503-1504.
  86. An ab initio and MNDO-d SCF-MO Computational Study of Extrusion Reactions of R2I-F Iodine (III) via Dimeric, Trimer and Tetrameric Transition States. S. Martên-Santamarêa, M. A. Carroll, Victor W. Pike H. S. Rzepa and D. A. Widdowson, J. Chem. Soc., Perkin Transactions 2, 2000, 2158-2161.
  87. A Universal approach to Web-based Chemistry using XML and CML, P. Murray-Rust, H. S. Rzepa, M. Wright and S. Zara, ChemComm, 2000, 1471-1472.
  88. Mobius and Huckel Molecular Orbitals arising from C=C=C components in Annulene rings, S. Martên-Santamarêa and H S. Rzepa, J. Chem. Soc., Perkin Transactions 2, 2000, 2372-2377.
  89. Twist localisation in Single, Double and Triple Twisted Mobius cyclacenes, S. Martên-Santamarêa and H S. Rzepa, J. Chem. Soc., Perkin Transactions 2, 2000, 2378-2381.
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    2001 Publications.
  90. JChemTidy: A Tool for Converting Chemical Web Document Collections to an XHTML Representation. G. V. Gkoutos, P. Kenway and H. S. Rzepa, J. Chem. Inf. Comp. Sci., 2001, 41, 253-258 DOI.
  91. A robot-based resource discovery tool for adding chemical meta-information and value to web-based documents, G. V. Gkoutos, P. R. Kenway and H. S. Rzepa, New. J. Chem., 2001, 635-638.
  92. Development of Chemical Markup Language (CML) as a System for Handling Complex Chemical Content, Peter Murray-Rust, H. S. Rzepa and Michael Wright, New J. Chem., 2001, 618-634. DOI: 10.1039/b008780g
  93. A Resource for Transforming HTML and Molfile Documents to XML Compliant Form, G. V. Gkoutos, P. R. Kenway, P. Murray-Rust, H.S. Rzepa and M. Wright, Internet J. Chem., 2001, 4, Article 5.
  94. Chemical Markup, XML and the World-Wide Web. Part II: Information Objects and the CMLDOM. P. Murray-Rust and H. S. Rzepa, J. Chem. Inf. Comp. Sci., 2001, 1113. (DOI, supporting information)
  95. Chemical Markup, XML and the World-Wide Web. Part III: Towards a signed semantic Chemical Web of Trust, G. Gkoutos, P. Murray-Rust, H. S. Rzepa and M. Wright, J. Chem. Inf. Comp. Sci., 2001, 1124. (DOI), supporting information)
  96. A New Publishing Paradigm: STM Articles as part of the Semantic Web, H. S. Rzepa and P. Murray-Rust, Learned Publishing, 2001, 14, 177.
  97. The Mechanism and Design of Asymmetric Co-Arctate Br+ Atom Transfers Between Alkenes. A Computational Study, F. Hern‡ndez Blanco, D. C. Braddock, S. Mart'n-Santamar'a, and H. S. Rzepa, Internet J. Chem.,, 2001, 4, article 10. See also archived version at DOI: 10.14469/hpc/13929
  98. The Application of XML Languages for Integrating Molecular Resources, G. V. Gkoutos, P. Murray-Rust, H. S. Rzepa, and M. Wright, Internet J. Chemistry, 2001, article 13.
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    2002 Publications.
  99. ChemDig: New approaches to Chemically Significant Indexing and Searching of Distributed Web Collections, G. V. Gkoutos, C. Leach and H. S. Rzepa, New. J. Chem., 2002, 656-666.
  100. A Computational Study of the Mechanism of Palladium Insertion into Alkynyl and Aryl Carbon-Fluorine bonds, M. Jakt, L. Johannissen, H. S. Rzepa, D. A. Widdowson and R. Wilhelm, Perkin Trans. 2, 2002, 576-581.
  101. The Aromaticity and Mobius Characteristics of Carbeno[8]heteroannulenes and Triplet State Annulenes, C. J. Kastrup, S. Oldfield and H. S. Rzepa, ChemComm., 2002, 642-643.
  102. Scientific publications in XML - towards a global knowledge base, P. Murray-Rust and H. S. Rzepa, Data Science, 2002, 1, 84-98.
  103. Mobius Aromatic Forms of 8-π Electron Heteropines, W. L. Karney, C. J. Kastrup, S. P. Oldfield and H. S. Rzepa, J. Chem. Soc., Perkin Trans 2, 2002, 388-392. DOI: 10.1039/B111369K
  104. Diastereoselective Reactions in Glycine Templates containing an ent-Ardeemin Fragment, S. Martin-Santamaria, R. Corzo-Suarez, C. Avendano, M. Espada, F. Gago, S. Garcia-Granda and H. S. Rzepa, J. Org. Chem., 2002, 67, 2013-2018.
  105. STMML. A Markup Language for Scientific, Technical and Medical Publishing, P. Murray-Rust and H. S. Rzepa, Data Science, 2002, 1, 128-192. DOI: https://doi.org/10.2481/dsj.1.128.
  106. An Ab initio Computational study of Monodentate Metal ligand Complexes with Mobius-Aromatic Chiral Character, C. J. Kastrup, S. V. Oldfield and H. S. Rzepa, Dalton Trans., 2002, 2421-2422.
  107. Chemistry Preprints, H. S. Rzepa, J. Chem. Inf. Comp. Tech, 2002, 42, 767.
  108. P. Murray-Rust and H. S. Rzepa, "Markup Languages- How to structure chemistry related documents", Chemistry Intl., 2002, 24(4), 9-13.
  109. H. S. Rzepa and K. Taylor, "Mobius and Huckel Spiroaromatic Systems", J. Chem. Soc., Perkin Trans 2, 2002, 1499-1501.
  110. H. S. Rzepa and M. Williamson, "Chemstock: A Web-based Chemical Inventory system built from OpenSource Software Components", Internet J. Chem, 2002, article 6.
  111. P. Murray-Rust, and H. S. Rzepa "Towards the Chemical Semantic Web", Proc. 2002 International Chemical Information Conference, ed H. Collier. (Infonortics) 2002, pp 127-139.
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    2003 Publications.
  112. D. Hall and H. S. Rzepa, "Mobius bis and tris-Spiroaromatic Systems", Org. Biomol. Chem., 2003, 1, 182-185.
  113. P. Murray-Rust and H. S. Rzepa, chapter in "Handbook of Chemoinformatics. Part 2. Advanced Topics.", ed. J. Gasteiger and T. Engel, 2003, Vol 1.
  114. G. V. Gkoutos, H. S. Rzepa P. Murray-Rust, "Online Validation and Comparison of Molfile and CML Molecular Atom-Connection Descriptors", Internet J. Chem.,, 2003, article 1.
  115. P. Murray-Rust and H. S. Rzepa, "Chemical Markup, XML and the Worldwide Web. Part 4. CML Schema", J. Chem. Inf. comp. Sci.,, 2003, 43, 757-772.
  116. G. V. Gkoutos, H. S Rzepa, R. M. Clark, O. Adjei, H. Johal, "Chemical Machine Vision: Automated extraction of chemical meta-data from raster images", J. Chem. Inf. Comp. Sci.,, 2003, 43, 1342-1355
  117. P. Murray-Rust and H. S. Rzepa, "Towards the Chemical Semantic Web. An introduction to RSS ", Internet J. Chem., 2003, 6, article 4.
  118. P. Murray-Rust and H. S. Rzepa, "XML for scientific publishing", OCLC Systems and Services, 2003, 19, 162-169.
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    2004 Publications.
