Annex 1: Henry S. Rzepa. Publications 1993 - 2004.
[1993|1994|1995|1996|1997|1998|1999|2000]|2001|2002|2003| 2004]
1993 Publications.
- Computer Network Speak, H. S. Rzepa, Chemistry In
Britain, 1993 [1.1] 29, 28.
- Reduction Of Nitrosobenzene By 2-(&apha;-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. [1.8]
- 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]
- 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]
-
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]
1994 Publications.
- 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]
- A Proposal of
a Primary MIME Content Type of Chemical, H. S. Rzepa and
P. Murray-Rust, 1994, May-November.
- 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]
-
EyeChem 1.0: A Modular Chemistry Toolkit for Collaborative
Molecular Visualisation. Omer Casher, Henry 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]
- 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]
- Chemical Applications of the World-Wide-Web, H. S. Rzepa,
B. J. Whitaker and M. J. Winter,
J. Chem. Soc., Chem. Commun., 1994, 1907.
[3.2]
-
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]
1995 Publications.
- 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. [1.8]
- 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.
- A Chemical Collaboratory using Explorer EyeChem and the
Common Client Interface, O. Casher and H. S. Rzepa, Computer
Graphics, 1995, 29, 52.
-
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]
- 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 Electronic Conferences, H. S. Rzepa,
Trends in Analytical Chemistry, 1995, 14,
240-242.
- World-Wide-Web: Chemical Chaos or Global Scientific
Enabler, H. S. Rzepa, Lab.
Inf. Man., 1995, 31, 47-52.
- 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]
- The Future of Electronic Journals in Chemistry, H. S.
Rzepa,
Trends in Analytical Chemistry, 1995, 14,
464.
- 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]
-
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]
1996 Publications.
- 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, 1996, 61.
- 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.
- 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.
- 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.
- 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.
-
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]
- Advanced VRML Based Chemistry Applications: A 3D
Molecular Hyperglossary, O. Casher, C. Leach, C. S. Page and
H. S. Rzepa, Theochem, 1996,
368, 49.
- The CLIC
Electronic Chemistry Journal Project", H. S. Rzepa,
Ariadne, 1996, Issue 1.
- Publishing Chemistry on the Internet, S. M. Bachrach, P.
Murray-Rust, H. S. Rzepa, B. J. Whitaker,
Network Sci. [Electronic Publication] , (1996),
2(3).
- H. S.
Rzepa, Science and the Internet: The World-Wide Web,
Science Progress, 1996, 79, 97.
- 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
-
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.
[1993|1994|1995|1996|1997|1998|1999|2000]|2001|2002|2003| 2004]
1997 Publications.
- 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.
- 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.
- 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.
- Some influences of Fluorine in Bioorganic chemistry, D.
O'Hagan and H. S Rzepa, ChemComm.,
1997, 645-652. [3.2]
- 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]
- "The Chemical MIME
Project", H. S. Rzepa, P. Murray-Rust and B. J. Whitaker,
Chem. Intl., 1997, 19, 17.
- The
Internet as a Computational Chemistry Tool", H. S. Rzepa,
Theochem, 1997, 398-399, 27-33
-
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]
1998 Publications.
- 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.
-
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.
- Elemental and Molecular Heritage: An Internet-based
Display, H. S. Rzepa,
Molecules, 1998, 4, 94.
- Internet-based Computational Chemistry Tools, H. S.
Rzepa, in Encyclopaedia of
Computational Chemistry, Wiley, 1998,1426.
- 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]
- 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.
-
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]
- Dubious
DNA, H. S. Rzepa, New Scientist, 1998, 58,
65.
- 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.
- The Internet
as a medium for Science Communication, H. S. Rzepa,
Science Communication, Open University Press,
1998.
- Reflecting the Sea Change, H. S. Rzepa, Chem.
Ind., 1998, 984. [0.4]
- W. Locke and H. S. Rzepa in Exploring
Materials, Science Museum, 1998, ISBN
1-900747-11-1.
-
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]
[1993|1994|1995|1996|1997|1998|1999|2000]|2001|2002|2003| 2004]
1999 Publications.
- 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]
- The Internet as a Computational Chemistry Tool, H. S.
Rzepa, J. Mol. Struct (Theochem), 1999,
463, 217.
- 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.
- 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.
- 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.
- 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.
-
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.
[1993|1994|1995|1996|1997|1998|1999|2000]|2001|2002|2003| 2004]
2000 Publications.
- Fluoridation of Heteroaromatic Iodonium Salts:
Experimental Evidence Supporting Theoretical Prediction of
the Selectivity of the Process, S.
Martín-Santamaría, 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, Henry 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 Henry S. Rzepa,
Internet J.
Chem., 2000, 3, 2000, 3, article 8.
- Huckel and
Mobius Aromaticity and Trimerous transition state behaviour
in the Pericyclic Reactions of [10], [14], [16] and [18]
Annulenes. Sonsoles MartÍn-SantamarÍa,
Balasundaram Lavan and Henry S. Rzepa, J. Chem.
