Peter Murray-Rust

Peter Murray-Rust's AcademicInfluence.com Rankings

Peter Murray-Rust

Chemistry

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Chemistry

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According to Wikipedia, Peter Murray-Rust is a chemist currently working at the University of Cambridge. As well as his work in chemistry, Murray-Rust is also known for his support of open access and open data. Education He was educated at Bootham School, a private school in York, and at Balliol College, Oxford. After obtaining a Doctor of Philosophy with a thesis entitled A structural investigation of some compounds showing charge-transfer properties, he became lecturer in chemistry at the University of Stirling and was first warden of Andrew Stewart Hall of Residence. In 1982, he moved to Glaxo Group Research at Greenford to head Molecular Graphics, Computational Chemistry and later protein structure determination. He was Professor of Pharmacy in the University of Nottingham from 1996 to 2000, setting up the Virtual School of Molecular Sciences. He is now Reader Emeritus in Molecular Informatics at the University of Cambridge and Senior Research Fellow Emeritus at Churchill College, Cambridge.

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Peter Murray-Rust's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

BioPAX – A community standard for pathway data sharing (2010) (594)
Angular preferences of intermolecular forces around halogen centers: preferred directions of approach of electrophiles and nucleophiles around carbon-halogen bond (1986) (443)
The Blue Obelisk—Interoperability in Chemical Informatics (2006) (387)
Intermolecular interactions of the carbon-fluorine bond: the crystallographic environment of fluorinated carboxylic acids and related structures (1983) (253)
Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles (1999) (228)
Directional hydrogen bonding to sp2- and sp3-hybridized oxygen atoms and its relevance to ligand-macromolecule interactions (1984) (224)
OSCAR4: a flexible architecture for chemical text-mining (2011) (196)
Chemical Markup, XML, and the World Wide Web. 4. CML Schema (2003) (190)
Chemical Name to Structure: OPSIN, an Open Source Solution (2011) (150)
Computer retrieval and analysis of molecular geometry. 4. Intermolecular interactions (1979) (137)
ChemicalTagger: A tool for semantic text-mining in chemistry (2011) (134)
Geometrical substituent parameters for benzene derivatives: inductive and resonance effects☆ (1979) (133)
Bioclipse: an open source workbench for chemo- and bioinformatics (2007) (131)
High-Throughput Identification of Chemistry in Life Science Texts (2006) (116)
Corrigendum: The BioPAX community standard for pathway data sharing (2010) (114)
Chemical Markup, XML and the World-Wide Web. 2. Information Objects and the CMLDOM (2001) (108)
Development of chemical markup language (CML) as a system for handling complex chemical content (2001) (92)
Open Data in Science (2008) (88)
Enhancement of the chemical semantic web through the use of InChI identifiers. (2005) (86)
Online tool to guide decisions for BRCA1/2 mutation carriers. (2012) (84)
Minimum information about a bioactive entity (MIABE) (2011) (84)
Chemical reaction paths. V. SN1 reaction of tetrahedral molecules (1975) (74)
MACiE (Mechanism, Annotation and Classification in Enzymes): novel tools for searching catalytic mechanisms (2006) (71)
Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on (2011) (70)
Structure and stability of carboxylate complexes. Part I. The crystal and molecular structures of copper(II) glycollate, DL-lactate, 2-hydroxy-2-methylpropionate, methoxyacetate, and phenoxyacetate (1968) (65)
Chemical Markup, XML, and the World Wide Web. 6. CMLReact, an XML Vocabulary for Chemical Reactions (2006) (64)
Molecular geometry of substituted benzene derivatives. IV. Analysis of variance in monosubstituted benzene rings (1983) (61)
