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Henry Rzepa

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TOP 3
Henry S Rzepa
A computational evaluation of the evidence for the synthesis of 1,3-dimethylcyclobutadiene in the solid state and aqueous solution.
Sason Shaik; Henry S Rzepa; Roald Hoffmann
One molecule, two atoms, three views, four bonds?
Adinarayana Doddi; Roland A Fischer; Christian Gemel; Catharina Goedecke; Henry S Rzepa; Manuela Winter; Gernot Frenking
Low-valent Ge(2) and Ge(4) species trapped by N-heterocyclic gallylene.

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All Publications

2013: Henry S Rzepa
A computational evaluation of the evidence for the synthesis of 1,3-dimethylcyclobutadiene in the solid state and aqueous solution.
Chemistry (Weinheim an der Bergstrasse, Germany) 2013;19(15):4932-7.
2013: Sason Shaik; Henry S Rzepa; Roald Hoffmann
One molecule, two atoms, three views, four bonds?
Angewandte Chemie (International ed. in English) 2013;52(10):3020-33.
2013: Adinarayana Doddi; Roland A Fischer; Christian Gemel; Catharina Goedecke; Henry S Rzepa; Manuela Winter; Gernot Frenking
Low-valent Ge(2) and Ge(4) species trapped by N-heterocyclic gallylene.
Angewandte Chemie (International ed. in English) 2013;52(1):450-4.
2013: Henry S Rzepa
Chemical datuments as scientific enablers.
Journal of cheminformatics 2013;5(1):6.
2012: Kai Abersfelder; Peter R Haycock; Adam Russell; Henry S Rzepa; Andrew J P White; David Scheschkewitz
Contraction and expansion of the silicon scaffold of stable Si6R6 isomers.
Journal of the American Chemical Society 2012;134(38):16008-16.
2012: D Christopher Braddock; Dieter Lenoir; Edward Moore; Debjani Roy; Henry S Rzepa; Judy I-Chia Wu; Paul von Ragué Schleyer
Verification of stereospecific dyotropic racemisation of enantiopure D and L-1,2-dibromo-1,2-diphenylethane in non-polar media.
Chemical communications (Cambridge, England) 2012;48(71):8943-5.
2012: Jannine L Arbour; Elena M Barreiro; Julia Contreras-García; Luis A Adrio; Henry S Rzepa; King Kuok Mimi Hii
Silver-catalysed enantioselective addition of O-H and N-H bonds to allenes: a new model for stereoselectivity based on noncovalent interactions.
Chemistry (Weinheim an der Bergstrasse, Germany) 2012;18(36):11317-24.
2012: Kinga Leszczyńska; Moumita Majumdar; Beate Neumann; Henry S Rzepa; Kai Abersfelder; Peter Jutzi; Hans-Georg Stammler; David Scheschkewitz
The Cp*Si+ cation as a stoichiometric source of silicon.
Chemical communications (Cambridge, England) 2012;48(63):7820-2.
2012: Sason Shaik; Peifeng Su; Wei Wu; David Danovich; Henry S Rzepa; Philippe C Hiberty
Quadruple bonding in C2 and analogous eight-valence electron species.
Nature chemistry 2012;4(3):195-200.
2012: Peter Murray-Rust; Henry S Rzepa
Semantic physical science.
Journal of cheminformatics 2012;4(1):14.
2011: Fanny Cherblanc; Ewoud De Gussem; Laura Alcazar-Fuoli; Elaine Bignell; Robert Brown; Patrick Bultinck; Nadine Chapman-Rothe; Yanan He; Wouter A Herrebout; Ya-Pei Lo; Henry S Rzepa; Matthew J Fuchter
On the determination of the stereochemistry of semisynthetic natural product analogues using chiroptical spectroscopy: desulfurization of epidithiodioxopiperazine fungal metabolites.
Chemistry (Weinheim an der Bergstrasse, Germany) 2011;17(42):11868-75.
2011: Kai Abersfelder; Raphael J F Berger; Henry S Rzepa; Andrew J P White; David Scheschkewitz
A stable derivative of the global minimum on the Si6H6 potential energy surface.
Angewandte Chemie (International ed. in English) 2011;50(34):7936-9.
2011: Matthew R Crittall; Henry S Rzepa; David R Carbery
Design, synthesis, and evaluation of a helicenoidal DMAP Lewis base catalyst.
Organic letters 2011;13(5):1250-3.
2011: Henry S Rzepa
Can 1,3-dimethylcyclobutadiene and carbon dioxide co-exist inside a supramolecular cavity?
Chemical communications (Cambridge, England) 2011;47(6):1851-3.
