Publications
462 results found
Pinto LFV, Gloria PMC, Gomes MJS, et al., 2009, A dramatic effect of double bond configuration in <i>N</i>-oxy-3-aza Cope rearrangements-a simple synthesis of functionalised allenes, TETRAHEDRON LETTERS, Vol: 50, Pages: 3446-3449, ISSN: 0040-4039
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- Citations: 4
Rzepa HS, Bearpark MJ, Armstrong A, et al., 2009, Activating computational chemistry via an online presence, Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727
Rzepa HS, 2009, Lemniscular phyrins as calibrants of electron correlation fidelity in hybrid DFT methods, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol: 237, ISSN: 0065-7727
Thomas N, Bradley JT, Knottenbelt WJ, 2009, Proceedings of PASM 2008, 3rd International Workshop on the Practical Application of Stochastic Modelling, Publisher: Elsevier
This issue contains papers that were originally presented at the Third International Workshop on the Practical Application of Stochastic Modelling (PASM), held at the Universitat de les Illes Balears, Palma de Mallorca, in September 2008. The workshop was collocated with the 5th European Performance Engineering Workshop.\r\n\r\n PASM follows in a long tradition of the application of stochastic modelling to real-world problems. Such models have led to significant advances in modelling theory, as well as insights into the specific problem areas concerned. Coming from a computer science background, PASM is particularly concerned with applications of specification and analysis techniques and tools developed for computer science, as well as computing and communications applications. In particular, the aim of PASM is to give a forum for which applies current well-developed formalisms (stochastic Petri nets, stochastic process algebras, layered queueing networks, etc) to real-world case-studies.\r\n
Rzepa HS, 2009, Wormholes in chemical space connecting torus knot and torus link π-electron density topologies, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 11, Pages: 1340-1345, ISSN: 1463-9076
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- Citations: 6
Arbour JL, Rzepa HS, White AJP, et al., 2009, Unusual regiodivergence in metal-catalysed intramolecular cyclisation of γ-allenols, CHEMICAL COMMUNICATIONS, Pages: 7125-7127, ISSN: 1359-7345
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- Citations: 31
Rzepa HS, 2009, The distortivity of π-electrons in conjugated boron rings, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 11, Pages: 10042-10046, ISSN: 1463-9076
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- Citations: 2
Adams N, Winter J, Murray-Rust P, et al., 2008, Chemical Markup, XML and the World-Wide Web. 8. Polymer Markup Language, JOURNAL OF CHEMICAL INFORMATION AND MODELING, Vol: 48, Pages: 2118-2128, ISSN: 1549-9596
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- Citations: 19
Allan CSM, Rzepa HS, 2008, Chiral Aromaticities. A Topological Exploration of Mobius Homoaromaticity, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol: 4, Pages: 1841-1848, ISSN: 1549-9618
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- Citations: 17
Rzepa HS, 2008, Linking number analysis of a pentadecanuclear metallamacrocycle: A Mobius-Craig system revealed, INORGANIC CHEMISTRY, Vol: 47, Pages: 8932-8934, ISSN: 0020-1669
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- Citations: 19
Allan CSM, Rzepa HS, 2008, Chiral aromaticities. AIM and ELF critical point and NICS magnetic analyses of Mobius-type aromaticity and homoaromaticity in lemniscular annulenes and hexaphyrins, JOURNAL OF ORGANIC CHEMISTRY, Vol: 73, Pages: 6615-6622, ISSN: 0022-3263
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- Citations: 32
Ferreira LM, Marques MMB, Gloria PMC, et al., 2008, Reaction of aromatic nitroso compounds with chemical models of 'thiamine active aldehyde', TETRAHEDRON, Vol: 64, Pages: 7759-7770, ISSN: 0040-4020
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- Citations: 8
Downing J, Murray-Rust P, Tonge AP, et al., 2008, SPECTRa: The deposition and validation of primary chemistry research data in digital repositories, JOURNAL OF CHEMICAL INFORMATION AND MODELING, Vol: 48, Pages: 1571-1581, ISSN: 1549-9596