Chemistry for everyone (2008) (57)
Computer retrieval and analysis of molecular geometry. III. Geometry of the β-1'-aminofuranoside fragment (1978) (56)
Chemical markup language (1997) (53)
Conformational variability of corrins: some methods of analysis (1987) (50)
Iodine⋯X(O, N, S) intermolecular contacts: models of thyroid hormoneprotein binding interactions using information from the cambridge crystallographic data files (1984) (50)
Chemical Markup, XML, and the World Wide Web. 5. Applications of Chemical Metadata in RSS Aggregators (2004) (49)
MACiE: a database of enzyme reaction mechanisms (2005) (47)
SPECTRa: The Deposition and Validation of Primary Chemistry Research Data in Digital Repositories (2008) (47)
The Next Big Thing: From Hypermedia to Datuments (2006) (45)
Description of molecular distortions in terms of symmetry coordinates (1979) (44)
Chemical Markup, XML, and the World-Wide Web. 3. Toward a Signed Semantic Chemical Web of Trust (2001) (42)
The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age (2011) (42)
The solution structure of echistatin: evidence for disulphide bond rearrangement in homologous snake toxins. (1992) (41)
Nuclear magnetic resonance studies of the snake toxin echistatin. 1H resonance assignments and secondary structure. (1991) (41)
The BioPAX community standard for pathway data sharing (Nature Biotechnology (2010) 28, (935-942)) (2012) (41)
X-ray crystallographic studies of a series of penicillin-derived asymmetric inhibitors of HIV-1 protease. (1994) (40)
Chemical Markup, XML, and the World Wide Web, 7. CMLSpect, an XML Vocabulary for Spectral Data (2007) (40)
Computer analysis of molecular geometry: Part VI: Classification of differences in conformation (1985) (37)
Representation and use of chemistry in the global electronic age. (2004) (37)
Using Workflows to Explore and Optimise Named Entity Recognition for Chemistry (2011) (36)
Mining chemical information from open patents (2011) (35)
CML: Evolution and design (2011) (34)
The structure and physiological activity of bonellin - a unique chlorin derived from Bonellia viridis (1979) (33)
Nitrato(1,4,7,10-tetraazacyclododecane)copper(II) nitrate (1979) (31)
ChemAxiom – An Ontological Framework for Chemistry in Science (2009) (31)
Protein engineering and design. (1989) (31)
The semantics of Chemical Markup Language (CML): dictionaries and conventions (2011) (29)
Chemical Markup, XML and the World-Wide Web. 8. Polymer Markup Language (2008) (28)
Distortions of MX4 molecules from Td symmetry. I. Kernel, co-kernel and averaged configurations (1978) (28)
Rhodium(II)-catalysed addition of dimethyl diazomalonate to thiophen: a simple synthesis of thiophenium bismethoxycarbonylmethylides and crystal and molecular structure of the unsubstituted methylide (1978) (28)
The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem (2012) (26)
The Application of Chemical Multipurpose Internet Mail Extensions (Chemical MIME) Internet Standards to Electronic Mail and World Wide Web Information Exchange (1998) (26)
Chemical documents: machine understanding and automated information extraction. (2004) (26)
Vetispirane sesquiterpene glucosides from flue-cured virginia tobacco: structure, absolute stereochemistry, and synthesis. X-Ray structure of the p-bromobenzenesulphonate of one of the derived aglycones (1977) (26)
STMML. A markup language for scientific, technical and medical publishing (2002) (26)
A series of penicillin-derived C2-symmetric inhibitors of HIV-1 proteinase: structural and modeling studies. (1993) (25)
An Architecture for Language Processing for Scientific Texts (2006) (24)
Analysis of the atomic environment of quaternary ammonium groups in crystal structures, using computerized data retrieval and interactive graphics: modeling acetylcholine-receptor interactions (1982) (24)
Crystal and molecular structures of the N,N′-dimethyl-4,4′-bipyridylium (paraquat) salts with the chlorometallate anions CoCl42–, [CuCl2]nn– and PdCl42– (1969) (24)