2011: Henry S Rzepa
The past, present and future of Scientific discourse.
Journal of cheminformatics 2011;3(1):46.
2011: Peter Murray-Rust; Henry S Rzepa
CML: Evolution and design.
Journal of cheminformatics 2011;3(1):44.
2010: Raphael J F Berger; Henry S Rzepa; David Scheschkewitz
Ring currents in the dismutational aromatic Si6R6.
Angewandte Chemie (International ed. in English) 2010;49(51):10006-9.
2010: Pablo Rivera-Fuentes; José Lorenzo Alonso-Gómez; Ana G Petrovic; Paul Seiler; Fabrizio Santoro; Nobuyuki Harada; Nina Berova; Henry S Rzepa; François Diederich
Enantiomerically pure alleno-acetylenic macrocycles: synthesis, solid-state structures, chiroptical properties, and electron localization function analysis.
Chemistry (Weinheim an der Bergstrasse, Germany) 2010;16(32):9796-807.
2010: Jing Kong; Paul v R Schleyer; Henry S Rzepa
Successful computational modeling of isobornyl chloride ion-pair mechanisms.
The Journal of organic chemistry 2010;75(15):5164-9.
2010: Alexander M R Smith; Henry S Rzepa; Andrew J P White; Denis Billen; King Kuok Mimi Hii
Delineating origins of stereocontrol in asymmetric Pd-catalyzed alpha-hydroxylation of 1,3-ketoesters.
The Journal of organic chemistry 2010;75(9):3085-96.
2010: Alan C Spivey; Luca Laraia; Andrew R Bayly; Henry S Rzepa; Andrew J P White
Stereoselective synthesis of cis- and trans-2,3-disubstituted tetrahydrofurans via oxonium-prins cyclization: access to the cordigol ring system.
Organic letters 2010;12(5):900-3.
2010: Jim Downing; Matt J Harvey; Peter B Morgan; Peter Murray-Rust; Henry S Rzepa; Diana C Stewart; Alan P Tonge; Joe A Townsend
SPECTRa-T: machine-based data extraction and semantic searching of chemistry e-theses.
Journal of chemical information and modeling 2010;50(2):251-61.
2010: Kai Abersfelder; Andrew J P White; Henry S Rzepa; David Scheschkewitz
A tricyclic aromatic isomer of hexasilabenzene.
Science (New York, N.Y.) 2010;327(5965):564-6.
2009: Jannine L Arbour; Henry S Rzepa; Andrew J P White; King Kuok Mimi Hii
Unusual regiodivergence in metal-catalysed intramolecular cyclisation of gamma-allenols.
Chemical communications (Cambridge, England) 2009;(46):7125-7.
2009: Henry S Rzepa
The distortivity of pi-electrons in conjugated boron rings.
Physical chemistry chemical physics : PCCP 2009;11(43):10042-6.
2009: Chaitanya S Wannere; Henry S Rzepa; B Christopher Rinderspacher; Ankan Paul; Charlotte S M Allan; Henry F Schaefer; Paul v R Schleyer
The geometry and electronic topology of higher-order charged Möbius annulenes.
The journal of physical chemistry. A 2009;113(43):11619-29.
2009: Henry S Rzepa
The importance of being bonded.
Nature chemistry 2009;1(7):510-2.
2009: Henry S Rzepa
The chiro-optical properties of a lemniscular octaphyrin.
Organic letters 2009;11(14):3088-91.
2009: Henry S Rzepa
Wormholes in chemical space connecting torus knot and torus link pi-electron density topologies.
Physical chemistry chemical physics : PCCP 2009;11(9):1340-5.
2008: Charlotte S M Allan; Henry S Rzepa
A computational investigation of the structure of polythiocyanogen.
Dalton transactions (Cambridge, England : 2003) 2008;(48):6925-32.
2008: Nico Adams; Jerry Winter; Peter Murray-Rust; Henry S Rzepa
Chemical Markup, XML and the World-Wide Web. 8. Polymer Markup Language.
Journal of chemical information and modeling 2008;48(11):2118-28.
2008: Henry S Rzepa
Linking number analysis of a pentadecanuclear metallamacrocycle: a Möbius-Craig system revealed.
Inorganic chemistry 2008;47(19):8932-4.
2008: Charlotte S M Allan; Henry S Rzepa
Chiral aromaticities. AIM and ELF critical point and NICS magnetic analyses of Mobius-type aromaticity and homoaromaticity in lemniscular annulenes and hexaphyrins.
The Journal of organic chemistry 2008;73(17):6615-22.
