H. Rzepa

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Representation and use of chemistry in the global electronic age.

Simon M. Tyrrell, Peter Murray-Rust, H. Rzepa, 2004, Organic & biomolecular chemistry.

Chemical Markup, XML and the World-Wide Web. 2. Information Objects and the CMLDOM

Henry S. Rzepa, Peter Murray-Rust, Peter Murray-Rust, 2001, J. Chem. Inf. Comput. Sci..

H. Rzepa, 2011 .

Ground states of molecules: Part XLII. Vibrational frequencies of isotopically-substituted molecules calculated using MINDO/3 force constants

Henry S. Rzepa, Michael J. S. Dewar, M. Dewar, 1977 .

Chemical Markup, XML, and the World Wide Web. 4. CML Schema

Henry S. Rzepa, Peter Murray-Rust, Peter Murray-Rust, 2003, J. Chem. Inf. Comput. Sci..

Enhancement of the chemical semantic web through the use of InChI identifiers.

Henry S Rzepa, Peter Murray-Rust, Simon J Coles, 2005, Organic & biomolecular chemistry.

A universal approach to web-based chemistry using XML and CML

Peter Murray-Rust, H. Rzepa, Mike Wright, 2000 .

Development of chemical markup language (CML) as a system for handling complex chemical content

Peter Murray-Rust, H. Rzepa, Mike Wright, 2001 .

Hyper)activating the chemistry journal.

Henry S. Rzepa, H. Rzepa, 2009 .

ChemDig: new approaches to chemically significant indexing and searching of distributed web collections

Henry S. Rzepa, Georgios V. Gkoutos, G. Gkoutos, 2002 .

Quadruple bonding in C2 and analogous eight-valence electron species.

P. Hiberty, Wei Wu, S. Shaik, 2012, Nature chemistry.

Asymmetric Epoxidation: A Twinned Laboratory and Molecular Modeling Experiment for Upper-Level Organic Chemistry Students.

Edward H. Smith, K. K. Hii, H. Rzepa, 2015 .

Nature of the Carbon-Sulfur Bond in the Species H-CS-OH.

Henry S Rzepa, H. Rzepa, 2011, Journal of chemical theory and computation.

A computational investigation of the structure of polythiocyanogen.

H. Rzepa, Charlotte S. M. Allan, 2008, Dalton transactions.

Routes involving no free C2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2.

H. Rzepa, 2021, Physical chemistry chemical physics : PCCP.

Chemoselective Polymerizations from Mixtures of Epoxide, Lactone, Anhydride, and Carbon Dioxide.

Charlotte K. Williams, H. Rzepa, Yunqing Zhu, 2016, Journal of the American Chemical Society.

Catalytic and Computational Studies of N-Heterocyclic Carbene or Phosphine-Containing Copper(I) Complexes for the Synthesis of 5-Iodo-1,2,3-Triazoles

Henry S. Rzepa, H. Rzepa, Steven Lal, 2014 .

Epoxidation of bromoallenes connects red algae metabolites by an intersecting bromoallene oxide--Favorskii manifold.

Henry S. Rzepa, H. Rzepa, James Clarke, 2013, Chemical communications.

Mechanism of the Boekelheide rearrangement

H. Rzepa, 2013 .

Mechanistic diversity in thermal fragmentation reactions: a computational exploration of CO and CO₂ extrusions from five-membered rings.

H. Rzepa, C. Wentrup, 2013, The Journal of organic chemistry.

Six questions on topology in theoretical chemistry

D. L. Cooper, R. Carbó-Dorca, A. Savin, 2015 .

The future of electronic journals in chemistry

Henry S. Rzepa, H. Rzepa, 1995 .

The Cope rearrangement. MINDO/3 studies of the rearrangements of 1,5-hexadiene and bicyclo[2.2.0]hexane

M. Dewar, H. Rzepa, M. Mckee, 1977 .

R-X≡X-R: G. N. Lewis' 100 year old idea.

H. Rzepa, 2015 .

Intermolecular atom-atom bonds in crystals? The O...O case.

H. Rzepa, 2015 .

Changing ways of sharing research in chemistry

H. Rzepa, 2013 .

A (very) short history of shared-electron bonds.

H. Rzepa, 2013 .

A metadata-driven approach to data repository design

Henry S. Rzepa, Matt J. Harvey, Andrew McLean, 2017, Journal of Cheminformatics.

The Long and Winding Road towards FAIR Data as an Integral Component of the Computational Modelling and Dissemination of Chemistry

H. Rzepa, 2021, Israel Journal of Chemistry.

A data-oriented approach to making new molecules as a student experiment: AI-enabling FAIR publication of NMR data for organic esters.

S. Kuhn, H. Rzepa, 2021, Magnetic resonance in chemistry : MRC.

SemanticEye: A Semantic Web Application to Rationalize and Enhance Chemical Electronic Publishing.

Henry S. Rzepa, Omer Casher, H. Rzepa, 2007 .

A crystallographic AM1 and PM3 SCF-MO investigation of strong OH ⋯π-alkene and alkyne hydrogen bonding interactions

H. Rzepa, Mark H. Smith, M. Webb, 1994 .

A Hückel theory perspective on Möbius aromaticity.

H. Rzepa, P. Schleyer, W. C. McKee, 2013, Organic letters.

Linking number analysis of a self-assembled lemniscular Möbius-metallamacrocycle

M. Drew, H. Rzepa, D. Datta, 2008 .

Double aromaticity and anti-aromaticity in small carbon rings

H. Rzepa, S. Martín-Santamaría, 2000 .

X-Ray and SCF–MO model study of the complex formed between N-bromosuccinimide and 1,4-diazabicyclo[2.2.2]octane

David J. Williams, H. Rzepa, A. M. Lobo, 1984 .

Dual wavelength asymmetric photochemical synthesis with circularly polarized light

H. Rzepa, M. Fuchter, M. Kuimova, 2015 .

A multiply functionalized base-coordinated Ge(II) compound and its reversible dimerization to the digermene.