A redetermination of the structure of tetramethylammonium tetrachlorocuprate(II) (1975) (23)
An X-ray structural and thermodynamic investigation of the blue and red forms of (C-meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetra-azacyclotetradecane)copper(II) perchlorate (1979) (23)
A universal approach to web-based chemistry using XML and CML (2000) (23)
Bis(3,5‐dimethyl‐1,2‐dithiolium) tetrachlorocobaltate(II) (1977) (22)
The structure of bonellin and its derivatives. Unique physiologically active chlorins from the marine echurian Bonellia viridis (1980) (22)
Distortions of MX4 molecules from Td symmetry. II. Analysis of PO4, SO4 and AlCl4 species (1978) (21)
Scientific publications in XML - towards a global knowledge base (2002) (21)
Computer retrieval and analysis of molecular geometry. II. Variance and its interpretation (1978) (21)
Engineering Polymer Informatics: Towards The Computer-Aided Design of Polymers (2008) (20)
Hyperactive molecules and the World-Wide-Web information system (1995) (20)
The World-Wide Web as a chemical information tool (1997) (19)
The structures of anhydrobonellin and bonellin, the physiologically active pigment from the marine echiuroid (1978) (19)
Mapping the atomic environment of functional groups: turning 3D scatter plots into pseudo-density contours (1984) (19)
Computer retrieval and analysis of molecular geometry. I. General principles and methods (1978) (18)
1,2-oxazine chemistry—II : The crystal and molecular structure of N-(p-carboxybenzyl)-tetrahydro-1,2-oxazine (1974) (18)
Journal publishing and author self-archiving: peaceful co-existence and fruitful collaboration (2005) (17)
Towards data integration for computational chemistry (2005) (17)
Environment from the molecular level: an escience testbed project (2003) (17)
Chemistry in Bioinformatics (2005) (16)
Communication and re-use of chemical information in bioscience (2005) (16)
A global resource for computational chemistry (2005) (16)
Experimental data checker: better information for organic chemists. (2004) (15)
A new publishing paradigm: STM articles as part of the semantic web (2001) (15)
Application and uses of CML within the eMinerals project (2006) (15)
A tale of two 'opens': intersections between Free and Open Source Software and Open Scholarship (2020) (15)
A roadmap to ISO 14971 implementation (2015) (15)
JUMBO - An XML infrastructure for eScience (2008) (14)
Crystal and molecular structure of 1,3,6,8-tetra-azatricyclo[4.4.1.13,8]-dodecane, the 2:1 condensation product of formaldehyde and 1,2-diaminoethane, and the conformation of this system (1974) (14)
Changing computational research. The challenges ahead (2012) (14)
An expeditious synthesis of 4-alkoxycarbonyl-5-hydroxy-1,2,3-triazoles: the crystal and molecular structure of the 2-thienylammonium salt of 5-hydroxy-4-methoxycarbonyl-1-(2-thienyl)-1,2,3-triazole (1984) (14)
The Stability and Conformation of the 1,3,6,8-Tetraazatricyclo[4.4.1.13,8]dodecane System: the Structure of the Condensation Product of 1,2-Diaminocyclohexane and Formaldehyde (1975) (13)
Usable grid infrastructures: practical experiences from the eMinerals project (2007) (12)
Bioinformatics and drug discovery. (1994) (12)
CML tools and information flow in atomic scale simulations (2005) (12)
Introduction of pharmacophoric groups into polycyclic systems. Part 3. Amine derivatives of adamantane and diaza-adamantane (1985) (11)
Chemical Markup Language: A Simple Introduction to Structured Documents (1997) (11)
CMLLite: a design philosophy for CML (2011) (11)
Open Content Mining (2012) (10)
The geometry of the thioester group and its implications for the chemistry of acyl coenzyme A. (1983) (10)
CrystalEye: automated aggregation, semantification and dissemination of the world's open crystallographic data (2012) (10)
A biogenetically significant cyclization of humulene-4,5-epoxide (1979) (10)
Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within the eMinerals escience project (2006) (10)
Survey of major tools and technologies for grid-enabled portal development. (2006) (10)
First-principles thermochemistry for gas phase species in an industrial rutile chlorinator. (2010) (9)
Crystal structure of tristrimethylammonium catena-tri-µ-chlorocuprate(1 –) tetrachlorocuprate(2 –) (1973) (9)
Determination of the major solution conformation of tyrocidine A, using molecular mechanics energy minimization and NMR‐derived distance and torsion angle constraints (1988) (9)
N,N'-Dimethyl-4,4'-bipyridylium (paraquat) hexachlorodicuprate(II) (1975) (9)
The eMinerals project: developing the concept of the virtual organisation to support collaborative work on molecular-scale environmental simulations (2005) (9)
Conversion of clavulanic acid into thiadeoxa nuclear analogues (1980) (9)
Introduction of Pharmacophoric Groups into Polycyclic Systems. (1986) (8)
A novel thermal rearrangement of the 2-thiabicyclo[3,1,0]hex-3-ene system. The crystal and molecular structure of ethyl-2,4-dichloro-5-hydroxy-6-methylbenzoate (1981) (8)
Chiral conversion of 6-aminopenicillanic acid into an antibacterial pen-2-em-3-carboxylic acid derivative: absolute structure from X-ray analysis (1979) (8)
Computer analysis of molecular geometry, part VII: the identification of chemical fragments in the cambridge structural data file (1985) (8)
The crystal structure of [Co(NH3)6]4Cu5Cl17: a twinned cubic crystal (1973) (8)
Crystal and molecular structure of 2-(4-bromophenyl)-r-2,4,4,c-6-tetramethyl-1,3-dioxan (1972) (8)
Ami - The chemist's amanuensis (2011) (8)
Anatomy of a grid-enabled molecular simulation study: the compressibility of amorphous silica (2006) (8)
Substituent effects and the in-plane distortion of aromatic rings: a group-theoretical approach (1982) (8)
Open Bibliography for Science, Technology, and Medicine (2011) (7)
Cyclization of γδ-unsaturated sulphenic acids to give thietan 1-oxide derivatives. Crystal structure of rel-(1R,2S,3R,4R)-3-hexyl-2-hydroxymethyl-4-methylthietan 1-oxide (1982) (7)
The Social, Political and Legal Aspects of Text and Data Mining (TDM) (2014) (7)
The globalization of crystallographic knowledge. (1998) (7)
Model structures and action of interleukin 1 and its antagonist. (1993) (7)
SPECTRa-T: Machine-Based Data Extraction and Semantic Searching of Chemistry e-Theses (2010) (7)
Computer analysis of molecular geometry. V. Symmetry aspects of factor analysis (1982) (7)
The structure of the ethylenediamine–formaldehyde condensation product (1970) (7)
The stereochemistry of the recognition of nitrogen-containing heterocycles by hydrogen bonding and by metal ions. (1993) (7)
Creation of an IEC 62304 compliant software development plan (2016) (7)
Kinetics and mechanisms of formation of the di-endo protonated cryptand (2,1,1)H22+ including trapping and X-ray structure determination as its diperchlorate salt (1982) (7)
On the mechanism of the catalysed and uncatalysed thermolysis of 2,5-dichlorothiophenium bismethoxycarbonylmethylide: X-ray crystal and molecular structure of methyl 5-chloro-2-methoxythieno[3,2-b]furan-3-carboxylate (1979) (7)
Semantic science and its communication - a personal view (2011) (7)
Standards-based curation of a decade-old digital repository dataset of molecular information (2015) (7)
The ContentMine Scraping Stack: Literature-scale Content Mining with Community-maintained Collections of Declarative Scrapers (2014) (7)
1,4‐Dimethanodibenzo[d,i]‐1,3,6,8‐tetrazecine (1975) (7)
1,3,7,9,13,15,19,21‐Octaazapentacyclo[19,3,1,13,7,19,13,115,19]octeicosane (1975) (6)
The use of CML and CML in Computational Chemistry and Physics Programs (2008) (6)
Photochemistry of ethenobenzocycloheptenones : A Di-π-methane rearrangement of β,γ-unsaturated aryl ketones (1982) (6)
1-Phenyl-2,3-diazacycl[3,2,2]azine, a new 10-π electron system. Involvement of 3,5-didehydroimidazo[1,5-a]pyridine? (1980) (6)