  119. C. R. S. Briggs, D. O'Hagan, H. S. Rzepa and A. M. Z. Slawin, "Solid state and theoretical evaluation of β-fluoroethyl esters indicate a fluorine-ester gauche effect", J. Fluorine Chemistry, 2004, 125, 19-25. DOI: 10.1016/j.jfluchem.2003.08.011
  120. H. S. Rzepa and N. Sanderson, "Aromaticity on the Edge of Chaos: An Ab initio study of the bimodal balance between aromatic and non-aromatic structures for 10-π-Dihetero[8]annulenes", Phys. Chem. Chem. Phys, 2004, 6, 310-313. DOI: 10.1039/b312724a
  121. P. Murray-Rust and H. S. Rzepa, "The Next Big Thing: From Hypermedia to Datuments", J. Digital Inf., 2004, 5, article 248, 2004-03-18.
  122. P. Murray-Rust, H. S. Rzepa, M. J. Williamson and E. L. Willighagen, "Chemical Markup, XML and the Worldwide Web. Part 5. Applications of Chemical Metadata in RSS Aggregators", J. Chem. Inf. Comp. Sci.,, 2004, 44, 462-469. See also supprting information and DOI: 10.1021/ci034244p
  123. K. P. Tellmann, M. J. Humphries, H. S. Rzepa and V. C. Gibson, "An experimental and computational study of β-H transfer between organocobalt complexes and 1-alkenes", Organometallics, 2004, 23, 5503-5513. DOI: 10.1021/om049581h
  124. J. R. Hutchison and H. S. Rzepa, "Foliacenes: Ab initio modelling of metallocomplexes exhibiting a unique form of 16-electron, metal-induced aromaticity", J. Amer. Chem. Soc.,, 2004, 126, 14865-14870; DOI: 10.1021/ja046734j
  125. P. Murray-Rust, H. S. Rzepa, S. M. Tyrrell and Y. Zhang, "Representation and use of Chemistry in the Global Electronic Age", Org. Biomol. Chem., 2004, 2, 3192 to 3203. DOI: 10.1039/B410732B
  126. P. Murray-Rust, H. S. Rzepa and S. Stein, "The INChI as an LSID for molecules in lifescience", W3C Workshop on Semantic Web for Life Sciences, 27-28 October 2004, Cambridge, Massachusetts USA.
  127. P. Murray-Rust, H. S. Rzepa, "Towards a semantic web for chemistry in lifescience", W3C Workshop on Semantic Web for Life Sciences, 27-28 October 2004, Cambridge, Massachusetts USA.
  128. P. Murray-Rust, H. S. Rzepa and Y. Zhang, "Googling for INChIs; A remarkable method of chemical searching", W3C Workshop on Semantic Web for Life Sciences, 27-28 October 2004, Cambridge, Massachusetts USA.
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    2005 Publications.
  129. G. A. Asseily, R. P. Davies, H. S. Rzepa, A. J.P. White, 2004, "A Solid-State Structural and Theoretical Study on the 1:1 Addition Compounds of Thioethers with Dihalogens and Interhalogens I-X (X = I, Br, Cl)", New J. Chem., 2005, 29, 315-319. DOI: 10.1039/b411873a
  130. H. S. Rzepa and N. Sanderson, "Aromaticity on the Edge of Chaos: An Ab initio CCSD(T) study of the bimodal balance between aromatic and non-aromatic structures for 10-π-Diheterocins and Heteronins", Mol. Phys, 2005, 103, 401-406. DOI: 10.1080/00268970512331317796
  131. J. Wakelin, P. Murray-Rust, S. Tyrrell, Y. Zhang, H.S. Rzepa, A Garcia, "CML Tools and Information Flow in Atomic Scale Simulations", Mol. Simulations, 2005, 31, 315-322. DOI: 10.1080/08927020500065850
  132. P. Murray-Rust, H. S. Rzepa, J. J. P. Stewart and Y. Zhang, "A global resource for computational chemistry", J. Mol. Mod., 2005, 11, DOI: 10.1007/s00894-005-0278-1
  133. Gibson, Vernon C.; Marshall, Edward L.; Rzepa, H. S. " A computational study on the ring-opening polymerization of lactide initiated by β-diketiminate metal alkoxides: The origin of heterotactic stereocontrol", J. Am. Chem. Soc., 2005, 127, 6048-6051. DOI: 10.1021/ja043819b
  134. S. J. Coles, N. E. Day, P. Murray-Rust, H. S. Rzepa and Y. Zhang, "Enhancement of the Chemical Semantic Web through INChIfication", Org. Biomol. Chem., 2005, 3, 1832-1834. DOI: 10.1039/b502828k
  135. H. S. Rzepa, " Mobius aromaticity and delocalization", Chem. Rev., 2005, 105, 3697 - 3715. DOI: 10.1021/cr030092l
  136. M. E. Cass, H. S. Rzepa, D. R. Rzepa and C. K. Williams, "The Use of the Free, Open Source Program Jmol to Generate an Interactive Web Site to Teach Molecular Symmetry", J. Chem. Ed., 2005, 1736 and JCE WebWare. DOI: None defined
  137. M. Cass, K. K. (Mimi) Hii and H. S. Rzepa, "Mechanisms that Interchange Axial and Equatorial Atoms in Fluxional processes: Illustration of the Berry Pseudorotation, the Turnstile and the Lever Mechanisms via animation of transition state normal vibrational modes", J. Chem. Ed (online), 2005, published. DOI: None defined
  138. P. Murray-Rust, John B.O. Mitchell and H. S. Rzepa, "Chemistry in Bioinformatics", BMC Bioinformatics, 2005, 6:141, DOI:10.1186/1471-2105-6-141.
  139. P. Murray-Rust, John B.O. Mitchell and H. S. Rzepa, "Communication and re-use of chemical information in bioscience", BMC Bioinformatics, 2005, 6:180, DOI: 10.1186/1471-2105-6-180
  140. A. T. Balaban, P. v. R. Schleyer and H. S. Rzepa, "Crocker, Not Armit and Robinson, Begat the Six Aromatic Electrons", Chem. Rev.,, 2005, 105, 3436 - 3447. DOI: 10.1021/cr0300946
  141. H. S. Rzepa, "A Double-twist Mobius-aromatic conformation of [14]annulene", Org. Lett., 2005, 7, 637 - 4639. DOI: 10.1021/ol0518333
  142. H. S. Rzepa, "Double-twist Mšbius Aromaticity in a 4n+2 Electron Electrocyclic Reaction", 2005, Chem Comm, 5220-5222. DOI: 10.1039/b510508k
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    2006 Publications.
  143. M. P. Shaver, L. E. N. Allan, H. S. Rzepa and V. C. Gibson, "Direct correlation of metal spin state with reactivity in catalytic polymerisation", Angew. Chemie, 2006, 45, 1241-1244. DOI: 10.1002/anie.200502985
  144. G. L. Holliday, P. Murray-Rust, H. S. Rzepa, "Chemical Markup, XML and the Worldwide Web. Part 6. CMLReact; An XML Vocabulary for Chemical Reactions", J. Chem. Inf. Mod., 2006, 46, 145-157. DOI: 10.1021/ci0502698
  145. R. Guha M. T. Howard, G. R. Hutchison, P. Murray-Rust, H. S. Rzepa, C. Steinbeck, J. Wegner and E. L. Willighagen, "The Blue Obelisk - Interoperability in Chemical Informatics", J. Chem. Inf. Mod., 2006, pp 991-998. DOI: 10.1021/ci050400b
  146. H. S. Rzepa, A. Wheat, and M. J. Williamson, "ChemSem: An Extensible and Scalable RSS-Based Seminar Alerting System for Scientific Collaboration", J. Chem. Inf. Mod., 2006, 46, 985-990. DOI: 10.1021/ci0504115
  147. P. W. Fowler and H. S. Rzepa, "Aromaticity rules for cycles with arbitrary numbers of half-twists", Phys. Chem. Chem. Phys., 2006, 1775-1777. DOI: 10.1039/b601655c
  148. H. S. Rzepa and M. E. Cass, "A Computational Study of the Non dissociative Mechanisms that Interchange Apical and Equatorial Atoms in Square Pyramidal Molecules", Inorg. Chem., 2006, 3958-3963. DOI: 10.1021/ic0519988
  149. P. Murray-Rust and H. S. Rzepa, "XML, Chemical Markup Language (CML) and the Datument", ACS Style Guide, 2006, published.