H. Rzepa, V. Huch, D. Scheschkewitz, 2015, Angewandte Chemie.

IUPAC specification for the FAIR management of spectroscopic data in chemistry (IUPAC FAIRSpec) – guiding principles

H. Rzepa, R. Lancashire, A. Davies, 2022, Pure and Applied Chemistry.

Möbius and Hückel spiroaromatic systems

H. Rzepa, K. Taylor, 2002 .

Gaseous ions. 4. MINDO/3 calculations for some simple organic cations and for their hydrogen elimination reactions

M. Dewar, H. Rzepa, 1977 .

A double-twist Möbius-aromatic conformation of [14]annulene.

H. Rzepa, 2005, Organic letters.

Stereospecific control of the citrate synthase mediated synthesis of (2R,3R)-3-fluorocitrate by the relative stabilities of the intermediate fluoroenolates

H. Rzepa, D. O'Hagan, 1994 .

GROUND STATES OF MOLECULES. 49. MINDO/3 STUDY OF THE RETRO-DIELS-ALDER REACTION OF CYCLOHEXENE

M. Dewar, H. Rzepa, S. Olivella, 1978 .

Enantiomerically pure alleno-acetylenic macrocycles: synthesis, solid-state structures, chiroptical properties, and electron localization function analysis.

Ana G. Petrovic, F. Diederich, N. Berova, 2010, Chemistry.

Studies in sigmatropic rearrangements of N-prenylindole derivatives--a formal enantiomerically pure synthesis of tryprostatin B.

H. Rzepa, A. M. Lobo, N. Srinivasan, 2006, Organic & biomolecular chemistry.

An ab initio computational study of monodentate palladium ligand complexes with Möbius-aromatic chiral character

H. Rzepa, C. Kastrup, Steven V. Oldfield, 2002 .

Gold(I) mediated rearrangement of [7]-helicene to give a benzo[cd]pyrenium cation embedded in a chiral framework.

H. Rzepa, M. Fuchter, I. Krossing, 2014, Chemical communications.

The distortivity of pi-electrons in conjugated boron rings.

H. Rzepa, 2009, Physical chemistry chemical physics : PCCP.

Surfing π clouds for noncovalent interactions: arenes versus alkenes.

H. Rzepa, A. Aliev, W. Motherwell, 2014, Angewandte Chemie.

Prediction of the histidine-95 pKa perturbation in triosephosphate isomerase using an electrostatically trained neural network (SONNIC)

H. Rzepa, H. Broughton, S. Green, 1992 .

Ground states of molecules. 40. MNDO results for molecules containing fluorine

M. Dewar, H. Rzepa, 1977 .

Some influences of fluorine in bioorganic chemistry

H. Rzepa, D. O'Hagan, 1997 .

The vicinal difluoro motif: The synthesis and conformation of erythro- and threo- diastereoisomers of 1,2-difluorodiphenylethanes, 2,3-difluorosuccinic acids and their derivatives

H. Rzepa, A. Slawin, D. O'Hagan, 2006, Beilstein journal of organic chemistry.

Coarctate reactions as a third fundamental organic-mechanistic type.

H. Rzepa, 2013 .

An Accessible Method for DFT Calculation of 11B NMR Shifts of Organoboron Compounds.

H. Rzepa, A. Whiting, T. Sheppard, 2018, The Journal of organic chemistry.

High-pressure synthesis, structures, and conformational properties of some derivatives of 7-azabicyclo[2.2.1] heptane. X-Ray determination of endo-10-benzoyl-4-phenyl-4,10-diazatricyclo[5.2.1.0]dec-8-ene-3,5-dione and exo-10-acetyl-4-phenyl-4,10-diazatricyclo[5.2.1.0]decane-3,5-dione

M. Drew, H. Rzepa, N. Isaacs, 1985 .

VSEPR Theory: A closer look at chlorine trifluoride, ClF3.

H. Rzepa, 2015 .

One molecule, two atoms, three views, four bonds?

Henry S Rzepa, Sason Shaik, Roald Hoffmann, 2013, Angewandte Chemie.

Why diphenyl peroxide does not exist.

H. Rzepa, 2013 .

A thermodynamic assessment of the reported room-temperature chemical synthesis of C2

H. Rzepa, 2020, Nature Communications.

Following one’s nose: a quadruple bond to carbon. Surely I must be joking!

H. Rzepa, 2010 .

The nature of the fourth bond in the ground state of C2: the quadruple bond conundrum.

Henry S Rzepa, Sason Shaik, David Danovich, 2014, Chemistry.

PM3 and ab initio studies of the C8H8 potential energy surface. Thermal isomerism of syn- and anti-tricyclo[4.2.0.02,5]octa-3,7-dienes†

H. Rzepa, Carlota Conesa, 1998 .

Coordination equilibria between seven- and five-coordinate iron(II) complexes.

G. Britovsek, H. Rzepa, Jason England, 2013, Inorganic chemistry.

The chiro-optical properties of a lemniscular octaphyrin.

H. Rzepa, 2009, Organic letters.

Chiral aromaticities. AIM and ELF critical point and NICS magnetic analyses of Mobius-type aromaticity and homoaromaticity in lemniscular annulenes and hexaphyrins.

H. Rzepa, Charlotte S. M. Allan, 2008, The Journal of organic chemistry.

Intrinsically chiral aromaticity. Rules incorporating linking number, twist, and writhe for higher-twist Möbius annulenes.

H. Rzepa, S. Rappaport, 2008, Journal of the American Chemical Society.

Möbius and Hückel molecular orbitals arising from CCC components in annulene rings

H. Rzepa, S. Martín-Santamaría, 2000 .

Möbius aromatics arising from a CCC ring component

H. Rzepa, S. Martín-Santamaría, Balasundaram Lavan, 2000 .

Trimethyl and diethylphenylphosphine complexes of rhenium(I, III, IV, V) and their reactions. X-ray crystal structures of a bis(η5-cyclopentadienyl)-ethane-bridged dirhenium(I) complex obtained from phenylacetylene, tetrakis-(diethylphenylphosphine) (dinitrogen) hydridorhenium (I), tetrakis(trimethy

G. Wilkinson, H. Rzepa, M. Hursthouse, 1982 .

Contraction and expansion of the silicon scaffold of stable Si6R6 isomers.

Andrew J. P. White, P. Haycock, H. Rzepa, 2012, Journal of the American Chemical Society.