2008: Jim Downing; Peter Murray-Rust; Alan P Tonge; Peter Morgan; Henry S Rzepa; Fiona Cotterill; Nick Day; Matt J Harvey
SPECTRa: the deposition and validation of primary chemistry research data in digital repositories.
Journal of chemical information and modeling 2008;48(8):1571-81.
2008: Shay Rappaport; Henry S Rzepa
Intrinsically chiral aromaticity. Rules incorporating linking number, twist, and writhe for higher-twist Möbius annulenes.
Journal of the American Chemical Society 2008;130(24):7613-9.
2008: D Christopher Braddock; Henry S Rzepa
Structural reassignment of obtusallenes V, VI, and VII by GIAO-based density functional prediction.
Journal of natural products 2008;71(4):728-30.
2008: Henry S Rzepa
Lemniscular hexaphyrins as examples of aromatic and antiaromatic double-twist Möbius molecules.
Organic letters 2008;10(5):949-52.
2008: Micaela M Sousa; Maria J Melo; A Jorge Parola; Peter J T Morris; Henry S Rzepa; J Sérgio Seixas de Melo
A study in mauve: unveiling Perkin's dye in historic samples.
Chemistry (Weinheim an der Bergstrasse, Germany) 2008;14(28):8507-13.
2007: Stefan Kuhn; Tobias Helmus; Robert J Lancashire; Peter Murray-Rust; Henry S Rzepa; Christoph Steinbeck; Egon L Willighagen
Chemical Markup, XML, and the World Wide Web. 7. CMLSpect, an XML vocabulary for spectral data.
Journal of chemical information and modeling 2007;47(6):2015-34.
2007: Henry S Rzepa; Marion E Cass
In search of the Bailar and Rây-Dutt twist mechanisms that racemize chiral trischelates: a computational study of Sc(III), Ti(IV), Co(III), Zn(II), Ga(III), and Ge(IV) complexes of a ligand analogue of acetylacetonate.
Inorganic chemistry 2007;46(19):8024-31.
2006: A Sofia P Cardoso; M Manuel B Marques; Natarajan Srinivasan; Sundaresan Prabhakar; Ana M Lobo; Henry S Rzepa
Studies in sigmatropic rearrangements of N-prenylindole derivatives--a formal enantiomerically pure synthesis of tryprostatin B.
Organic & biomolecular chemistry 2006;4(21):3966-72.
2006: Omer Casher; Henry S Rzepa
SemanticEye: a semantic web application to rationalize and enhance chemical electronic publishing.
Journal of chemical information and modeling 2006;46(6):2396-411.
2006: Andrew P Dove; Vernon C Gibson; Edward L Marshall; Henry S Rzepa; Andrew J P White; David J Williams
Synthetic, structural, mechanistic, and computational studies on single-site beta-diketiminate tin(II) initiators for the polymerization of rac-lactide.
Journal of the American Chemical Society 2006;128(30):9834-43.
2006: Henry S Rzepa; Marion E Cass
A computational study of the nondissociative mechanisms that interchange apical and equatorial atoms in square pyramidal molecules.
Inorganic chemistry 2006;45(10):3958-63.
2006: Rajarshi Guha; Michael T Howard; Geoffrey R Hutchison; Peter Murray-Rust; Henry S Rzepa; Christoph Steinbeck; Jörg Wegner; Egon L Willighagen
The Blue Obelisk-interoperability in chemical informatics.
Journal of chemical information and modeling 2006;46(3):991-8.
2006: Henry S Rzepa; Andrew Wheat; Mark J Williamson
ChemSem: an extensible and scalable RSS-based seminar alerting system for scientific collaboration.
Journal of chemical information and modeling 2006;46(3):985-90.
2006: Patrick W Fowler; Henry S Rzepa
Aromaticity rules for cycles with arbitrary numbers of half-twists.
Physical chemistry chemical physics : PCCP 2006;8(15):1775-7.
2006: Michael P Shaver; Laura E N Allan; Henry S Rzepa; Vernon C Gibson
Correlation of metal spin state with catalytic reactivity: polymerizations mediated by alpha-diimine-iron complexes.
Angewandte Chemie (International ed. in English) 2006;45(8):1241-4.
2006: David O'Hagan; Henry S Rzepa; Martin Schüler; Alexandra 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.
Beilstein journal of organic chemistry 2006;2():19.
2006: Gemma L Holliday; Peter Murray-Rust; Henry S Rzepa
Chemical markup, XML, and the world wide web. 6. CMLReact, an XML vocabulary for chemical reactions.
Journal of chemical information and modeling 2006;46(1):145-57.