  150. A. P. Dove, V. C. Gibson, E. L. Marshall, H. S. Rzepa, A. J. P. White and D. J. Williams, "Synthetic, Structural, Mechanistic and Computational Studies on Single-Site β-Diketiminate Tin(II) Initiators for the Polymerization of rac-Lactide", J. Am. Chem. Soc., 2006,128, 9834-9843. DOI: 10.1021/ja061400a
  151. O. Casher and H. S. Rzepa, "SemanticEye: A Semantic Web Application to Rationalise and Enhance Chemical Electronic Publishing", J. Chem. Inf. Mod., 2006, 46, 2396-2411. DOI: 10.1021/ci060139e
  152. A. S. P. Cardoso, M. Manuel B. Marques, N. Srinivasan, S. Prabhakar, A. M. Lobo and H. S. Rzepa, "Studies in sigmatropic rearrangements of N-prenylindole derivatives", 2006, Org. Biomol. Chem., 2006, 4, 3966-3972. DOI: 10.1039/b606457d. ESI: http://www.rsc.org/suppdata/OB/b6/b606457d/b606457d.sht
  153. D. O'Hagan, H. S. Rzepa, M. SchÌler and A. M. Z. Slawin,"The vicinal difluoro motif. The synthesis and conformation of erythro- and threo- diastereoisomers of 1,2-difluorodiphenylethanes, 2,3-difluorosuccinic acids and their derivatives", Beil. J. Org. Chem., 2006, 2:19, DOI: 10.1186/1860-5397-2-19
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    2007 Publications.
  154. H. S. Rzepa, "The aromaticity of Pericyclic reaction transition states", J. Chem. Ed (online), 2007, 1535. Interactive version
  155. S. Kuhn, P. Murray-Rust, R. John Lancashire, H. S. Rzepa, T. Helmusk, E. L. Willighagen, C. Steinbeck, "Chemical Markup, XML, and the World Wide Web. 7. CMLSpect, an XML vocabulary for spectral data", 2007, J. Chem. Inf. Mod., DOI: 10.1021/ci600531a
  156. H. S. Rzepa, "Achieving a Holistic Web in the chemistry curriculum", Ann. Rep. Comp. Chem., 2007, 3, 99-133. DOI: 10.1016/S1574-1400(07)03007-1
  157. M. E. Cass and H. S. Rzepa, "In Search of The Bailar Twist and Ray-Dutt mechanisms that racemize chiral tris-chelates: A computational study of Sc(III), V(III), Co(III), Zn(II) and Ga(III) complexes of a ligand analog of acetylacetonate", Inorg. Chem., 2007, 49, 8024-8031. DOI: 10.1021/ic062473y
    [1993|1994|1995|1996|1997|1998|1999|2000|2001|2002|2003|2004]2005|2006|2007|2008|2009|2010|2011|2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022|2023|2024
    2008 Publications.
  158. H. S. Rzepa, "Lemniscular Hexaphyrins as examples of aromatic and antiaromatic Double-Twist Möbius Molecules", Org. Lett., 2008, 10, 949-952.DOI: 10.1021/ol703129z
  159. D. C. Braddock and H. S. Rzepa, "Structural Reassignmentof Obtusallenes V, VI and VII by GIAO-based Density functional prediction", J. Nat. Prod., 2008, DOI: 10.1021/np0705918
  160. M. E. Cass and H. S. Rzepa, "Visualizing metal tris chelates - Visualizations to examine the structure and symmetry of metal tris chelates: Symmetry operations, chirality, and mechanisms (Bailar Twist and Ray-Dutt)that racemize the Δ and Λ isomers", J. Chem. Ed., 2008, 85, 750-751. Online.
  161. L. M. Ferreira, B. Marques M.Manuea, P. M.C. Glria, H. T. Chaves, P. Franco Joao-Pedro, I. Mourato, T. Antunes Jose-Rafael, H. S. Rzepa, A. M. Lobo, and S. Prabhakar, "Reaction of Aromatic Nitroso Compounds with Chemical Models of Thiamin Active Aldehyde" Tetrahedron, 2008, 64, 7759-7770. DOI: 10.1016/j.tet.2008.06.008
  162. M. M. Sousa, M. J. Melo, A. J. Parola, P. J. T. Morris, H. S. Rzepa and J. S. Seixas de Melo, "A study in Mauve. Unveiling Perkin's Dye in Historic Samples", Chem. E. J., 2008, 14, 8507-8513. DOI: 10.1002/chem.200800718
  163. S. M. Rappaport and H S. Rzepa, "Intrinsically Chiral Aromaticity. Rules Incorporating Linking Number, Twist, and Writhe for Higher-Twist Möbius Annulenes", J. Am. Chem. Soc., 2008, 130,, 7613-7619. DOI: 10.1021/ja710438j
  164. J. Downing, P. Murray-Rust, A. P. Tonge, P. Morgan, H. S. Rzepa, F. Cotterill, N. Day and M. J. Harvey, "SPECTRa : The Deposition and Validation of Primary Chemistry Research Data in Digital Repositories", J. Chem. Inf. Mod., 2008, 48, 1571 - 1581. DOI: 10.1021/ci7004737
  165. H. S. Rzepa, "Linking Number Analysis of a Pentadecanuclear Metallamacrocycle: A Möbius-Craig System Revealed", Inorg. Chem., 2008, 47, 8932-8934. DOI: 10.1021/ic800987f
  166. C. S. M. Allan and H. S. Rzepa, "AIM and ELF Critical point and NICS Magnetic analyses of Möbius-type Aromaticity and Homoaromaticity in Lemniscular Annulenes and Hexaphyrins", J. Org. Chem., 2008, 73, 6615-6622. DOI: 10.1021/jo801022b
  167. C. S. M. Allan and H. S. Rzepa, "Chiral aromaticities. Möbius Homoaromaticity", J. Chem. Theory. Comp., 2008, 4, 1841-1848. DOI: 10.1021/ct8001915
  168. S. De, M. G. B. Drew, H. S. Rzepa and D. Datta, "Linking number analysis of aself-assembled lemniscular Möbius-metallamacrocycle", New J. Chem., 2008, 32, 1831-1834. DOI: 10.1039/b808269n
  169. C. S. M Allan and H. S. Rzepa, "The structure of Polythiocyanogen: A Computational investigation",Dalton Trans., 2008, 6925 - 6932. DOI: 10.1039/b810147g
  170. N. Adams, J. Winter, P. Murray-Rust, H. S. Rzepa, "Chemical Markup, XML and the World-Wide Web. 8. Polymer MarkupLanguage", J. Chem. Inf. Mod., 2008, 48, 2118-2128. DOI: 10.1021/ci8002123
  171. [1993|1994|1995|1996|1997|1998|1999|2000|2001|2002|2003|2004]2005|2006|2007|2008|2009|2010|2011|2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022|2023|2024
    2009 Publications.
  172. H. S. Rzepa, "Wormholes in Chemical Space connecting Torus Knot and Torus Link π-electron density topologies", Phys. Chem. Chem. Phys., 2009, 1340-1345. DOI: 10.1039/b810301a
  173. L. F. V. Pinto, P. M. C. Glória, M. J. S. Gomes, H. S. Rzepa, S. Prabhakar, A. M. Lobo. "A Dramatic Effect of Double Bond Configuration in N-Oxy-3-aza Cope Rearrangements - A simple synthesis of functionalised allenes", Tet. Lett., 2009, 50, 3446-3449. DOI: 10.1016/j.tetlet.2009.02.228
  174. H. S. Rzepa, "The Chiro-optical properties of a Lemniscular Octaphyrin", Org. Lett., 2009, 11, 3088-3091. DOI: 10.1021/ol901172g
  175. C. S. Wannere, H. S. Rzepa, B. C. Rinderspacher, A. Paul, H. F. Schaefer III, P. v. R. Schleyer and C. S. M. Allan, "The geometry and electronic topology of higher-order Möbius charged Annulenes", J. Phys. Chem., 2009, 113, 11619-11629. DOI: 10.1021/jp902176a
  176. H. S. Rzepa, "The distortivity of π-electrons in conjugated Boron rings.", Phys. Chem. Chem. Phys., 2009, 11, 10042-10046. DOI: 10.1039/B911817A
  177. H. S. Rzepa, "The importance of being bonded", Nature Chem., 2009, 1, 510-512. DOI: 10.1038/nchem.373
  178. J. L. Arbour, H. S. Rzepa, A. J. P. White and K. K. Hii, "Metal-Directed Skeletal Diversity in the Cyclization of γ-Allenols", Chem. Commun, 2009, 7125-7127. DOI: 10.1039/b913295c
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    2010 Publications.