Soc., Perkin Trans 2, 2000, 1415.
- Mobius
Aromatics arising from a C=C=C ring component.
MartÍn-SantamarÍa, and Henry S. Rzepa, ChemComm.,
2000, 1089.
- Double Aromaticity and Anti-aromaticity in
Small Carbon Rings. S. MartÍn-SantamarÍa
and H. S. Rzepa, ChemComm, 2000, 1503-1504.
- 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. MartÍn-SantamarÍa, M. A.
Carroll, Victor W. Pike H. S. Rzepa and D. A. Widdowson,
J. Chem. Soc., Perkin Transactions
2, 2000, 2158-2161.
- 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.
- Mobius and Huckel Molecular Orbitals
arising from C=C=C components in Annulene rings, S.
MartÍn-SantamarÍa and H S. Rzepa, J. Chem. Soc., Perkin Transactions
2, 2000, 2372-2377.
-
Twist localisation in Single, Double and
Triple Twisted Mobius cyclacenes, S.
MartÍn-SantamarÍa and H S. Rzepa, J. Chem. Soc., Perkin Transactions
2, 2000, 2378-2381.
[1993|1994|1995|1996|1997|1998|1999|2000]|2001|2002|2003| 2004]
2001 Publications.
- 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,
Henry S. Rzepa and Michael Wright, New
J. Chem., 2001, 618-634.
- 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.
- 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)
- 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)
- 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. Hernández Blanco, D. C.
Braddock, S. Martín-Santamaría, and H. S.
Rzepa,
Internet J. Chem.,, 2001, 4, article 10.
-
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.
[1993|1994|1995|1996|1997|1998|1999|2000]|2001|2002|2003| 2004]
2002 Publications.
- 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 Henry S. Rzepa,
ChemComm., 2002, 642-643.
- Scientific
publications in XML - towards a global knowledge base, P.
Murray-Rust and H. S. Rzepa,
Data Science, 2002, 1, 84-98.
- Mobius Aromatic Forms of 8-p
Electron Heteropines, W. L. Karney, C. J. Kastrup, S. P.
Oldfield and H. S. Rzepa,
J. Chem. Soc., Perkin Trans 2, 2002,
388-392.
- 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.
- STMML. A
Markup Language for Scientific, Technical and Medical
Publishing, P. Murray-Rust and H. S. Rzepa, Data
Science, 2002, 1, 1-65.
- 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.
- H. S. Rzepa and K. Taylor, "Mobius and Huckel Spiroaromatic
Systems",
J. Chem. Soc., Perkin Trans 2, 2002,
1499-1501.
- H. S. Rzepa and M. Williamson, "Chemstock: A Web-based
Chemical Inventory system built from OpenSource Software
Components", Internet J. Chem, 2002, article
6.
- 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.
-
[1993|1994|1995|1996|1997|1998|1999|2000]|2001|2002|2003| 2004]
2003 Publications.
- D. Hall and H. S. Rzepa, "Mobius bis and
tris-Spiroaromatic Systems", Org. Biomol. Chem., 2003,
1, 182-185.
- 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.
- 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.
- 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
- P. Murray-Rust and H. S. Rzepa, "Towards the Chemical Semantic Web. An
introduction to RSS ", Internet J. Chem., 2003,
6, article 4.
- P. Murray-Rust and H. S. Rzepa, "XML for scientific
publishing", OCLC Systems and Services, 2003,
19,
162-169.
-
[1993|1994|1995|1996|1997|1998|1999|2000]|2001|2002|2003| 2004]
2004 Publications.
- 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.
- 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.
- 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.
- 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.
- 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: http://dx.doi.org/10.1021/ja046734j
- 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.
- 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, 2004, in press.
- 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.
- 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.
- 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.
- 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., 2004,
December.
-
[1993|1994|1995|1996|1997|1998|1999|2000]|2001|2002|2003| 2004]
2005 Publications.
- 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.
-
P. Murray-Rust, H. S. Rzepa, J. J. P. Stewart and Y. Zhang,
"A global resource for computational chemistry", submitted.
- Gibson, Vernon C.; Marshall, Edward L.; Rzepa, Henry S.
"A computational study on the ring-opening polymerization of
lactide initiated by β-diketiminate metal alkoxides: The
origin of heterotactic stereocontrol", submitted.
- Si. J. Coles, N. E. Day, P. Murray-Rust, H. S. Rzepa and Y. Zhang,
"Enhancement of the Chemical Semantic Web through INChIfication", submitted.
- H. S. Rzepa, "Möbius aromaticity and delocalisation", submitted.
- 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", submitted.
- D. C. Braddock, A. Matsuno and H. S. Rzepa, "The
Cyclopropylmethylsilane Terminated Prins Reaction: Probing
the Stereoelectronic Control by Deuterium Isotope Effects and
in Multiple Cyclopropane Arrays"