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- Citations: 40
Rappaport SM, Rzepa HS, 2008, Intrinsically chiral aromaticity. Rules incorporating linking number, twist, and writhe for higher-twist Mobius annulenes, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 130, Pages: 7613-7619, ISSN: 0002-7863
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- Citations: 82
Cass ME, Rzepa HS, 2008, 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, JOURNAL OF CHEMICAL EDUCATION, Vol: 85, Pages: 750-751, ISSN: 0021-9584
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- Citations: 3
Casher O, Rzepa HS, 2008, CINF 46-Using SemanticEye and FOAF to add value to the scientific collaboration process, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol: 235, ISSN: 0065-7727
Cass ME, Rzepa HS, 2008, INOR 395-A computational study on ligand-imposed preferences for the Bailar vs. Ray-Dutt twists in GaL<sub>3</sub> complexes, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol: 235, ISSN: 0065-7727
Rzepa HS, Willighagen EL, 2008, CHED 760-FOAF (Friend-of-a-friend): RDF-metadata enhanced social networking in chemistry, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol: 235, ISSN: 0065-7727
Braddock DC, Rzepa HS, 2008, Structural reassignment of obtusallenes V, VI, and VII by GIAO-based density functional prediction, JOURNAL OF NATURAL PRODUCTS, Vol: 71, Pages: 728-730, ISSN: 0163-3864
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- Citations: 52
Rzepa HS, 2008, Lemniscular hexaphyrins as examples of aromatic and antiaromatic double-twist Mobius molecules, ORGANIC LETTERS, Vol: 10, Pages: 949-952, ISSN: 1523-7060
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- Citations: 51
Allan CSM, Rzepa HS, 2008, A computational investigation of the structure of polythiocyanogen, DALTON TRANSACTIONS, Pages: 6925-6932, ISSN: 1477-9226
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- Citations: 5
Sousa MM, Melo MJ, Parola AJ, et al., 2008, A Study in Mauve: Unveiling Perkin's Dye in Historic Samples, CHEMISTRY-A EUROPEAN JOURNAL, Vol: 14, Pages: 8507-8513, ISSN: 0947-6539
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- Citations: 58
De S, Drew MGB, Rzepa HS, et al., 2008, Linking number analysis of a self-assembled lemniscular Mobius-metallamacrocycle, NEW JOURNAL OF CHEMISTRY, Vol: 32, Pages: 1831-1834, ISSN: 1144-0546
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- Citations: 14
Kuhn S, Helmus T, Lancashire RJ, et al., 2007, Chemical markup, XML, and the world wide web. 7. CMLSpect, an XML vocabulary for spectral data, JOURNAL OF CHEMICAL INFORMATION AND MODELING, Vol: 47, Pages: 2015-2034, ISSN: 1549-9596
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- Citations: 21
Rzepa HS, 2007, Chapter 7 Achieving a Holistic Web in the Chemistry Curriculum, ISBN: 9780444530882
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- Citations: 1
Rzepa HS, Cass ME, 2007, In search of the bailar and ray-dutt twist mechanisms that racemize chiral trischelates:: A computational study of Sc<SUP>III</SUP>, T<SUP>III</SUP>, Co<SUP>III</SUP>, Zn<SUP>II</SUP>, Ga<SUP>III</SUP>, and Ge<SUP>IV</SUP> complexes of a ligand analogue of acetylacetonate, INORGANIC CHEMISTRY, Vol: 46, Pages: 8024-8031, ISSN: 0020-1669
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- Citations: 29
Rzepa HS, 2007, The aromaticity of pericyclic reaction transition states, JOURNAL OF CHEMICAL EDUCATION, Vol: 84, Pages: 1535-1540, ISSN: 0021-9584
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- Citations: 17
Rzepa HS, Cass ME, 2007, Wikipedia: A holistic model for the communal creation of chemical course content, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol: 233, Pages: 432-432, ISSN: 0065-7727
Helmus T, Kuhn S, Murray-Rust P, et al., 2007, Open software and open standards may help cease the fire, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol: 233, ISSN: 0065-7727
Rzepa HS, 2007, Semantic wiki as a model for an intelligent chemistry journal, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol: 233, ISSN: 0065-7727
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