  179. V. D. B. Bonifácio, C. González-Bello, S. Prabhakar, H. S. Rzepa and A. M. Lobo, "Chiral aziridination of olefins using a chiral sulfinamide as the nitrogen source", SynLett, 2010, 145-149. DOI: 10.1055/s-0029-1218545
  180. K. Abersfelder, A. J. P. White, H. S. Rzepa, and D. Scheschkewitz, "A Tricyclic Aromatic Isomer of Hexasilabenzene", Science, 2010, 327, 564-566. DOI: 10.1126/science.1181771
  181. A. C. Spivey, L. Laraia, H. S. Rzepa and A. J. P. White, "Stereoselective Synthesis of cis-2,3-Disubstituted Tetrahydrofurans via Oxonium-Prins Cyclization - Access to the Cordigol Ring System", Org. Lett., 2010, 12, 900-903. DOI: 10.1021/ol9024259
  182. H. S. Rzepa, "Racemization of isobornyl chloride via carbocations: a non-classical look at a classic mechanism", J. Chem. Educ., 2010, 87, 221-228. DOI: 10.1021/ed800058c
  183. J. A. Townsend, J. Downing, M. J. Harvey, P. B. Morgan, P. Murray-Rust, H. S. Rzepa, D. C. Stewart and A. P. Tonge,"SPECTRa-T: Machine-based data extraction and semantic searching of chemistry e-theses", J. Chem. Inf. Mod., 2010, 50, 251-261. DOI: 10.1021/ci9003688
  184. A. Smith, H. S. Rzepa, A. White, D. Billen, K. K. Hii, "Delineating Origins of Stereocontrol in Asymmetric Pd-Catalyzed α-Hydroxylation of 1,3-Ketoesters", J. Org. Chem., 2010, 75, 3085-3096. DOI: 10.1021/jo1002906
  185. H. S. Rzepa "The rational design of helium bonds", Nature Chem., 2010, 2, 390-393. DOI: 10.1038/NCHEM.596
  186. J. Kong, P. v. R. Schleyer and H. S. Rzepa, "Successful Computational Modeling of Iso-bornyl Chloride Ion-Pair Mechanisms", J. Org. Chem., 2010, 75, 5164–5169. DOI: 10.1021/jo100920e
  187. P. Rivera-Fuentes J. L. Alonso-Gomez, A. G. Petrovic, P. Seiler, F. Santoro, N. Harada, N. Berova, H. S. Rzepa, and F. Diederich, "Enantiomerically Pure Alleno-acetylenic Macrocycles: Synthesis, Solid State Structures, Chiroptical Properties, and Electron Localization Function Analysis", 2010, Chem. Euro J., 16,9796–9807. DOI: 10.1002/chem.201001087
  188. R. J. F. Berger, H. S. Rzepa and D. Scheschkewitz,"Ring currents in the dismutational aromatic Si6R6", Angew. Chemie. Intl. Ed., 2010, 49, 10006–10009. DOI: 10.1002/anie.201003988
  189. H. S. Rzepa, "The Nature of the Carbon-Sulfur bond in the species H-CS-OH", J. Chem. Theory. Comput., 2010, 7, 97–102. DOI: 10.1021/ct100470g
  190. H. S. Rzepa, "Can 1,3-dimethylcyclobutadiene and carbon dioxide co-exist inside a supramolecular cavity?", Chem. Commun., 2010, 47, 1851-1853. DOI: 10.1039/C0CC04023A
  191. O. Casher and H. S Rzepa, "Using Semantically-enabled Components for Social-Web based Scientific Collaborations", in "Enhancing Learning with Online Resources, Social Networking, and Digital Libraries", Editor(s): Robert E. Belford, John W. Moore, Harry E. Pence, 2010, DOI: 10.1021/bk-2010-1060.ch003. For all the book chapters see here.
  192. [1993|1994|1995|1996|1997|1998|1999|2000|2001|2002|2003|2004]2005|2006|2007|2008|2009|2010|2011|2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022|2023|2024
    2011 Publications.
  193. M. R. Crittall, H. S. Rzepa, and D. R. Carbery, "Design, Synthesis, and Evaluation of a Helicenoidal DMAP Lewis Base Catalyst", Org. Lett., 2011, 13, 1250–1253. DOI: 10.1021/ol2001705
  194. H. S. Rzepa, "The past, present and future of Scientific discourse", J. Cheminformatics, 2011, 3, 46. DOI: 10.1186/1758-2946-3-46
  195. K. Abersfelder, A. J. P. White, R. J. F. Berger, H. S. Rzepa, and D. Scheschkewitz, "A Stable Derivative of the Global Minimum on the Si6H6 Potential Energy Surface", Angew. Chemie., 2011, 50, 7936–7939. DOI: 10.1002/anie.201102623
  196. F. Cherblanc, Y.-P. Lo, E. De Gussem, L. Alcazar-Fuoli, E. Bignell, Y. He, N. Chapman-Rothe, P. Bultinck, W. A. Herrebout, R. Brown, H. S. Rzepa, and M. J. Fuchter, "On the determination of the stereochemistry of semi-synthetic natural product analogues using chiroptical spectroscopy: Desulfurization of epidithiodioxopiperazine fungal metabolites", Chem. Euro. J. , 2011, 17, 11868–11875. DOI: 10.1002/chem.201101129
  197. P. Murray-Rust and H. S. Rzepa, "CML: Evolution and Design", J. Cheminformatics, 2011, 3, 44. 10.1186/1758-2946-3-44
  198. [1993|1994|1995|1996|1997|1998|1999|2000|2001|2002|2003|2004]2005|2006|2007|2008|2009|2010|2011|2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022|2023|2024
    2012 Publications.
  199. S. Shaik, D. Danovich, W. Wu, P. Su, H. S. Rzepa, P. C. Hiberty, "Quadruple bonding in C2 and analogous eight-valence electron species", Nature Chem., 2012, 4, 195–200. DOI: 10.1038/nchem.1263
  200. J. L. Arbour, H. S. Rzepa, L. A. Adrio, E. M. Barreiro, P. G. Pringle and K. K. (Mimi) Hii, "Silver-catalysed enantioselective additions of O-H and N-H to C=C bonds: Non-covalent interactions in stereoselective processes", Chem. Euro. J., 2012, 6781–6795. DOI: 10.1002/chem.201200547
  201. A. P. Buchard, F. Jutz, F. M. R. Kember, H. S. Rzepa, C. K. Williams, C.K., "Experimental and Computational Investigation of the Mechanism of Carbon Dioxide/Cyclohexene Oxide Copolymerization Using A Dizinc Catalyst", Macromolecules, 2012, 45, 6781–6795. DOI: 10.1021/10.1021/ma300803b
  202. D. C. Braddock, D. Roy, D. Lenoir, E. Moore, H. S. Rzepa, J. I-Chia Wu and P. von R. Schleyer, "Verification of Stereospecific Dyotropic Racemisation of Enantiopure d and l-1,2-Dibromo-1,2-diphenylethane in Non-polar Media", Chem. Comm., 2012,48, 8943-8945. DOI: 10.1039/C2CC33676F
  203. K. Leszczyńska, K. Abersfelder, M. Majumdar, B. Neumann, H.-G. Stammler, Henry S. Rzepa, P. Jutzi and D. Scheschkewitz, "The Cp*Si+ Cation as a Stoichiometric Source of Silicon, Chem. Comm., 2012, 48, 7820-7822. DOI: 10.1039/c2cc33911k
  204. OA: P. Murray-Rust and H. S. Rzepa, "Semantic Physical Science", J. Cheminformatics., 2012, 4, DOI: 10.1186/1758-2946-4-14
  205. K. Abersfelder, A. Russell, H. S. Rzepa, A. J. P. White, P. R. Haycock, and D. Scheschkewitz, "Contraction and Expansion of the Silicon Scaffold of Stable Si6R6isomers", J. Am. Chem. Soc., 2012, 134, 16008–16016. DOI: 10.1021/ja307344f
  206. A. Doddi, C. Geme, M. Winter R. A. Fischer, C. Goedecke, H. S. Rzepa, G. Frenking, "Low-Valent Ge2 and Ge4 Species Trapped by N-Heterocyclic Gallylene", Angew. Chem. Int. Ed., 2012, 52, 450–454. DOI: 10.1002/anie.201204440
    [1993|1994|1995|1996|1997|1998|1999|2000|2001|2002|2003|2004]2005|2006|2007|2008|2009|2010|2011|2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022|2023|2024