On the question of distinguishing between 2,6- and 2,4-diaryl-3,7-dioxabicyclo [3,3,0] octanes (1978) (6)
Launching the Theoretical Crystallography Open Database (2014) (6)
The application of XML languages for integrating molecular resources (2001) (6)
Application of DNMR, group theory and molecular mechanics in the elucidation of the inversion process in the flexible molecule perhydrotetra-azapyrene (1982) (6)
Semantic physical science (2012) (5)
The semantic architecture of the World-Wide Molecular Matrix (WWMM) (2011) (5)
XML for scientific publishing (2003) (5)
eScience usability: the eMinerals experience (2005) (5)
Chempound - a Web 2.0-inspired repository for physical science data (2012) (5)
Extracting data from vector figures in scholarly articles (2017) (5)
The crystal structure of bicyclo [3.3.3]undecane-1,5-diol and the conformation of bicyclo[3.3.3]undecane (manxane) (1980) (5)
ContentMine/Hypothes.is Proposal (2016) (5)
An XML infrastructure for eScience (2004) (4)
JUMBO: An Object-Based XML Browser (1997) (4)
A conformational study of bicyclo[3.1.0]hexane. Crystal and molecular structure of N′-isopropylidenebicyclo[3.1.0]hexane-6-exo-carbohydrazide (1977) (4)
Software Process Improvement and Roadmapping - A Roadmap for Implementing IEC 62304 in Organizations Developing and Maintaining Medical Device Software (2015) (4)
(1,5‐Diazacyclooctane)dinitratocopper(II) (1980) (4)
Ring–chain tautomerism ‘frozen-out’ by crystal packing forces: 13C n.m.r. spectroscopy and the remarkable crystal structure of the bromohydrin of 7,7-dichlorobicyclo[3.2.0]heptan-6-one (1982) (4)
Information Delivery in Computational Mineral Science: The eMinerals Data Handling System (2006) (4)
Facilitating the deposit of experimental chemistry data in institutional repositories: Project SPECTRa (2007) (4)
Crystallographic studies related to the intramolecular hydride shift in exo-7-hydroxybicyclo[3.3.1]nonan-3-one (1979) (4)
eScience methods for the combinatorial chemistry problem of adsorption of pollutant organic molecules on mineral surfaces (2005) (4)
N-rac-C-rac-(5,6,12,13-Tetramethyl-1,4,8,11-tetraaza-4,11-cyclotetradecadiene)nickel(II) diperchlorate (1979) (4)
CIFXML: a schema and toolkit for managing CIFs in XML (2011) (4)
Solvolysis of 2-adamantyl ONN-azoxytoluene-p-sulphonate. A new reaction (1980) (4)
CMLSnap: Animated Reaction Mechanisms (2004) (4)
The case for content integrity in electronic chemistry journals: The CLIC project (1995) (4)
AMI-diagram: Mining Facts from Images (2014) (3)
Crystallography Open Database: history, development, perspectives (2016) (3)
Angular Preferences of Intermolecular Forces Around Halogen Centers: Preferred Directions of Approach of Electrophiles and Nucleophiles Around the Carbon‐Halogen Bond. (1986) (3)
Experimental Data Checker: Better Information for Organic Chemists (2005) (3)
A machine-compiled microbial supertree from figure-mining thousands of papers (2017) (3)
6,7-endo-Epoxy-2-oxabicyclo[3.3.0]octan-3-one (1979) (3)
Conformational Variability of Corrins: Some Methods of Analysis. (1987) (3)
An e‐Science data infrastructure for simulations within Grid computing environment: methods, approaches and practice (2013) (3)
A semantic Grid for molecular science (2008) (3)
On the site of protonation of the 2-aminoimidazo[5,1-f][1,2,4]triazine system: X-ray, 13C nuclear magnetic resonance, and CNDO/2 studies (1979) (3)
CHIC - Converting Hamburgers into Cows (2009) (3)
Extracting and re-using research data from chemistry e-theses: the SPECTRa-T project (2008) (3)
X-Ray crystallographic determination of the conformation of bicyclo[3.3.0]octane and bicyclo[3.2.0]heptane derivatives and evidence for an O ⋯ CO interaction (1979) (3)
Using chemical structure in open-source chemical text mining (2008) (3)
Responsible content mining (2016) (3)
Ring and nitrogen inversion in a flexible highly symmetrical molecule: The conformations of 1,3,7,9,13,15,19,21-octaazapentacyclo[19,3,1,1,3,7,19,13,115,19] (1976) (2)