2005: Henry S Rzepa
Double-twist Möbius aromaticity in a 4n+ 2 electron electrocyclic reaction.
Chemical communications (Cambridge, England) 2005;(41):5220-2.
2005: Peter Murray-Rust; Henry S Rzepa; James Stewart; Yong Zhang
A global resource for computational chemistry.
Journal of molecular modeling 2005;11(6):532-41.
2005: Henry S Rzepa
A double-twist Möbius-aromatic conformation of [14]annulene.
Organic letters 2005;7(21):4637-9.
2005: Henry S Rzepa
Möbius aromaticity and delocalization.
Chemical reviews 2005;105(10):3697-715.
2005: Alexandru T Balaban; Paul von Ragué Schleyer; Henry S Rzepa
Crocker, not Armit and Robinson, begat the six aromatic electrons.
Chemical reviews 2005;105(10):3436-47.
2005: Simon J Coles; Nicholas E Day; Peter Murray-Rust; Henry S Rzepa; Yong Zhang
Enhancement of the chemical semantic web through the use of InChI identifiers.
Organic & biomolecular chemistry 2005;3(10):1832-4.
2005: Edward L Marshall; Vernon C Gibson; Henry S Rzepa
A computational analysis of the ring-opening polymerization of rac-lactide initiated by single-site beta-diketiminate metal complexes: defining the mechanistic pathway and the origin of stereocontrol.
Journal of the American Chemical Society 2005;127(16):6048-51.
2005: Peter Murray-Rust; John Mitchell; Henry S Rzepa
Communication and re-use of chemical information in bioscience.
BMC bioinformatics 2005;6():180.
2005: Peter Murray-Rust; John Mitchell; Henry S Rzepa
Chemistry in bioinformatics.
BMC bioinformatics 2005;6():141.
2004: Peter Murray-Rust; Henry S Rzepa; Simon M Tyrrell; Yong Zhang
Representation and use of chemistry in the global electronic age.
Organic & biomolecular chemistry 2004;2(22):3192-203.
2004: James R Hutchison; Henry S Rzepa
Foliacenes: ab initio modeling of metallocomplexes exhibiting a unique form of 16-electron, metal-induced aromaticity.
Journal of the American Chemical Society 2004;126(45):14865-70.
2004: Peter Murray-Rust; Henry S Rzepa; Mark J Williamson; Egon L Willighagen
Chemical markup, XML, and the World Wide Web. 5. Applications of chemical metadata in RSS aggregators.
Journal of chemical information and computer sciences 2004;44(2):462-9.
2003: Georgios V Gkoutos; Henry S Rzepa; Richard M Clark; Osei Adjei; Harpal Johal
Chemical machine vision: automated extraction of chemical metadata from raster images.
Journal of chemical information and computer sciences 2003;43(5):1342-55.
2003: Peter Murray-Rust; Henry S Rzepa
Chemical markup, XML, and the World Wide Web. 4. CML schema.
Journal of chemical information and computer sciences 2003;43(3):757-72.
2003: David Hall; Henry S Rzepa
Möbius bis and tris-spiroaromatic systems.
Organic & biomolecular chemistry 2003;1(1):182-5.
2002: Henry S Rzepa
Chemistry preprints.
Journal of chemical information and computer sciences 2002;42(3):767.
2002: Sonsoles Martín-Santamaría; Raúl Corzo-Suárez; Carmen Avendaño; Modesta Espada; Federico Gago; Santiago García-Granda; Henry S Rzepa
Diastereoselective reactions in glycine templates containing an ent-ardeemin fragment.
The Journal of organic chemistry 2002;67(7):2013-8.
2002: Christian J Kastrup; Steven P Oldfield; Henry S Rzepa
The aromaticity and Möbius characteristics of carbeno[8]heteroannulenes and triplet state annulenes.
Chemical communications (Cambridge, England) 2002;(6):642-3.
2001: Georgios V Gkoutos; Peter Murray-Rust; Henry S Rzepa; M Wright
Chemical markup, XML and the World-Wide Web. 3. Toward a signed semantic chemical web of trust.
Journal of chemical information and computer sciences 2001;41(5):1124-30.
2001: Peter Murray-Rust; Henry S Rzepa
Chemical markup, XML and the World-Wide Web. 2. Information objects and the CMLDOM.
Journal of chemical information and computer sciences 2001;41(5):1113-23.
2001: Georgios V Gkoutos; P R Kenway; Henry S Rzepa
JChemTidy: a tool for converting chemical Web document collections to an XHTML representation.
Journal of chemical information and computer sciences 2001;41(2):253-8.