    2013 Publications.
  207. H. S. Rzepa, "A computational evaluation of the evidence for the synthesis of 1,3-dimethylcyclobutadiene in the solid state and aqueous solution", Chem. Euro. J., 2013, 19, 4932–4937. DOI: 10.1002/chem.201102942
  208. H. S. Rzepa, "Changing ways of sharing research in Chemistry", in "The future of scholarly communication: all change", M. Jubb and D. Shorley (Eds), 2013, ISBN: 978-1-85604-817-0
  209. OA: H. S. Rzepa, "Chemical datuments as scientific enablers", J. Chemoinformatics, 2013, 4, DOI: 10.1186/1758-2946-5-6
  210. S. Shaik, H. S. Rzepa and R. Hoffmann, "One Molecule, Two Atoms, Three Views, Four Bonds?", Angew. Chemie., 2013, 52, 3020–3033. DOI: 10.1002/anie.201208206
  211. OA: M. J. S. Gomes, L. F. V. Pinto, H. S. Rzepa, S. Prabhakar, An. M. Lobo, "N-Heteroatom Substitution Effects in 3-Aza-Cope Rearrangements", Chemistry Central, 2013, 7:94. DOI: 10.1186/1752-153X-7-94
  212. M. J. Cowley, V. Huch, H. S. Rzepa, D. Scheschkewitz, "The Vinylcarbene – Cyclopropene Equilibrium of Silicon: an Isolable Disilenyl Silylene", 2013, Nature Chem., 5, 876–879. DOI: 10.1038/nchem.1751
  213. S. Shaik, H. S. Rzepa and R. Hoffmann, "Response to comments on "One Molecule, Two Atoms, Three Views, Four Bonds?", Angew. Chemie., 2013, 52, 5926–5928. DOI: 10.1002/anie.201302350
  214. H. S. Rzepa and C. Wentrup, "Mechanistic Diversity in Thermal Fragmentation Reactions: a Computational Exploration of CO and CO2 Extrusions from Five-Membered Rings", J. Org. Chem., 78, 7565–7574. DOI: 10.1021/jo401146k
  215. OA: M. J. Fuchter, Ya-Pei Lo and H. S. Rzepa, "Mechanistic and chiroptical studies on the desulfurization of epidithiodioxopiperazines reveal universal retention of configuration at the bridgehead carbon atoms", J. Org. Chem., 2013, 78, 11646–11655. DOI: 10.1021/jo401316a
  216. W. McKee, J. Wu, H. S. Rzepa, P. von R. Schleyer, "A Hückel Theory Perspective on Möbius Aromaticity", Org. Lett., 2013, 15, 3432–3435. DOI: 10.1021/ol401491s
  217. H. S. Rzepa, "Emancipating data", Chemistry World, 2013
  218. OA: D. C. Braddock, J. Clarke and H. S. Rzepa "Epoxidation of Bromoallenes Connects Red Algae Metabolites by an Intersecting Bromoallene Oxide - Favorskii Manifold", Chem. Comm., 2013, 49, 11176-11178. DOI: 10.1039/C3CC46720A
  219. R. J. F. Berger, M. J. Fuchter, I. Krossing, H. S. Rzepa J. Schaefer and H. Scherer, "Gold(I) Mediated Rearrangement of [7]-Helicene to Give a Benzo[cd]pyrenium Cation Embedded in a Chiral Framework", Chem Comm., 2013, 50, 5251-5253. DOI: 10.1039/c3cc46986g
  220. G. Britovsek, M. Grau, J. England, R. T. M. de Rosales, H. S. Rzepa, A. White, "Coordination Equilibria Between Seven- and Five-Coordinate Iron(II) Complexes", Inorg. Chem., 2013, 52, 11867–11874. DOI: 10.1021/ic401416h
    [1993|1994|1995|1996|1997|1998|1999|2000|2001|2002|2003|2004]2005|2006|2007|2008|2009|2010|2011|2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022|2023|2024
    2014 Publications.
  221. OA: A. Armstrong, R. A. Boto, P. Dingwall, J. Contreras-García, M. J. Harvey, N. Mason and H. S. Rzepa, "The Houk-List Transition states for organocatalytic mechanisms revisited", Chem. Sci., 2014, 5, 2057-2071. DOI: 10.1039/C3SC53416B
  222. D. Danovich, P. C. Hiberty, W. Wu, H. S. Rzepa and S. Shaik, "The Nature of the 4th Bond in the Ground State of C2: The Quadruple Bond Conundrum" Chem. Euro. J., 2014, 20, 6220–6232. DOI: 10.1002/chem.201400356
  223. OA: S. Lai, H. S. Rzepa, and S. Díez-González, "N-Heterocyclic Carbene or Phosphine-Containing Copper(I) Complexes for the Synthesis of 5-Iodo-1,2,3-Triazoles: Catalytic and Mechanistic Studies", ACS Catalysis, 2014, DOI: 10.1021/cs500326e
  224. A. Jana, I. Omlor, V. Huch, H. S. Rzepa, D. Scheschkewitz, "Neutral and Cationic NHC-Coordinated Heavier Cyclopropylidenes", Angew. Chemie. Intl. Ed., 2014, DOI: 10.1002/anie.201405238
  225. OA: M. J. Harvey, N. J. Mason and H. S. Rzepa "Digital data repositories in chemistry and their integration with journals and electronic laboratory notebooks", J. Chem. Inf. Model., 2014, 54, 2627–2635. DOI: 10.1021/ci500302p
  226. A. Jana, V. Huch, H. S. Rzepa, and D. Scheschkewitz, A base-coordinated multiply functionalized Ge(II) compound and its reversible dimerization to the corresponding digermene, Angew. Chemie., 2014, DOI:10.1002/anie.201407751
  227. A. E. Aliev, J. R. Arendorf, I. Pavlakos, R. B. Moreno, M. J. Porter, H. S. Rzepa and W. B. Motherwell, Surfing the π-clouds for Non-covalent Interactions: A comparative Study of arenes versus Alkenes, Angew. Chemie., 2014, 54, 551-555. DOI:10.1002/anie.201409672
  228. [1993|1994|1995|1996|1997|1998|1999|2000|2001|2002|2003|2004]2005|2006|2007|2008|2009|2010|2011|2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022|2023|2024
    2015 Publications.
  229. P. Ayers, R. Boyd, P. Bultinck, M. Caffarel, R. Carbó-Dorca, M. Causá, J. Cioslowski, J. Contreras-Garcia, D. L. Cooper, P. Coppens, C. Gatti, S. Grabowsky, P. Lazzeretti, Á. Martín Pendás, P. Popelier, K. Ruedenberg, H. S. Rzepa, A. Savin, A. Sax, W. H. Eugen Schwarz, S. Shahbazian, B. Silvi, M. Solà, V. Tsirelson, "Six Questions on Topology in Theoretical Chemistry", J. Comp. Theor. Chem., 2015, 1053, 2-16. DOI:10.1016/j.comptc.2014.09.028
  230. OA E. H. Smith, H. S. Rzepa and M. Hii, Asymmetric epoxidation: a twinned laboratory and molecular modelling experiment, J Chem Ed, 2015, DOI:10.1021/ed500398e
  231. J. Jana, H. S. Rzepa and D. Scheschkewitz, A Molecular Complex with Formally Neutral Irongermanide Motif (Fe2Ge2), Organometallics, 2015, DOI:10.1021/om501286g
  232. P. Bultinck F. L. Cherblanc, M. J. Fuchter, W. A. Herrebout, Y.-P. Lo, H. S. Rzepa, G. Siligardi, M. Weimar and R. M. Williams, Chiroptical studies on brevianamide B, Org. Chem., 2015, DOI:10.1021/jo5022647.