Fluoridation of heteroaromatic iodonium salts—experimental evidence supporting theoretical prediction of the selectivity of the process

V. Pike, H. Rzepa, M. Carroll, 2000 .

An ab initio and MNDO-d SCF-MO computational study of stereoelectronic control in extrusion reactions of R2I–F iodine(III) intermediates†

V. Pike, H. Rzepa, M. Carroll, 1999 .

Equilibrium Formation of Stable All‐Silicon Versions of 1,3‐Cyclobutanediyl

H. Rzepa, V. Huch, Till Biskup, 2020, Angewandte Chemie.

Pyrimidine Nucleosides Syntheses by Late-Stage Base Heterocyclization Reactions

H. Rzepa, A. Barrett, P. Parsons, 2022, Organic letters.

Correlation of metal spin state with catalytic reactivity: polymerizations mediated by alpha-diimine-iron complexes.

H. Rzepa, M. Shaver, V. C. Gibson, 2006, Angewandte Chemie.

(±)-Polysiphenol and Other Analogues via Symmetrical Intermolecular Dimerizations: A Synthetic, Spectroscopic, Structural, and Computational Study.

H. Rzepa, R. Woscholski, D. C. Braddock, 2022, Journal of natural products.

A computational evaluation of the evidence for the synthesis of 1,3-dimethylcyclobutadiene in the solid state and aqueous solution.

H. Rzepa, 2013, Chemistry.

The Cp*Si+ cation as a stoichiometric source of silicon.

H. Rzepa, P. Jutzi, Moumita Majumdar, 2012, Chemical communications.

An MCSCF study of the effect of substituents and solvent on the [2 + 2]cycloaddition of tert-butylcyanoketene to phenylethene

H. Rzepa, M. Robb, M. Reguero, 1993 .

Mono- and Dicoordinate Germanium(0) as a Four-Electron Donor.

H. Rzepa, V. Huch, Debabrata Dhara, 2018, Chemistry.

Modulation of Amide Bond Rotamers in 5-Acyl-6,7-dihydrothieno[3,2-c]pyridines.

H. Rzepa, A. Magee, E. Tate, 2015, The Journal of organic chemistry.

Cycloaddition Reactions of Azides and Electron‐Deficient Alkenes in Deep Eutectic Solvents: Pyrazolines, Aziridines and Other Surprises

Andrew J. P. White, H. Rzepa, A. White, 2020 .

A dramatic effect of double bond configuration in N-oxy-3-aza Cope rearrangements—a simple synthesis of functionalised allenes

H. Rzepa, A. M. Lobo, P. M. Glória, 2009 .

Electronic and crystallographic structures of trithiadiazepines

David J. Williams, H. Rzepa, A. W. Potts, 1985 .

Stereoelectronic influence of fluorine in enzyme resolutions of α-fluoroesters

Henry S. Rzepa, David O'Hagan, H. Rzepa, 1994 .

An ab initio and MNDO-d SCF–MO computational study of the extrusion reactions of R2I–F iodine(III) via dimeric, trimeric and tetrameric transition states

V. Pike, H. Rzepa, M. Carroll, 2000 .

Synthesis and Reactions of Benzannulated Spiroaminals: Tetrahydrospirobiquinolines

Andrew J. P. White, H. Rzepa, A. Barrett, 2017, ACS omega.

Equilibrium between a cyclotrisilene and an isolable base adduct of a disilenyl silylene.

Henry S. Rzepa, H. Rzepa, Michael J. Cowley, 2013, Nature chemistry.

Calculations of electron affinities using the MNDO semiempirical SCF-MO method

Henry S. Rzepa, Michael J. S. Dewar, M. Dewar, 1978 .

Hydrogen isotope effects in hydride transfer reactions of formaldehyde and glyoxal. An Ab initio and MNDO SCF-M.O. study

I. Rajyaguru, H. Rzepa, 1987 .

An MNDO SCF-MO study of the mechanism of the Cannizzaro reaction

H. Rzepa, Jonathan M. Miller, 1985 .

Experimental and Computational Investigation of the Mechanism of Carbon Dioxide/Cyclohexene Oxide Copolymerization Using a Dizinc Catalyst

Henry S. Rzepa, Andrew J. P. White, Charlotte K. Williams, 2012 .

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.

Henry S Rzepa, H. Rzepa, Vernon C Gibson, 2005, Journal of the American Chemical Society.

Experimental and Computational Study of β-H Transfer between Cobalt(I) Alkyl Complexes and 1-Alkenes

H. Rzepa, M. Humphries, V. C. Gibson, 2004 .

Synthetic, structural, mechanistic, and computational studies on single-site beta-diketiminate tin(II) initiators for the polymerization of rac-lactide.

Henry S Rzepa, David J. Williams, Andrew P Dove, 2006, Journal of the American Chemical Society.

Aromaticity on the edge of chaos: An ab initio study of the bimodal balance between aromatic and non-aromatic structures for 10π-dihetero[8]annulenes

H. Rzepa, Nikola Sanderson, 2004 .

Reductive and oxidative cleavage of 5-phenyl-Δ2-isoxazoline-3-carboxylic acid

H. Rzepa, P. Magnus, G. King, 1972 .

Stereoselective synthesis of cis- and trans-2,3-disubstituted tetrahydrofurans via oxonium-prins cyclization: access to the cordigol ring system.

H. Rzepa, Andrew R. Bayly, Luca Laraia, 2010, Organic letters.

Auranthine, a new benzodiazepinone metabolite of Penicillium aurantiogriseum

H. Rzepa, P. Mantle, R. Sheppard, 1986 .

MNDO parameters for third period elements

Henry S. Rzepa, Michael J. S. Dewar, Michael L. McKee, 1978 .

Silver-catalysed enantioselective addition of O-H and N-H bonds to allenes: a new model for stereoselectivity based on noncovalent interactions.

Henry S Rzepa, K. K. Hii, King Kuok Hii, 2012, Chemistry.

Stable bromoallene oxides.

H. Rzepa, A. White, Areeb Mahtey, 2016, Chemical communications.

A novel hydrogen-bonded complex formed by reaction between bromine and 1,4-diazabicyclo[2.2.2]octane in dichloromethane solution

David J. Williams, H. Rzepa, B. L. Allwood, 1985 .