The crystal structure of a cobalt(III) complex of the tetradentate ligand 1,9‐diamino‐3,7‐dithianonane (ete): u‐cis‐[Co(ete)NO2Cl]Cl (1973) (2)
Erratum: The BioPAX community standard for pathway data sharing (Nat. Biotechnol. (2010) 28 (935-942) (2010) (2)
Crystal and molecular structure of 2,4-di-O-methyl α-D-galactopyranose monohydrate (1974) (2)
Preparation and X-ray crystal structure of (4bα,6β,9β,9aα,10α,13α)-4b,5,6,7,8,9,9a,10,11,12,13,14-dodecahydro-4b-phenyl-6,9:10,13-dimethanodicyclohepta[a,c]naphthalene (1980) (2)
ON THE SITE OF PROTONATION OF THE 2‐AMINOIMIDAZO(5,1‐F)(1,2,4)TRIAZINE SYSTEM: X‐RAY, CARBON‐13 NUCLEAR MAGNETIC RESONANCE, AND CNDO/2 STUDIES (1980) (2)
ContentMine: Mining Scientific Literature (2017) (2)
Some stereocontrolled ring-opening reactions of 6-substituted 2,3-epoxybicyclo[3.2.0]heptanes (1983) (2)
The nitroxide radical exo-2'-iodomethyl-2,4,4-exo-6-tetramethyl-3-azabicyclo[3,3,1]nonan-7-on-3-oxyl (1974) (2)
XML and Its Application in Chemistry (2008) (2)
AN X-RAY STRUCTURAL AND THERMODYNAMIC INVESTIGATION OF THE BLUE AND RED FORMS OF (C-MESO-5,5,7,12,12,14-HEXAMETHYL-1,4,8,11-TETRAAZACYCLOTETRADECANE)COPPER(II) PERCHLORATE (1979) (2)
A resource for transforming HTML and molfile documents to XML compliant form (2001) (2)
Developing lightweight application execution mechanisms in grids (2006) (2)
Early Humans, Adam, and Inspiration (2007) (2)
Language Resources and Chemical Informatics (2008) (2)
Software Process Improvement Roadmaps - Using Design Patterns to Aid SME's Developing Medical Device Software in the Implementation of IEC 62304 (2016) (2)
Reproducible Physical Science and the Declaratron (2013) (2)
'pygetpapers': a Python library for automated retrieval of scientific literature (2022) (2)
CrystalEye - From Desktop to Data Repository (2008) (2)
Decomposition of a prop-2-ynyl-substituted nitroxide radical: X-ray crystal structure of the product (1973) (2)
5-(p-Methoxyphenyl)-3-methoxy-2,4-pentadien-4-olide (1978) (1)
The structure of K3RhCl6.H2O: a comparison of two independent X-ray structure determinations (1975) (1)
The information explosion: how can we cope? (1993) (1)
1,8‐Dicarboxymethyltricyclo[4,3,1,13,8]undecane (1975) (1)
3-exo-Methoxy-6,7-endo-epoxy-2-oxabicyclo[3.3.0]octane (1982) (1)
The crystal structure of [Co(NH3)6]4[Cu5Cl17] (1966) (1)
Open Access and the Chemical Semantic Web (2004) (1)
Mining the literature for ethics statements: A step towards standardizing research ethics (2022) (1)
e-Science usability: the e-Minerals Experience (2005) (1)
The Blue Obelisk Community (2011) (1)
The PIMMS Project and Natural Language Processing for Climate Science: Extending the ChemicalTagger Natural Language Processing Tool with Climate Science Controlled Vocabularies (2016) (1)
7,8‐endo‐Epoxy‐2‐oxatricyclo[3.3.0.04,6]octan‐3‐one (1982) (1)
Extracting the Science from Scientific Publications (2005) (1)
The semantic architecture of the World-Wide (2011) (1)
Preparation, characterisation, and breakdown products of two nitrosation products of ranitidine (1985) (1)
Computational Grids for Mid-Sized Collaborative Projects: The eMinerals Experience (2006) (1)
THE STABILITY AND CONFORMATION OF THE 1,3,6,8-TETRAAZATRICYCLO(4.4.1.1(3,8))DODECANE SYSTEM, THE STRUCTURE OF THE CONDENSATION PRODUCT OF 1,2-DIAMINOCYCLOHEXANE AND FORMALDEHYDE (1975) (1)
(R,R)‐Labetalol hydrochloride: determination of the absolute configuration of the high‐melting polymorph, C19H25N2O3+.Cl− (1984) (1)
A model of the graphical display of pseudorotation in small rings (1988) (1)
Visions of a Semantic Molecular Future (2011) (1)
cis‐Bicyclo[3.2.0]hept‐2‐en‐6‐one p‐nitrophenylhydrazone (1979) (1)
Gas-phase Molecular Structure of Bicyclo[3.3.3]undecane (Manxane) Studied by Electron Diffraction. (1983) (1)
The structure of the solid solution (Me4N)2(Cu0.51Co0.49)Cl4 (1976) (1)