  233. T. Lanyon-Hogg, M. Ritzefeld, N. Masumoto, A. I. Magee, H. S. Rzepa and E. W. Tate, Modulation of cis-Trans Amide Bond Rotamers in 5-Acyl-6,7-dihydrothieno[3,2-c]pyridines, Org. Chem., 2015, DOI: 10.1021/acs.joc.5b00205
  234. R. D. Richardson, M. G. J. Baud, C. E. Weston, H. S. Rzepa, M. K. Kuimova and M. J. Fuchter, Dual Wavelength Asymmetric Photochemical Synthesis with Circularly Polarized Light, Chem. Sci, 2015, DOI:10.1039/C4SC03897E
  235. OA M. J. Harvey, N. J. Mason, A. McLean and H. S. Rzepa, Standards-based metadata procedures for retrieving data for display or mining utilizing Persistent (data-DOI) Identifiers, 2015, J. Cheminformatics, DOI:10.1186/s13321-015-0081-7
  236. A. V. Shernyukov, A. M. Genaev, G. E. Salnikov, H. S. Rzepa, and V. G. Shubin, Non-catalytic bromination of benzene: a combined computational and experimental study, J. Comp. Chem., DOI:10.1002/jcc.23985
  237. M. S. Andrade, V. S. Silva, A. M. Lourenço, A. M. Lobo and H. S. Rzepa, Chiroptical properties of streptorubin B – the synergy between theory and experiment, 2015, Chirality , DOI: 10.1002/chir.22486
  238. OA M. J. Harvey, N. J. Mason, A. Mclean and H. S. Rzepa, Digital repository curation. SWORD-endpoint creation and Data Visualisations using metadata exchange standards, 2015, J. Cheminformatics, DOI: 10.1186/s13321-015-0093-3
  239. H. S. Rzepa, Pericyclic Reactions, Chemistry World, 2015, http://rsc.li/CW_150903.
  240. M. J. Plater, W. T. A. Harrison and H. S. Rzepa, Syntheses and structures of pseudo-mauveine picrate and 3-phenylamino-5-(2-methylphenyl)-7-amino-8-methylphenazinium picrate ethanol mono-solvate: the first crystal structure of a mauveine chromophore and a synthetic derivative, J. Chem. Research, 2015, DOI: 10.3184/174751915X14474318419130
    [1993|1994|1995|1996|1997|1998|1999|2000|2001|2002|2003|2004]2005|2006|2007|2008|2009|2010|2011|2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022|2023|2024
    2016 Publications.
  241. H. S. Rzepa, Discovering more chemical concepts from 3D chemical information searches of crystal structure databases, J. Chem. Ed., DOI: 10.1021/acs.jchemed.5b00346
  242. J. L. Cabellos, A. Vargas-Caamal, F. Ortiz-Chi, H. S. Rzepa, A. Restrepo and G. Merino, How many water molecules does it take to dissociate HCl?, Chem. Euro J., DOI: 10.1002/chem.201504016
  243. C. Romain, Y. Zhu, P. Dingwall, S. Paul, H. S. Rzepa, A. Buchard and C. K. Williams, Chemo-Selective Polymerizations Using Mixtures of Epoxide, Lactone, Anhydride and CO2, J. Am. Chem. Soc., 2016, DOI: 10.1021/jacs.5b13070
  244. H. S. Rzepa, A. Mclean, M. J. Harvey, InChI As a Research Data Management Tool, Chem. Int., 2016, 38(3-4), 24-26. DOI: 10.1515/ci-2016-3-408
  245. D. C. Braddock, A. Mahtey, H. S. Rzepa and A. J. P. White, Stable Bromoallene Oxides, Chem. Commun., 2016, 52, 11219 - 11222. DOI: 10.1039/C6CC06395K, dataDOI: 10.14469/HPC/442.
  246. J. Clarke, K. J. Bonney, M. Yaqoob, S. Solanki, H. S. Rzepa, A. J. P. White, D. S. Millan, and D. C. Braddock, Epimeric Face-Selective Oxidations and Diastereodivergent Transannular Oxonium Ion Formation-Fragmentations: Computational Modelling & Total Syntheses of 12-Epoxyobtusallene IV, 12-Epoxyobtusallene II, Obtusallene X, Marilzabicycloallene C and Marilzabicycloallene D, J. Org. Chem., 2016, 81, 9539–9552. DOI: 10.1021/acs.joc.6b02008; dataDOI: 10.14469/hpc/1116
    247. [1993|1994|1995|1996|1997|1998|1999|2000|2001|2002|2003|2004]2005|2006|2007|2008|2009|2010|2011|2012|2013|2014|2015|2016|2017|2018|2019|2020|2021
    2017 Publications.
  247. J. Calbo, C. E. Weston, A. J. P. White, H. S. Rzepa, J. Contreras-García and M. J. Fuchter, Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design, J. Am. Chem. Soc., 2017, DOI: 10.1021/jacs.6b11626
  248. M. J. Harvey, A. McLean, H. S. Rzepa, A metadata-driven approach to data repository design, J. Cheminform., 2017, DOI: 10.1186/s13321-017-0190-6, dataDOI: 10.14469/hpc/1088
  249. P. May, S. Cotton, H. S. Rzepa, K. Harrison, The ‘Molecule of the Month’ website – an extraordinary chemistry educational resource online for over 20 years, Molecules, DOI: 10.3390/molecules22040549.
  250. H. Abas, S. M. Linsdall, M. Mamboury, H. S. Rzepa and A. C. Spivey, Total Synthesis of (+)-Lophirone H and its Pentamethylether Utilizing an Oxonium-Prins Cyclisation, Org. Lett., 2017, DOI: 10.1021/acs.orglett.7b00642, dataDOI: 10.14469/hpc/436
  251. J. I. Murray, N. J. Flodén, A. Bauer, N. D. Fessner, D. L. Dunklemann, O. Bob-Egbe, H. S. Rzepa, Thomas Bürgi, J. Richardson and A. C. Spivey, Kinetic Resolution of 2-Substituted Indolines via N-Sulfonylation using an Atropisomeric 4-DMAP-N-oxide Organocatalyst, Angew. Chemie. Int. Ed., 2017, DOI: 10.1002/anie.201700977. dataDOI: 10.14469/hpc/1774
  252. J. Almond-Thynne, A. J. P. White, A. Polyzos, H. S. Rzepa, P. J. Parsons and A. G. M. Barrett, Synthesis and Reactions of 3,3',4,4'-Tetrahydro-1H,1'H-2,2'-spirobi[quinoline] Derivatives, ACS Omega, 2017, DOI: 10.1021/acsomega.7b00482, dataDOI: 10.14469/hpc/2099.