A study in mauve: unveiling Perkin's dye in historic samples.

H. Rzepa, A. J. Parola, M. Melo, 2008, Chemistry.

Epimeric Face-Selective Oxidations and Diastereodivergent Transannular Oxonium Ion Formation Fragmentations: Computational Modeling and Total Syntheses of 12-Epoxyobtusallene IV, 12-Epoxyobtusallene II, Obtusallene X, Marilzabicycloallene C, and Marilzabicycloallene D.

Henry S Rzepa, H. Rzepa, M. Yaqoob, 2016, The Journal of organic chemistry.

A Tricyclic Aromatic Isomer of Hexasilabenzene

H. Rzepa, D. Scheschkewitz, A. J. White, 2010, Science.

Delineating origins of stereocontrol in asymmetric Pd-catalyzed alpha-hydroxylation of 1,3-ketoesters.

K. K. Hii, H. Rzepa, A. White, 2010, The Journal of organic chemistry.

Unusual regiodivergence in metal-catalysed intramolecular cyclisation of gamma-allenols.

K. K. Hii, H. Rzepa, A. White, 2009, Chemical communications.

The preparation, X-ray crystal structure and theoretical study of [CoCp2][S3N3], (Cp = cyclopentadienyl), a novel stacking compound incorporating multiple C–H ⋯ N(pπ) interactions

David J. Williams, H. Rzepa, J. Woollins, 1991 .

Reaction of aromatic nitroso compounds with chemical models of 'thiamine active aldehyde'

H. Rzepa, A. M. Lobo, L. Ferreira, 2008 .

Kinetic Resolution of 2-Substituted Indolines by N-Sulfonylation using an Atropisomeric 4-DMAP-N-oxide Organocatalyst.

James I. Murray, H. Rzepa, T. Bürgi, 2017, Angewandte Chemie.

Total Synthesis of (+)-Lophirone H and Its Pentamethyl Ether Utilizing an Oxonium-Prins Cyclization.

H. Rzepa, A. Spivey, Mathias Mamboury, 2017, Organic letters.

Origins of the Regioselectivity of Cyclopropylcarbinyl Ring Opening Reactions.

Henry S. Rzepa, H. Rzepa, 1992 .

Selective π-facial binding of metal cations to triindenotriphenylene as a possible catalytic route to C60precursors: a MNDO, PM3 and ab initio SCF-MO study

H. Rzepa, J. Plater, Federica Stoppa, 1994 .

Möbius bis and tris-spiroaromatic systems.

H. Rzepa, D. Hall, 2003, Organic & biomolecular chemistry.

Möbius aromatic forms of 8-π electron heteropinesElectronic supplementary information (ESI) available: all coordinates as MDL Molfiles, together with 3D models of the orbitals expressed as 3DMF files. Diagrams are also available in SVG (high resolution) format. See http://www.rsc.org/suppdata/p2/b1/

H. Rzepa, C. Kastrup, Steven P. Oldfield, 2002 .

Electrocyclic ring opening of 1α,4α- and 1α,4β-bicyclo[2.2.0]hexa-2,5-dienes (cis and trans Dewar benzenes): MNDO (modified neglect of diatomic overlap) semiempirical molecular orbital calculations

M. Dewar, H. Rzepa, G. P. Ford, 1977 .

Elevated reaction order of 1,3,5-tri-tert-butylbenzene bromination as evidence of a clustered polybromide transition state: a combined kinetic and computational study.

H. Rzepa, A. Shernyukov, A. Genaev, 2019, Organic & biomolecular chemistry.

Low-valent Ge(2) and Ge(4) species trapped by N-heterocyclic gallylene.

G. Frenking, H. Rzepa, R. Fischer, 2013, Angewandte Chemie.

A solid-supported arylboronic acid catalyst for direct amidation.

H. Rzepa, A. Whiting, I. Baxendale, 2019, Chemical communications.

Abstracts of the 12th IIS (UK Group) Symposium

Jennifer S. Gibson, V. Pike, J. Herbert, 2003 .

Electrostatic vs. orbital control in π-facial diasteroselection: a PM3 SCF-MO study of electrophilic reactivity in 7-methylenenorbornanes

H. Rzepa, H. Broughton, S. Green, 1992 .

Molecular orbital studies of molecular exciplexes. Part 1: AM1 and PM3 calculations of the ammonia–oxygen complex and its solvation by water

Henry S. Rzepa, H. Rzepa, I. Juranić, 1990 .

2-Acyl Thiazolium Salts as Selective Agents for the O-Acylation of Aromatic Hydroxylamines.

H. Rzepa, A. M. Lobo, L. Ferreira, 1992 .

Thermal azide–alkene cycloaddition reactions: straightforward multi-gram access to Δ2-1,2,3-triazolines in deep eutectic solvents

Andrew J. P. White, H. Rzepa, A. White, 2018 .

A molecular orbital and crystallographic study of the structure and π-facial regioselectivity of 9-chloro-1,4,5,8-tetrahydro-4a,8a-methanonaphthalene

H. Rzepa, R. Boese, B. Halton, 1992 .

Design, synthesis, and evaluation of a helicenoidal DMAP Lewis base catalyst.

Henry S Rzepa, H. Rzepa, Matthew R Crittall, 2011, Organic letters.

Ab initio SCF-MO study of the Staudinger phosphorylation reaction between a phosphane and an azide to form a phosphazene†

H. Rzepa, M. Alajarín, Carlota Conesa, 1999 .

A Molecular Complex with a Formally Neutral Iron Germanide Motif (Fe2Ge2)

H. Rzepa, V. Huch, D. Scheschkewitz, 2015 .

A stable derivative of the global minimum on the Si6H6 potential energy surface.

Andrew J. P. White, H. Rzepa, A. White, 2011, Angewandte Chemie.

Mechanistic and Chiroptical Studies on the Desulfurization of Epidithiodioxopiperazines Reveal Universal Retention of Configuration at the Bridgehead Carbon Atoms

Henry S. Rzepa, Patrick Bultinck, Ya-Pei Lo, 2013, The Journal of organic chemistry.

Ground states of molecules. 34. MINDO/3 calculations for nonclassical ions

R. Haddon, M. Dewar, H. Rzepa, 1977 .

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.

