Computer Network Speak, H. S. Rzepa, Chemistry In Britain, 1993 [1.1]
29, 28.
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]
Ensuring Software Reliability, H. S. Rzepa, Chem. Ind., 1993, 591. [0.4]
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]
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]
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]
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]
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]
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]
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]
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.
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]
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]
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]
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
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
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]
Chemistry and the World-Wide-Web,
H. S. Rzepa, chapter in "The Internet: A Guide for Chemists", Ed. S. Bachrach,
American Chemical Society, 1995.
Chemical Publishing on
the Internet, B. J. Whitaker and H. S. Rzepa, International Conference on Chemical
Information, Nimes, France, October 24, 1995.
Surfing the Chemical Net, M. J. Winter, H. S. Rzepa and B. J. Whitaker, Chem. Brit.,
1995, 685. [1.1]
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.
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
Publishing Chemistry on the Internet, S. M. Bachrach, P. Murray-Rust, H. S. Rzepa, B. J.
Whitaker, Network Sci.
[Electronic Publication] , (1996), 2(3).
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
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.
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.
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]
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]
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]
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]
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.
Hierarchical display of Chemical Data in Web Browsers, Georgios V. Gkoutos, H. S. Rzepa and
Michael Wright, Internet J.
Chem., 2000, 3, article 7.
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.
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.
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.
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
A New Publishing Paradigm: STM Articles as part of the Semantic Web, H. S. Rzepa and P.
Murray-Rust, Learned
Publishing, 2001, 14, 177.
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
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.
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.
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.
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.
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.
Chemistry Preprints, H. S. Rzepa, J. Chem. Inf. Comp. Tech, 2002, 42,
767.
P. Murray-Rust and H. S. Rzepa, "Markup Languages- How to structure chemistry related
documents", Chemistry Intl., 2002, 24(4), 9-13.
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.
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
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
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
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.
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
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
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
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
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
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
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
H. S. Rzepa, "A Double-twist Mobius-aromatic conformation of [14]annulene",
Org. Lett., 2005, 7, 637 - 4639. DOI: 10.1021/ol0518333
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
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
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
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
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
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
P. Murray-Rust and H. S. Rzepa, "XML, Chemical Markup Language (CML) and the
Datument", ACS Style Guide, 2006, published.
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
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
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
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
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
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
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
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.
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
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
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
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
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
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
C. S. M. Allan and H. S. Rzepa, "Chiral aromaticities. Möbius Homoaromaticity",
J. Chem. Theory. Comp.,2008, 4, 1841-1848. DOI: 10.1021/ct8001915
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
C. S. M Allan and H. S. Rzepa, "The structure of Polythiocyanogen: A Computational
investigation",Dalton Trans., 2008, 6925 - 6932. DOI: 10.1039/b810147g
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
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
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
H. S. Rzepa, "The Chiro-optical properties of a Lemniscular Octaphyrin", Org.
Lett., 2009, 11, 3088-3091. DOI: 10.1021/ol901172g
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
H. S. Rzepa, "The distortivity of π-electrons in conjugated Boron rings.",
Phys. Chem. Chem. Phys., 2009, 11, 10042-10046. DOI: 10.1039/B911817A
H. S. Rzepa, "The importance of being bonded", Nature Chem., 2009,
1, 510-512. DOI: 10.1038/nchem.373
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
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
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
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
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
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
H. S. Rzepa "The rational design of helium bonds", Nature Chem.,
2010, 2, 390-393. DOI: 10.1038/NCHEM.596
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
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
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
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
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
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.
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
H. S. Rzepa, "The past, present and future of Scientific discourse", J.
Cheminformatics, 2011, 3, 46. DOI: 10.1186/1758-2946-3-46
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
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
P. Murray-Rust and H. S. Rzepa, "CML: Evolution and Design", J.
Cheminformatics, 2011, 3, 44. 10.1186/1758-2946-3-44
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
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
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
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
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
OA: P. Murray-Rust and H. S. Rzepa, "Semantic Physical Science", J.
Cheminformatics., 2012, 4, DOI: 10.1186/1758-2946-4-14
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
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
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
OA: H. S. Rzepa, "Chemical datuments as scientific enablers", J.