  253. A. N. Davies, D. Martinsen, H. S. Rzepa, C. Romain, A. Barba, F. Seoane, S. Domingueze and C. Cobase, Simplifying spectroscopic supplementary data collection, Spectrosc. Europe, 2017, 29, 6-9. DOI: 10.1255/sew.2017.a1
    [1993|1994|1995|1996|1997|1998|1999|2000|2001|2002|2003|2004]2005|2006|2007|2008|2009|2010|2011|2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022|2023|2024
    2018 Publications.
  254. S. Arkhipenko, M. T. Sabatini, A. S. Batsanov, V. Karaluka, T. D. Sheppard, H. S. Rzepa and A. Whiting, Mechanistic insights into boron-catalysed direct amidation reactions, Chem. Sci.,, 2018, DOI: 10.1039/C7SC03595K, dataDOI: 10.14469/hpc/1620
  255. D. Mandal, L. Klemmer, A. Maiti, D. Dhara, H. S. Rzepa, D. Scheschkewitz and A. Jana, Molecular Complexes of Formally Neutral Iron Germanides Motif (Fe3Ge & Fe2Ge): Coordination Chemistry of Mono- and Dicoordinated Germanium(0), Chem. Euro. J., 2018, DOI:10.1002/chem.201800071, dataDOI: 10.14469/hpc/3051
  256. H. S. Rzepa, A FAIR to remember - The benefits of findable, accessible, interoperable and re-useable information, Chemistry World, 2018, rsc.li/2HG7lTk.
  257. H. S. Rzepa, S. Arkhipenko, E. Wang, A. S. Batsanov, M. T. Sabatini, V. Karaluka, A. Whiting, and T. D. Sheppard, An accessible Method for DFT Calculation of 11B NMR Shifts of Organoboron Compounds, J. Org. Chem., 2018, 83,8020–8025. DOI: 10.1021/acs.joc.8b00859, dataDOI: 10.14469/hpc/3702
  258. F. Sebest, L. Casarubios, H. S. Rzepa, A. J. P. White and S. Díez-González. Thermal Azide-Alkene Cycloaddition Reactions: Straightforward Multi-gram Access to Δ2-1,2,3-Triazolines in Deep Eutectic Solvents. Green Chemistry, 2018, 10.1039/C8GC01797B, dataDOI: 10.14469/hpc/4062
  259. C. D.-T. Nielsen, W. J. Mooij, D. Sale, H. S. Rzepa, J. Burés and A. C. Spivey, Reversibility and reactivity in an acid catalyzed cyclocondensation to give furanochromanes – a reaction at the ‘oxonium-Prins’ vs ‘ortho-quinone methide cycloaddition’ mechanistic nexus, Chem. Sci., 2018, DOI: 10.1039/c8sc04302g, dataDOI: 10.14469/hpc/4175
    260. [1993|1994|1995|1996|1997|1998|1999|2000|2001|2002|2003|2004]2005|2006|2007|2008|2009|2010|2011|2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022|2023|2024
    2019 Publications.
  260. A. Barba, S. Dominguez, C. Cobas, D.P. Martinsen, C. Romain, H. S. Rzepa, F. Seoane, Workflows Allowing Creation of Journal Article Supporting Information and Findable, Accessible, Interoperable, and Reusable (FAIR)-Enabled Publication of Spectroscopic Data, ACS Omega, 2019, 4, 3280-3286. DOI: 10.1021/acsomega.8b03005, dataDOI: 10.14469/hpc/4751
  261. Y. Du, T. Barber, S. E. Lim, H. S. Rzepa, I. Baxendale, A. Whiting, A solid-supported arylboronic acid catalyst for direct amidation, Chem. Commun., 2019, 2916-2919. DOI: 10.1039/C8CC09913H, dataDOI: 10.14469/hpc/5030
  262. A. V. Shernyukov, A. M. Genaev, G. E. Salnikov, V. G. Shubin, and H. S. Rzepa, Elevated Reaction Order of 1,3,5-tri-tert-butylbenzene Bromination as Evidence of Clustered Polybromide Transition State: a Combined Kinetic and Computational Study, Org. Bio. Chem, 2019, 27, 3781 - 3789. DOI: 10.1039/C9OB00607A, dataDOI: 10.14469/hpc/4748
  263. J. E. M. N. Klein, G. Knizia and H. S. Rzepa, Epoxidation of Alkenes by Peracids: From Textbook Mechanisms to a Quantum Mechanically Derived Curly-Arrow Depiction, ChemistryOpen, 2019, DOI: 10.1002/open.201900099, dataDOI: 10.14469/hpc/3603
    264. [1993|1994|1995|1996|1997|1998|1999|2000|2001|2002|2003|2004]2005|2006|2007|2008|2009|2010|2011|2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022|2023|2024
    2020 Publications.
  264. F. Sebest, K. Lachhani, C. Pimpasri, L. Casarrubios, A. J. P. White, H. S. Rzepa and S. Díez-González, Cycloaddition Reactions of Azides and Electron-Deficient Alkenes in Deep Eutectic Solvents: Pyrazolines, Aziridines and Other Surprises, Adv. Syn. & Catalysis, 2020, DOI: 10.1002/adsc.201901614, Data DOI: 10.14469/hpc/4842
  265. H. S. Rzepa, A Thermodynamic assessment of the reported room-temperature chemical synthesis of C2", ChemRxiv, 2020. DOI: 10.26434/chemrxiv.12237980, dataDOI: 10.14469/hpc/7185
  266. C. B. Yildiz, K. I. Leszczyńska, S. González-Gallardo, M. Zimmer, A. Azizoglu, T. Biskup, C. W. M. Kay, V. Huch, H. S. Rzepa & D. Scheschkewitz, "Equilibrium Formation of Stable All-Silicon Versions of 1,3-Cyclobutandiyl"", Angew. Chemie, 2020, 59, 15087-15092. DOI: 10.1002/anie.202006283, dataDOI: 10.14469/hpc/6773
  267. S. M. Bachrach and H. S. Rzepa, "Cycloparaphenylene Möbius Trefoils"", ChemComm, 2020, DOI: 10.1039/D0CC04190D, DataDOI 10.14469/hpc/7226
    [1993|1994|1995|1996|1997|1998|1999|2000|2001|2002|2003|2004]2005|2006|2007|2008|2009|2010|2011|2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022|2023|2024
    2021 Publications.
  268. H. S. Rzepa, A Thermodynamic assessment of the reported room-temperature chemical synthesis of C2, Nature Comm., 2021, DOI: 10.1038/s41467-021-21433-8
  269. H. S. Rzepa, No free C2 is involved in the DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2, ChemRxiv, 2021. DOI: 10.26434/chemrxiv.13560260, dataDOI: 10.14469/hpc/7616
  270. J. Bures, C. Alamillo-Ferrer; C. D.-T. Nielsen; A. Salzano; X. Companyo; R. Di Sanza; A. C. Spivey; H. S. Rzepa, Diastereopreference of intermediates in aminocatalysis: understanding and application to the chiral resolution of lactols, J. Org. Chem., 2021, DOI: 10.1021/acs.joc.0c02998 FAIR Data: 10.14469/hpc/5977
  271. A. N. Davies, R. M. Hanson, D. Jeannerat, M. Archibald, I. Bruno, S. Chalk, J. Lang, H. S. Rzepa and R. J. Lancashire, FAIR enough?, Spectrosc. Europe, 2021, DOI: 10.1255/sew.2021.a9
  272. H. S. Rzepa and S. Kuhn, A data-oriented approach to making new molecules as a student experiment: AI-enabling FAIR publication of NMR data for organic esters, Mag. Res. Chem., 2021, DOI: 10.1002/mrc.5186
  273. H. S. Rzepa, Routes involving no free C2 in the DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2, Phys. Chem. Chem. Phys., 2021, 23, 12630 - 12636. DOI: 10.1039/D1CP02056K. Data DOI: 10.14469/hpc/7616.
  274. H. S. Rzepa, The long and winding road towards FAIR data as an integral component of the computational modelling and dissemination of Chemistry, Israel J. Chem., 2021, DOI: 10.1002/ijch.202100034.