H. Rzepa, M. E. Cass, 2007, Inorganic chemistry.

Möbius aromaticity and delocalization.

H. Rzepa, 2005, Chemical reviews.

The geometry and electronic topology of higher-order charged Möbius annulenes.

Henry S Rzepa, Henry F Schaefer, B Christopher Rinderspacher, 2009, The journal of physical chemistry. A.

Braiding a molecular knot with eight crossings.

H. Rzepa, 2017 .

Chiroptical studies on brevianamide B: vibrational and electronic circular dichroism confronted.

M. Weimar, H. Rzepa, M. Fuchter, 2015, The Journal of organic chemistry.

The preferred conformation of α-fluoroamides

H. Rzepa, J. Howard, D. O'Hagan, 1999 .

Cycloparaphenylene Möbius trefoils.

H. Rzepa, S. Bachrach, 2020, Chemical communications.

Bis(diphenylphosphino)methane trimethylphosphine alkyl and η5-cyclopentadienyl compounds of rhodium(I); 31P{1H} two dimensional δ/J resolved and Overhauser effect nuclear magnetic resonance spectroscopy

G. Wilkinson, H. Rzepa, W. Wong, 1982 .

2-Acyl thiazolium salts as selective agents for the O-acylation of aromatic hydroxylamines

H. Rzepa, A. M. Lobo, L. Ferreira, 1991 .

The Preferred Conformation of α-Fluoroamides.

H. Rzepa, J. Howard, D. O'Hagan, 2000 .

N-heterocyclic carbene coordinated neutral and cationic heavier cyclopropylidenes.

H. Rzepa, V. Huch, D. Scheschkewitz, 2014, Angewandte Chemie.

An AM1 and PM3 molecular orbital and self-consistent reaction-field study of the aqueous solvation of glycine, alanine and proline in their neutral and zwitterionic forms

H. Rzepa, Manyin Yi, 1991 .

A quantitative molecular-orbital study of the structures and vibrational spectra of the hydrogen-bonded complexes H2O·NH3, H2CO·NH3 and (H2O)n, n= 2–4

Henry S. Rzepa, H. Rzepa, Min Yan Yi, 1990 .

Ring currents in the dismutational aromatic Si6R6.

H. Rzepa, R. Berger, D. Scheschkewitz, 2010, Angewandte Chemie.

An MNDO study of the structures, vibrational frequencies, and ionization energies of the first five poly-ynes

M. Dewar, H. Rzepa, G. P. Ford, 1977 .

The importance of being bonded.

Henry S Rzepa, H. Rzepa, 2009, Nature chemistry.

Vibrational spectra of sulphur—nitrogen heterocycles: [S4N3]Cl and [S3N2Cl]Cl

H. Rzepa, J. Woollins, Ian Nevitt, 1989 .

An unusual example of stereoelectronic control in the ring opening of 3,3-disubstituted 1,2-dichlorocyclopropenes

H. Rzepa, V. Thoss, M. Baird, 1992 .

Wormholes in chemical space connecting torus knot and torus link pi-electron density topologies.

Henry S Rzepa, H. Rzepa, 2009, Physical chemistry chemical physics : PCCP.

Chiral Aromaticities. A Topological Exploration of Möbius Homoaromaticity.

H. Rzepa, Charlotte S. M. Allan, 2008, Journal of chemical theory and computation.

Aromaticity rules for cycles with arbitrary numbers of half-twists.

Henry S Rzepa, P. Fowler, H. Rzepa, 2006, Physical chemistry chemical physics : PCCP.

Moebius Aromaticity and Delocalization

H. Rzepa, 2006 .

Double-twist Möbius aromaticity in a 4n+ 2 electron electrocyclic reaction.

H. Rzepa, 2005, Chemical communications.

The Blue Obelisk—Interoperability in Chemical Informatics

Egon L. Willighagen, Rajarshi Guha, Christoph Steinbeck, 2006, J. Chem. Inf. Model..

SEMIEMPIRICAL CALCULATIONS OF MOLECULAR VIBRATIONAL FREQUENCIES: THE MNDO METHOD

Y. Yamaguchi, M. Dewar, H. Rzepa, 1978 .

Electronic effects in π-facially stereoselective epoxidation of phenyltrifluoromethylpropenol

H. Rzepa, N. Zaidi, D. O'Hagan, 1993 .

π Facial hydrogen bonding in the chiral resolving agent (S)-2,2,2-trifluoro-1-(9-anthryl)ethanol and its racemic modification

David J. Williams, H. Rzepa, A. Slawin, 1991 .

Photoelectron spectroscopic study of the thermal decomposition of 2-pyrrolidinone and 2-pyrrolidinethione

H. Rzepa, W. Chin, C. Y. Mok, 1995 .

Triterpenoids of the fungus Pisolithus tinctorius

David J. Williams, H. Rzepa, A. M. Lobo, 1988 .

Novel triterpenoids from the fungus Pisolithus tinctorius

H. Rzepa, A. M. Lobo, S. Prabhakar, 1985 .

An x-ray crystallographic, mass spectroscopic, and NMR study of the limonoid insect antifeedant azadirachtin and related derivatives

David J. Williams, E. Morgan, H. Rzepa, 1987 .

Normal modes of 4-aminobenzonitrile (4-ABN). A comparison of PM3 calculations with experimental jet-cooled spectroscopy

H. Rzepa, Haiping Yu, S. M. Zain, 1993 .

Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design.

H. Rzepa, M. Fuchter, J. Calbo, 2017, Journal of the American Chemical Society.

The regiospecific alkylation of amides. MNDO SCF-MO calculations

H. Rzepa, J. Iley, B. C. Challis, 1983 .

Calculations of electron affinities using the MNDO semiempirical SCF-MO method

M. Dewar, H. Rzepa, 1978 .

MNDO study of transient species: the IR spectrum of benzyne

M. Dewar, H. Rzepa, G. P. Ford, 1979 .

Ground states of molecules. 53. MNDO calculations for molecules containing chlorine

Henry S. Rzepa, Michael J. S. Dewar, M. Dewar, 1983 .