Chemoinformatics, 2013, 4, DOI: 10.1186/1758-2946-5-6
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
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
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
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
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
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
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
H. S. Rzepa, "Emancipating data", Chemistry World, 2013
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 *
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
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
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
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
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
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
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
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
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
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 *
J. Jana, H. S. Rzepa and D. Scheschkewitz, A Molecular Complex with Formally Neutral
Irongermanide Motif (Fe2Ge2), Organometallics, 2015,
DOI:10.1021/om501286g
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.
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
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
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
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
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
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
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
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
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
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
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.
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 *
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
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
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.
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 *
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 *
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 *
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 *
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 *
H. S. Rzepa, A FAIR to remember - The benefits of findable, accessible, interoperable and
re-useable information, Chemistry World, 2018, rsc.li/2HG7lTk.
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 *
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
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 *
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 *
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 *
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 *
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 *
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 *
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 *
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 *
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
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
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 *
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
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
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.
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.
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
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
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
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 *
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
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
H. S. Rzepa, A. N. Davies, Open publishing FAIR spectra for and by students, Spectros. Eu., 2022, DOI: 10.1255/sew.2022.a10
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 *
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 *
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
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 *
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 *
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. *
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.
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 *
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 *
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
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
D. C. Braddock, S. Lee and H. S. Rzepa, Modelling kinetic isotope effects for SWERN Oxidation. DFT-based Transition State Theory is OK, Dig. Disc., 2024, 3, 1496 - 1508. DOI: 10.1039/D3DD00246B. FAIR Data DOI: 10.14469/hpc/13058 *
H. S. Rzepa, The evolving roles of data and citations in journal articles, ChemRxiv, 2024, DOI: 10.26434/chemrxiv-2024-dz2dv
H. S. Rzepa, The evolving roles of data and citations in journal articles, Digital Discovery Blog, 2024, September and LinkedIn
E. M. Richards, J. D’Oyley, L. Casarrubios, H. S. Rzepa, A. J. White, K. Goldberg, F. W. Goldberg, J. A. Bull, and S. Díez-González, Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers with Low Catalyst Loading, Adv. Syn. Cat.. 2024, DOI: 10.1002/adsc.202400909, DataDOI: 10.14469/hpc/12829 *
A. A. Kirichok, H. Tkachuk, K. Levchenko, D. Granat, T. Yegorova, D. Lesyk, A. Anisiforova, Y. Holota, V. Zomchak, I. Bodenchuk, V. Kosach, P. Borysko, R. A. Korzh, Angular spirocyclic azetidines: synthesis, characterization, and evaluation in drug discovery, Angew. Chemie., 2024,
DOI: 10.1002/anie.202418850. DataDOI: 10.14469/hpc/13611 *
R. Procter, C. Alamillo-Ferrer, U. Shabbir, A. S. Dumon, H. S. Rzepa, J. Bures, A. Whiting, and T. D. Sheppard, Borate-Catalysed Direct Amidation Reactions of Coordinating Substrates, 2024, ChemrXiv, DOI: 10.26434/chemrxiv-2024-b1lz5
M. Archibald, I. Bruno, S. Chalk, A. N. Davies, R. M. Hanson, R. J. Lancashire, and H. S. Rzepa, Draft Technical Report: FAIRSpec-Ready Spectroscopic
Data Collections - Preliminary Advice for Researchers and Authors. Part 1: Guidelies, ChemRxiv, 2024, DOI: 10.26434/chemrxiv-2025-vqhnd
R. Procter, C. Alamillo-Ferrer, U. Shabbir, A. S. Dumon, H. S. Rzepa, J. Bures, A. Whiting, and T. D. Sheppard, Borate-Catalysed Direct Amidation Reactions of Coordinating Substrates, 2024, Chemical Science, DOI: 10.1039/D4SC07744J. Data DOI: 10.14469/hpc/12218, Data Finding Aid, DOI: 10.14469/hpc/14884
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, Nature Comm., 2025, DOI: 10.1038/s41467-025-58162-1, Data DOI: 10.14469/hpc/3901
S. Najmudin, X.-S. Pan, B. Wang, L. Govada, N. E. Chayen, H. S. Rzepa, L. M. Fisher and M. R. Sanderson, Nature Comm., 2025, submitted. Data DOI 10.14469/hpc/13324
M. Archibald, I. Bruno, S. Chalk, A. N. Davies, R. M. Hanson, R. J. Lancashire, and H. S. Rzepa, Draft Technical Report: FAIRSpec-Ready Spectroscopic Data Collections - Preliminary Advice for Researchers and Authors. Part 1: Guidelines, P. Appl. Chem., 2025, submitted