    275. [1993|1994|1995|1996|1997|1998|1999|2000|2001|2002|2003|2004]2005|2006|2007|2008|2009|2010|2011|2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022|2023|2024
    2022 Publications.
  275. C. Cave-Ayland, M. Bearpark, C. Romain, and H. S. Rzepa, CHAMP is an HPC Access and Metadata Portal, J. Open Source Soft., 2022, DOI: 10.21105/joss.03824
  276. R. M. Hanson, D. Jeannerat, M. Archibald, I. Bruno, S. Chalk, A. N. Davies, R. J. Lancashire, J. Lang and H. S. Rzepa, IUPAC specification for the FAIR management of spectroscopic data in chemistry (IUPAC FAIRSpec) – guiding principles, ChemRxiv, 2022, DOI: 10.26434/chemrxiv-2022-t783k
  277. R. M. Hanson, D. Jeannerat, M. Archibald, I. Bruno, S. Chalk, A. N. Davies, R. J. Lancashire, J. Lang and H. S. Rzepa, IUPAC specification for the FAIR management of spectroscopic data in chemistry (IUPAC FAIRSpec) – guiding principles, Pure App. Chem., 2022, DOI: 10.1515/pac-2021-2009
  278. D. C. Braddock, N. Limpaitoon, K. Oliwa, D. O’Reilly, H. S. Rzepa and A. J. P. White, A Stereoselective Hydride Transfer Reaction with Contributions from Attractive Dispersion Force Control, Chem. Comm., 2022, 2022, 58, 4981 - 4984. DOI: 10.1039/D2CC01136K, Data DOI:10.14469/hpc/9237
  279. H. S. Rzepa, M. Arita, K. Miyamoto, M. Uchiyama, A combined DFT-predictive and experimental exploration of the sensitivity towards nucleofuge variation in zwitterionic intermediates relating to mechanistic models for unimolecular chemical generation and trapping of free C2 and alternative bimolecular pathways involving no free C2, ChemRxiv, 2022, DOI: 10.26434/chemrxiv-2022-15945,DataDOI: 10.14469/hpc/8168
  280. A. S. Dumon, H. S. Rzepa, C. Alamillo-Ferrer J. Bures, R. Procter, T. D. Sheppard and A. Whiting, A computational tool to accurately and quickly predict 19F NMR chemical shifts of molecules with fluorine–carbon and fluorine–boron bonds, ChemRxiv, 2022, DOI: 10.26434/chemrxiv-2022-hxldq-v3
  281. H. S. Rzepa, A. N. Davies, Open publishing FAIR spectra for and by students, Spectros. Eu., 2022, DOI: 10.1255/sew.2022.a10
  282. A. S. Dumon, H. S. Rzepa, C. Alamillo-Ferrer J. Bures, R. Procter, T. D. Sheppard and A. Whiting, A computational tool to accurately and quickly predict 19F NMR chemical shifts of molecules with fluorine–carbon and fluorine–boron bonds, Phys. Chem. Chem. Phys, 2022, 24, 20409-20425, DOI: 10.1039/d2cp02317b, DataDOI: 10.14469/hpc/8772
  283. H. S. Rzepa, M. Arita, K. Miyamoto, M. Uchiyama, A combined DFT-predictive and experimental exploration of the sensitivity towards nucleofuge variation in zwitterionic intermediates relating to mechanistic models for unimolecular chemical generation and trapping of free C2 and alternative bimolecular pathways involving no free C2, Phys. Chem. Chem. Phys, 2022, 24, 25816 - 25821. DOI: 10.1039/D2CP01214F. DataDOI: 10.14469/hpc/8168
  284. H. S. Rzepa, Teaching FAIR in Computational Chemistry: Managing and publishing data using the twin tools of Compute Portals and Repositories, ChemRxiv, DOI: 10.26434/chemrxiv-2022-mhs5z
  285. D. C. Braddock, A. Duran Corbera, M. Nilforoushan, Z. Yang, T. He, G. Santhakumar, H. S. Rzepa, R. Wolcholski and A. J. P. White, (±)-Polysiphenol and other Analogues via Symmetrical Intermolecular Dimerizations: a Synthetic, Spectroscopic, Structural and Computational Study, J. Nat. Prod., 2022, DOI: 10.1021/acs.jnatprod.2c00749, Data DOI: 10.14469/hpc/10703
  286. E. S. Cavalli, T. Mies, H. S. Rzepa, P. J. Parsons, A. G. M. Barrett, Pyrimidine nucleosides syntheses by late-stage base heterocyclization reactions, Org. Lett., 2022, DOI: 10.1021/acs.orglett.2c03152, Data DOI: 10.14469/hpc/6268
    287. [1993|1994|1995|1996|1997|1998|1999|2000|2001|2002|2003|2004]2005|2006|2007|2008|2009|2010|2011|2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022|2023|2024
    2023 Publications.
  287. D. Dibchak, M. Snisarenko, A. Mishuk, O. Shablykin, L. Bortnichuk, O. Klymenko-Ulianov, Y. Kheylik, I. Sadkova, H. S. Rzepa, P. Mykhailiuk, Unexpected Discovery of Saturated Pyridine Mimetics, ChemrXiv, 2023, DOI: 10.26434/chemrxiv-2023-jbb0r.
  288. H. S. Rzepa, Teaching FAIR in Computational Chemistry: Managing and publishing data using the twin tools of Compute Portals and Repositories, Can. J. Chem., 2023, DOI: 10.1139/cjc-2022-0255, Data DOI: 10.14469/hpc/11240.
  289. D. Dibchak, M. Snisarenko, A. Mishuk, O. Shablykin, L. Bortnichuk, O. Klymenko-Ulianov, Y. Kheylik, I. Sadkova, H. S. Rzepa, P. Mykhailiuk, Unexpected Discovery of Saturated Pyridine Mimetics, Angew. Chemie. Int. Ed., 2023, DOI: 10.1002/anie.202304246, Data DOI: 10.14469/hpc/11474
  290. T. Mies, A. J. P. White, H. S. Rzepa, L. Barluzzi, R. A. Layfield, A. G. M. Barrett, Syntheses and Characterization of Diverse Main Group, Transition, Lanthanide and Actinide Metal Complexes of Ethyl-3-Oxo-2,3-dihydro-1H-pyrazole-4-carboxylate and Related Bidentate Ligands, Inorg. Chem., 2023, DOI: 10.1021/acs.inorgchem.3c01506, DATA DOI: 10.14469/hpc/10386
  291. D. C. Braddock, B. Rowley, P. Lickiss, S. Fussel, R. Qamar, D. Pugh, H.S. Rzepa, A. White, On the Use of Triarylsilanols as Catalysts for Direct Amidation of Carboxylic Acids, J. Org. Chem., 2023, DOI: 10.1021/acs.joc.3c00585
  292. D. C. Braddock, S. Lee and H. S. Rzepa, SWERN Oxidation. Transition State Theory is OK, ChemRxiv, 2023, DOI: 10.26434/chemrxiv-2023-vcmcl, DataDOI: 10.14469/hpc/13058
    293. 2024 Publications.
  293. M. Ritzefeld, L. Zhana, Z. Xiao, S. A. Andrei, O. Boyd, N. Masumoto, U. Rodgers, M. Artelsmair, L. Sefer, A. Hayes, F. Raynaud, R. Burke, J. Blagg, H. S. Rzepa, C. Siebold, A. I. Magee, T. Lanyon-Hogg, E. W. Tate, Design, Synthesis and Evaluation of Inhibitors of Hedgehog Acyltransferase, J. Med. Chem., 2024,DOI: 10.1021/acs.jmedchem.3c01363
  294. D. C. Braddock, S. Lee and H. S. Rzepa, submitted
  295. L. E. M. White, T-M. Gianga, F. Pradaux-Caggiano, H. S. Rzepa, C. Jonhannesen, G. Kociok-Köhn, G. Siligardi, D. R. Carbery, G. D. Pantoș, submitted.

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