Ground states of molecules. 45. MNDO results for molecules containing beryllium

M. Dewar, H. Rzepa, 1978 .

Crocker, not Armit and Robinson, begat the six aromatic electrons.

Henry S Rzepa, Alexandru T Balaban, A. Balaban, 2005, Chemical reviews.

An ab initio SCF-MO study of the protonation of the isoelectronic series N2 to BeNe

H. Rzepa, 1985 .

Studies of imidazole and pyrazole protonation using electrostatically trained neural networks

H. Rzepa, H. Broughton, S. Green, 1995 .

The past, present and future of Scientific discourse

Henry S. Rzepa, H. Rzepa, 2011, J. Cheminformatics.

An X-ray crystallographic, 1H nuclear magnetic resonance, and MNDO SCF-MO conformational study of o-substituted N-benzylbenzothiohydroxamic acids

H. Rzepa, A. M. Lobo, M. A. Santos, 1984 .

On the determination of the stereochemistry of semisynthetic natural product analogues using chiroptical spectroscopy: desulfurization of epidithiodioxopiperazine fungal metabolites.

H. Rzepa, M. Fuchter, P. Bultinck, 2011, Chemistry.

A Convenient Method for the Synthesis of N-Hydroxythiobenzamides (C-Arylthiohydroxamic Acids)

H. Rzepa, A. M. Lobo, M. A. Santos, 1984 .

Synthesis of some thiophenium bis(t-butoxycarbonyl)methylides

H. Rzepa, Raymond C. F. Jones, A. Porter, 1988 .

The structure of an abietic acid dimer

H. Rzepa, A. M. Lobo, R. Jones, 1986 .

Auranthine, a new benzodiazepinone metabolite of Penicillium aurantiogriseum

H. Rzepa, P. Mantle, R. Sheppard, 1987 .

Thermally induced rearrangement of thiopheniobis(alkoxycarbonyl)methanides. A theoretical MNDO SCF-MO study

H. Rzepa, A. Porter, 1988 .

Thermally induced rearrangement of thiopheniobis(alkoxycarbonyl)methanides

H. Rzepa, R. Gillespie, A. Porter, 1988 .

2H-thiopyrans as intermediates in the rearrangement of thiophenium bisalkoycarbonylmethylides to thiophene-2-malonates; the crystal and molecular structure of 2,2-bis-t-butoxycarbonyl-5-bromo-2H-thiopyran and 2,2-bis-t-butoxycarbonyl-6-bromo-2H-thiopyran

H. Rzepa, Raymond C. F. Jones, A. Porter, 1985 .

The conformational preference of s-cis amides. Ramachandran plots.

H. Rzepa, 2015 .

The Application of Chemical Multipurpose Internet Mail Extensions (Chemical MIME) Internet Standards to Electronic Mail and World Wide Web Information Exchange

Henry S. Rzepa, Peter Murray-Rust, Benjamin J. Whitaker, 1998, J. Chem. Inf. Comput. Sci..

Corrigendum: Low-Valent Ge2 and Ge4 Species Trapped by N-Heterocyclic Gallylene

G. Frenking, H. Rzepa, R. Fischer, 2013 .

Structural reappraisal of the limonoid insect antifeedant azadirachtin

E. Morgan, H. Rzepa, S. Ley, 1985 .

Can 1,3-dimethylcyclobutadiene and carbon dioxide co-exist inside a supramolecular cavity?

H. Rzepa, Henry S. Rzepa, 2011, Chemical communications.

Reduction of nitrosobenzene by 2-(α-hydroxyethyl)-3,4-dimethylthiazolium Salts

H. Rzepa, A. M. Lobo, L. Ferreira, 1993 .

Linking number analysis of a pentadecanuclear metallamacrocycle: a Möbius-Craig system revealed.

H. Rzepa, 2008, Inorganic chemistry.

SPECTRa: The Deposition and Validation of Primary Chemistry Research Data in Digital Repositories

Henry S. Rzepa, Peter Murray-Rust, Matt J. Harvey, 2008, J. Chem. Inf. Model..

Chemical Markup, XML, and the World Wide Web, 7. CMLSpect, an XML Vocabulary for Spectral Data

Egon L. Willighagen, Christoph Steinbeck, Henry S. Rzepa, 2007, J. Chem. Inf. Model..

SemanticEye: A Semantic Web Application to Rationalize and Enhance Chemical Electronic Publishing

Henry S. Rzepa, Ömer Casher, H. Rzepa, 2006, J. Chem. Inf. Model..

Structural reassignment of obtusallenes V, VI, and VII by GIAO-based density functional prediction.

Henry S Rzepa, H. Rzepa, D Christopher Braddock, 2008, Journal of natural products.

CML tools and information flow in atomic scale simulations

Henry S. Rzepa, Peter Murray-Rust, Yong Zhang, 2005 .

ADVANCED VRML BASED CHEMISTRY APPLICATIONS : A 3D MOLECULAR HYPERGLOSSARY

Henry S. Rzepa, Omer Casher, Christopher S. Page, 1996 .

Intermolecular interactions responsible for the absence of chiral recognition: aromatic C–H ⋯ O hydrogen bonding in the crystal structure of 3-chloro-9,13-dibutylamino-1-hydroxypropyl-6-trifluomethylphenanthrene propan-2-ol solvate hydrochloride

H. Rzepa, P. Camilleri, D. Eggleston, 1994 .

Crystallographic and PM3-COSMO SCF-MO study of the structure and properties of aryloxy- or arylthio-thiazinones

H. Rzepa, P. Fisk, B. Odell, 1994 .

Tetrahedral intermediates formed by nitrogen and oxygen attack of aromatic hydroxylamines on acetyl cyanide

H. Rzepa, A. M. Lobo, M. M. Marques, 1987 .

Tetrahedral intermediates formed during acyl transfer. Reactions of acetyl cyanide

H. Rzepa, A. M. Lobo, M. M. Marques, 1985 .

Verification of stereospecific dyotropic racemisation of enantiopure D and L-1,2-dibromo-1,2-diphenylethane in non-polar media.

D. Lenoir, H. Rzepa, P. Schleyer, 2012, Chemical communications.

Mechanistic arrow pushing. A proposed addition to its rules.