(S)-α-Methyl-N-(phenylmethyl)benzenepropanamine hydrochloride[(S)-N-benzyl-1-methyl-3-phenylpropylamine hydrochloride]: determination of absolute configuration (1982) (1)
Mathematics and Scientific Markup (2007) (1)
Towards Lensfield - Data Management, Processing and Semantic Publication for Vernacular e-Science (2009) (1)
A day in the life of a content miner and team (2016) (1)
CMLisation of NWChem and development strategy for FoXification and dictionaries (2012) (0)
A Software Process Improvement Roadmap for IEC 62304: An Expert Review (2018) (0)
Open Access to Research Data: surmountable challenges (2007) (0)
CRYSTALLOGRAPHIC STUDIES RELATED TO THE INTRAMOLECULAR HYDRIDE SHIFT IN EXO-7-HYDROXYBICYCLO(3.3.1)NONAN-3-ONE (1980) (0)
1,2-OXAZINE CHEMISTRY PART 2, THE CRYSTAL AND MOLECULAR STRUCTURE OF N-(P-CARBOXYBENZYL)-TETRAHYDRO-1,2-OXAZINE (1974) (0)
How do we make Scholarship Semantic? (2013) (0)
Flexibility of the porphyrin ring (1981) (0)
Repositories for Scientific Data (2008) (0)
CIF2CML - automatic processing of chemical crystallography in XML/CML (2005) (0)
Computational Chemistry Robots (2005) (0)
CRYSTAL AND MOLECULAR STRUCTURE OF 2,4-DI-O-METHYL-ALPHA-D-GALACTOPYRANOSE MONOHYDRATE (1974) (0)
More to Open than Access (2021) (0)
Retrieval and Analysis of Molecular Geometry . III . Geometry of the tl '-Aminofuranoside Fragment (2001) (0)
‘The eCrystals Federation’ management and publication of small molecule structure data for the whole crystallographic community (2008) (0)
Virtual Launch of Chemical Markup Language (2004) (0)
WWMM/CML Framework (2011) (0)
Semantic Physical Science symposium - introductory address (2012) (0)
1-PHENYL-2,3-DIAZACYCL-(3,2,2)-AZINE. A NEW 10.-PI. ELECTRON SYSTEM. INVOLVEMENT OF 3,5-DIDEHYDROIMIDAZO-(1,5-A)-PYRIDINE (1981) (0)
The meso condensation dimer from 2‐(3‐bromopropyl)‐6‐hydroxy‐2‐methyl‐1‐indanone (1979) (0)
RHODIUM(II)-CATALYZED ADDITION OF DIMETHYL DIAZOMALONATE TO THIOPHENE- A SIMPLE SYNTHESIS OF THIOPHENIUM BISMETHOXYCARBONYLMETHYLIDES AND CRYSTAL AND MOLECULAR STRUCTURE OF THE UNSUBSTITUTED METHYLIDE (1978) (0)
(2S,3S)-2-exo-Bromo-3-endo-hydroxybicyclo[3.2.0]heptan-6-one (1982) (0)
Crystals, molecules and chemists (1981) (0)
Crystaleye: publication and re-use of open semantic crystallographic data (2011) (0)
The eCrystals Federation: management and publication of small molecule structure data for all (2008) (0)
DECOMPOSITION OF A PROP-2-YNYL-SUBSTITUTED NITROXIDE RADICAL, X-RAY CRYSTAL STRUCTURE OF THE PRODUCT (1974) (0)
trans,trans‐Tricyclo[7.3.1.05,13]tridec‐1‐en‐3‐one (1979) (0)
7,8,9,10‐Tetrahydro‐6,10‐propano‐6H‐cyclohepta[b]quinoxaline (1975) (0)
3,4-Dihydro-2,5-dimethyl-7-propylimidazo[5,1-f][1,2,4]triazine (1982) (0)
5,8‐Di‐t‐butyl‐3,3‐dimethyl‐9‐isopropylidene‐5,8‐diaza‐4,7‐dioxabicyclo[4,2,1]nonan‐2‐one (1975) (0)
The use of crystal structure data in medicinal chemistry (1984) (0)
2,2,8-Trimethyltricyclo[6.2.2.01,6]dodec-5-ene-9,10-dicarboxylic anhydride (1977) (0)
N-(1-Phenyl-1-phospholanio)-4-nitroanilide (1979) (0)
A protein structure database (1992) (0)
CRYSTAL AND MOLECULAR STRUCTURE OF 1,3,6,8-TETRA-AZATRICYCLO(4.4.1.1(3,8))-DODECANE, THE 2 TO 1 CONDENSATION PRODUCT OF FORMALDEHYDE AND 1,2-DIAMINOETHANE, AND THE CONFORMATION OF THIS SYSTEM (1974) (0)
CYCLIZATION OF Γ,Δ-UNSATURATED SULFENIC ACIDS TO GIVE THIETANE 1-OXIDE DERIVATIVES. CRYSTAL STRUCTURE OF REL-(1R,2S,3R,4R)-3-HEXYL-2-(HYDROXYMETHYL)-4-METHYLTHIETANE 1-OXIDE (1982) (0)
A CONFORMATIONAL STUDY OF BICYCLO(3.1.0)HEXANE. CRYSTAL AND MOLECULAR STRUCTURE OF N′-ISOPROPYLIDENEBICYCLO(3.1.0)HEXANE-6-EXO-CARBOHYDRAZIDE (1978) (0)
WikiFactMine for Phytochemistry (2017) (0)
On the use of CML in computational materials research (2012) (0)
Stirling service (1981) (0)
SOME STEREOCONTROLLED RING-OPENING REACTIONS OF 6-SUBSTITUTED 2,3-EPOXYBICYCLO(3.2.0)HEPTANES (1983) (0)
CML: from Chrysalis to Butterfly (2012) (0)
Adventures in Semantic Materials Informatics (2012) (0)
X‐ray crystallographic investigation of the mixed‐valence hexaamminocobalt(III) chlorocuprates(I,II). II (1975) (0)