H. Rzepa, 2013 .

Gaussian Job Archive for C9H8O2

Henry S. Rzepa, H. Rzepa, 2013 .

N-heteroatom substitution effect in 3-aza-cope rearrangements

H. Rzepa, A. M. Lobo, P. M. Glória, 2013, Chemistry Central Journal.

Racemization of Isobornyl Chloride via Carbocations: A Nonclassical Look at a Classic Mechanism.

H. Rzepa, Charlotte S. M. Allan, 2010 .

CML: Evolution and design

Henry S. Rzepa, Peter Murray-Rust, Peter Murray-Rust, 2011, J. Cheminformatics.

Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles

Henry S. Rzepa, Peter Murray-Rust, Peter Murray-Rust, 1999, J. Chem. Inf. Comput. Sci..

Epoxidation of Alkenes by Peracids: From Textbook Mechanisms to a Quantum Mechanically Derived Curly‐Arrow Depiction

H. Rzepa, Johannes E. M. N. Klein, G. Knizia, 2019, ChemistryOpen.

A computational study of the mechanism of palladium insertion into alkynyl and aryl carbon–fluorine bonds

H. Rzepa, L. Johannissen, D. Widdowson, 2002 .

The Aromaticity of Pericyclic Reaction Transition States.

H. Rzepa, 2007 .

MNDO study of ozone and its decomposition into (O2 + 0)

M. Dewar, H. Rzepa, S. Olivella, 1977 .

Transition state structure in cycloaddition reactions as a function of ring size and geometry

Henry S. Rzepa, William A. Wylie, H. Rzepa, 1991 .

The rational design of helium bonds

H. Rzepa, 2010, Nature Chemistry.

VChemLab: A Virtual Chemistry Laboratory. The Storage, Retrieval, and Display of Chemical Information Using Standard Internet Tools

Henry S. Rzepa, Alan P. Tonge, H. Rzepa, 1998, J. Chem. Inf. Comput. Sci..

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)

Andrew J. P. White, H. Rzepa, A. White, 2005 .

XML for scientific publishing

Henry S. Rzepa, Peter Murray-Rust, Peter Murray-Rust, 2003, OCLC Syst. Serv..

GEOMETRY OPTIMISATION AT THE SEMIEMPIRICAL SELF-CONSISTENT-REACTION-FIELD LEVEL USING THE AMPAC AND MOPAC PROGRAMS

M. Zerner, M. Karelson, H. Rzepa, 1991 .

Bispyridyl- and Bisquinolylmenthanes. NMR-based Charge Mapping of the Carbanions and Metal Ligand Properities

H. Rzepa, A. Abbotto, G. Pagani, 1995 .

GASEOUS IONS. 4. MINDO 3 CALCULATIONS FOR SOME SIMPLE ORGANIC CATIONS AND FOR R THEIR HYDROGEN ELIMINATION REACTIONS

M. Dewar, H. Rzepa, 1978 .

Workflows Allowing Creation of Journal Article Supporting Information and Findable, Accessible, Interoperable, and Reusable (FAIR)-Enabled Publication of Spectroscopic Data

Henry S. Rzepa, Agustin Barba, Santiago Dominguez, 2019, ACS omega.

How Many Water Molecules Does it Take to Dissociate HCl?

H. Rzepa, F. Ortíz-Chi, G. Merino, 2016, Chemistry.

Twist localisation in single, double and triple twisted Möbius cyclacenes

Henry S. Rzepa, Sonsoles Martín-Santamaría, H. Rzepa, 2000 .

The Houk–List transition states for organocatalytic mechanisms revisited

Henry S. Rzepa, Paul Dingwall, Matthew J. Harvey, 2014 .

Solid state and theoretical evaluation of β-fluoroethyl esters indicate a fluorine-ester gauche effect

C. R. Briggs, H. Rzepa, A. Slawin, 2004 .

Mechanisms That Interchange Axial and Equatorial Atoms in Fluxional Processes: Illustration of the Berry Pseudorotation, the Turnstile, and the Lever Mechanisms via Animation of Transition State Normal Vibrational Modes

K. K. Hii, H. Rzepa, M. E. Cass, 2006 .

On the Use of Triarylsilanols as Catalysts for Direct Amidation of Carboxylic Acids.

Steven J. Fussell, H. Rzepa, P. D. Lickiss, 2023, The Journal of organic chemistry.

Theoretical study of the solvatochromic properties of rhodamines using the AM1 and PM3/COSMO solvation model

H. Rzepa, Guillermo A. Suñer, 1994 .

KINISOT. A basic program to calculate kinetic isotope effects using normal coordinate analysis of transition state and reactants.

H. Rzepa, 2015 .

I've started so I'll finish. The mechanism of diazo coupling to indoles - forty (three) years on!

H. Rzepa, 2015 .

Lemniscular hexaphyrins as examples of aromatic and antiaromatic double-twist Möbius molecules.

H. Rzepa, 2008, Organic letters.

C-substitution reactions of c,n-diaryl nitrones

H. Rzepa, A. M. Lobo, D. Widdowson, 1983 .

Aryl group π-facial electrostatic asymmetry as a contributing factor to chiral resolution on β-cyclodextrin HPLC phases

H. Rzepa, P. Camilleri, S. Green, 1992 .

The ‘Molecule of the Month’ Website—An Extraordinary Chemistry Educational Resource Online for over 20 Years

Henry S. Rzepa, Paul W. May, Simon A. Cotton, 2017, Molecules.

The aromaticity and Möbius characteristics of carbeno[8]heteroannulenes and triplet state annulenes.

H. Rzepa, C. Kastrup, Steven P. Oldfield, 2002, Chemical communications.

Syntheses and Structures of Pseudo-Mauveine Picrate and 3-Phenylamino-5-(2-Methylphenyl)-7-Amino-8-Methylphenazinium Picrate Ethanol Mono-Solvate: The First Crystal Structures of a Mauveine Chromophore and a Synthetic Derivative

H. Rzepa, M. Plater, W. Harrison, 2015 .

The Use of the Free, Open-Source Program Jmol To Generate an Interactive Web Site To Teach Molecular Symmetry

Henry S. Rzepa, Charlotte K. Williams, H. Rzepa, 2005 .

A global resource for computational chemistry

Henry S. Rzepa, Peter Murray-Rust, Yong Zhang, 2005, Journal of molecular modeling.

Communication and re-use of chemical information in bioscience

Henry S. Rzepa, Peter Murray-Rust, John B. O. Mitchell, 2005, BMC Bioinformatics.

Using Semantically-Enabled Components for Social Web-Based Scientific Collaborations

Henry S. Rzepa, Omer Casher, H. Rzepa, 2010 .

An AM1 and PM3 molecular orbital study of the pericyclic reactivity of aryl carbodiimides.

P. Molina, A. Vidal, H. Rzepa, 1992 .

Discovering More Chemical Concepts from 3D Chemical Information Searches of Crystal Structure Databases

H. Rzepa, 2016 .

A new way of exploring the directing influence of (electron donating) substituents on benzene.

H. Rzepa, 2015 .

Chemical Markup, XML, and the World Wide Web. 6. CMLReact, an XML Vocabulary for Chemical Reactions

Henry S. Rzepa, Peter Murray-Rust, Gemma L. Holliday, 2006, J. Chem. Inf. Model..

Standards-based curation of a decade-old digital repository dataset of molecular information

Henry S Rzepa, Peter Murray-Rust, Matthew J Harvey, 2015, Journal of Cheminformatics.

X-Ray crystallographic and NMR evidence for a uniquely strong OH ⋯ N hydrogen bond in the solid state and solution

J. Stewart, H. Rzepa, P. Camilleri, 1989 .

Fine-tuning a (hydrogen) bond into symmetry.

H. Rzepa, 2015 .

C 13 H 14 Be 1 F 1 N 3 O 3

H. Rzepa, 2015 .

C 13 H 14 N 3 Na 1 O 3

H. Rzepa, 2015 .

C 13 H 15 Be 1 N 3 O 3

H. Rzepa, 2015 .

C 13 H 17 N 3 O 3 Si 1

H. Rzepa, 2015 .

Scientific publications in XML - towards a global knowledge base

Henry S. Rzepa, Peter Murray-Rust, Peter Murray-Rust, 2002, Data Sci. J..

Standards-based metadata procedures for retrieving data for display or mining utilizing persistent (data-DOI) identifiers

Henry S. Rzepa, Matt J. Harvey, Nicholas J. Mason, 2015, Journal of Cheminformatics.

A stereoselective hydride transfer reaction with contributions from attractive dispersion force control.

H. Rzepa, K. Oliwa, A. White, 2022, Chemical Communications.

Chemical Machine Vision: Automated Extraction of Chemical Metadata from Raster Images

Henry S. Rzepa, Georgios V. Gkoutos, Osei Adjei, 2003, J. Chem. Inf. Comput. Sci..

How long will a blog last? ArchivePress

Henry S. Rzepa, H. Rzepa, 2010 .

Gaussian Job Archive for C20H20Cl6O

Henry S. Rzepa, H. Rzepa, 2014 .

Gaussian Job Archive for C17H28O4

Henry S. Rzepa, H. Rzepa, 2014 .

STMML. A markup language for scientific, technical and medical publishing

Henry S. Rzepa, Peter Murray-Rust, Peter Murray-Rust, 2002, Data Sci. J..

An MNDO SCF-MO study of the mechanism of the benzilic acid and related rearrangements

I. Rajyaguru, H. Rzepa, 1987 .

An MNDO SCF‐MO Study of the Mechanism of the Benzilic Acid and Related Rearrangements

I. Rajyaguru, H. Rzepa, 1988 .

Chemical Markup, XML and the World-Wide Web. 8. Polymer Markup Language

Henry S. Rzepa, Peter Murray-Rust, Nico Adams, 2008, J. Chem. Inf. Model..

Mechanism of diazo-coupling to indoles and effect of steric hindrance on rate-limiting step

H. Rzepa, B. C. Challis, 1975 .

Hückel and Möbius aromaticity and trimerous transition state behaviour in the pericyclic reactions of [10], [14], [16] and [18]annulenes

H. Rzepa, S. Martín-Santamaría, Balasundaram Lavan, 2000 .

Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design.

H. Rzepa, M. Fuchter, J. Calbo, 2017, Journal of the American Chemical Society.

Facilitating the deposit of experimental chemistry data in institutional repositories: Project SPECTRa

Henry S. Rzepa, Peter Murray-Rust, Jim Downing, 2007 .

Chemistry in Bioinformatics

Henry S. Rzepa, Peter Murray-Rust, John B. O. Mitchell, 2005, BMC Bioinformatics.

Quadratic potential functions for the boron trihalides

H. Rzepa, B. Swanson, J. Rafalko, 1979 .

A Tricyclic Aromatic Isomer of Hexasilabenzene

H. Rzepa, D. Scheschkewitz, A. J. White, 2010, Science.

Research Data Management 'Green Shoots' Pilot Programme, Final Reports

Henry S. Rzepa, Torsten Reimer, I Mcardle, 2015 .

Digital Data Repositories in Chemistry and Their Integration with Journals and Electronic Notebooks

M. Harvey, H. Rzepa, N. J. Mason, 2014, J. Chem. Inf. Model..

A study in mauve: unveiling Perkin's dye in historic samples.

H. Rzepa, Micaela M. Sousa, A. Parola, 2008, Chemistry.

Elemental and Molecular Heritage: An Internet-based Display

H. Rzepa, 1998 .

Design, Synthesis, and Evaluation of Inhibitors of Hedgehog Acyltransferase

H. Rzepa, A. Hayes, R. Burke, 2024, Journal of medicinal chemistry.

Unusual regiodivergence in metal-catalysed intramolecular cyclisation of gamma-allenols.

K. K. Hii, Andrew J. P. White, H. Rzepa, 2009, Chemical Communications.

Unusual Regiodivergence in Metal-Catalyzed Intramolecular Cyclization of γ-Allenols.

K. K. Hii, Andrew J. P. White, H. Rzepa, 2010 .

The distortivity of pi-electrons in conjugated boron rings.

H. Rzepa, 2009, Physical chemistry chemical physics : PCCP.

Molecular orbital constraint of interaction coordinates. An approximate quadratic potential function

Y. Yamaguchi, M. Dewar, H. Rzepa, 1978 .