The Early Days of XML Through A Scientist's Eyes - An Interview with Peter Murray-Rust (2008) (0)
2,3-endo-Epoxybicyclo[3.2.0]heptan-6-one p-nitrophenylhydrazone (1982) (0)
Chemical information presentation in the Crystallography Open Database (2014) (0)
The Early Years of Molecular Modeling at Glaxo (2008) (0)
The XML-based eMinerals dataflow (2007) (0)
A BIOGENETICALLY SIGNIFICANT CYCLIZATION OF HUMULENE‐4,5‐EPOXIDE. THE SYNTHESIS OF THE AFRICANE‐TYPE SESQUITERPENOID, 1,5,8,8‐TETRAMETHYL‐TRICYCLO(8,1,0,0(2,6))UNDEC‐5‐EN‐9‐OL‐4‐ONE (1980) (0)
The Quixote Project (2011) (0)
7‐Isobutyl‐5‐methyl‐2‐phenylimidazo[5,1‐f][1,2,4]triazin‐4(3H)‐one (1982) (0)
KRISTALLSTRUKTUR VON TRIS-(TRIMETHYLAMMONIUM)-CATENA-TRI-MY-CHLOROCUPRAT(1-)-TETRACHLOROCUPRAT(2-) (1973) (0)
Obtaining structural data from computer databases (1984) (0)
Preferred conformation of bicyclo[3,3,2]decane:- crystal structure of 7,8,9,10-tetrahydro-6,10-propano-6H-cyclohepta[b]quinoxaline (1972) (0)
The crystallographic semantic web (2005) (0)
Discussion 2: David Dobbs (2010) (0)
CHEMICAL REACTION PATHS PART 5, THE SN1 REACTION OF TETRAHEDRAL MOLECULES (1975) (0)
CML: where Open Source and Open Data meet (2004) (0)
Iditis : Protein Structure Database (1998) (0)
Chem# - Semantically Enriched Linked Open Chemical Data (2011) (0)
Cambridge Bioinformatics Hackathon 2020 (2020) (0)
Origins of CML (2011) (0)
3a,4,9,9a-Tetrahydro-2-methyl-4β-phenylbenz[f]isoindoline (1980) (0)
Current systems for automatic analysis of patents (2011) (0)
A NOVEL THERMAL REARRANGEMENT OF THE 2-THIABICYCLO(3.1.0)HEX-3-ENE SYSTEM. THE CRYSTAL AND MOLECULAR STRUCTURE OF ETHY 2,4-DICHLORO-5-HYDROXY-6-METHYLBENZOATE (1981) (0)
RING AND NITROGEN INVERSION IN A FLEXIBLE HIGHLY SYMMETRICAL MOLECULE. THE CONFORMATIONS OF 1,3,7,9,13,15,19,21-OCTAAZAPENTACYCLO(19,3,1,13,7,19,13,115,19)OCTACOSANE (1976) (0)
A structural investigation of some compounds showing charge-transfer properties (1967) (0)
10-Acetamido-4-methoxytricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (1982) (0)
THE CRYSTAL STRUCTURE OF BICYCLO(3.3.3)UNDECANE-1,5-DIOL AND THE CONFORMATION OF BICYCLO(3.3.3)UNDECANE (MANXANE) (1981) (0)
Unpacking IPCC and IPBES Reports (2022) (0)
Information extraction and linked open data in chemistry (2009) (0)
Shouldn't enantiomeric purity be included in the 'minimum information about a bioactive entity? Response from the MIABE group (2012) (0)
Discussion 3: Richard Grant (2010) (0)
Chemical Markup, XML and the World‐Wide Web. Part 8. Polymer Markup Language. (2009) (0)
The Declaratron, semantic specification for scientific computation using MathML (2013) (0)
Online validation and comparison of molfile and CML molecular atom-connection descriptors (2003) (0)
NMR working group - preliminary discussions (2012) (0)
Engineering Polymer Informatics (2007) (0)
CONVERSION OF CLAVULANIC ACID INTO THIADEOXA NUCLEAR ANALOGS (1980) (0)
Markup Languages and the Datument (2006) (0)
KRISTALL‐ UND MOLEKULARSTRUKTUR VON 2‐(4‐BROM‐PHENYL)‐R‐2,4,4,C‐6‐TETRAMETHYL‐1,3‐DIOXAN (1973) (0)
PREPARATION AND X-RAY CRYSTAL STRUCTURE OF (4Bα,6β,9β,9Aα,10α,13α)-4B,5,6,7,8,9,9A,10,11# ,12,13,14-DODECAHYDRO-4B-PHENYL-6,9:10,13-DIMETHANODICYCLOHEPTA(A,C)NAPHTHALENE (1981) (0)
EXPERIENCE OF A VIRTUAL LEARNING COMMUNITY (1997) (0)
CINF 101-Reviving analytical data of the past with open submission databases and text mining tools (2006) (0)
Capturing Chemistry in XML/CML (2004) (0)
N‐(6‐endo‐Methoxy‐3‐oxo‐2‐oxabicyclo[3.2.1]oct‐8‐yl)‐N‐methyl‐p‐toluenesulphonamide (1982) (0)
Discussion 1: Richard Poynder (2010) (0)
IODINE...X(O, N, S) INTERMOLECULAR CONTACTS: MODELS OF THYROID HORMONE-PROTEIN BINDING INTERACTIONS USING INFORMATION FROM THE CAMBRIDGE CRYSTALLOGRAPHI DATA FILES (1984) (0)
Why PNNL are supporting semantic science - Data at EMSL/PNNL (2012) (0)
Mathematics and Scientific Markup (2007) (0)

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