Henry S. Rzepa

Imperial College London

Table 1. Twenty years of publishing journal FAIR data objects and their current curation location
# Article DOIa Year Title Article Data URL/
Data Citationa
Curated version via DOI Comments
0 10.14469/hpc/13929 2001 The Mechanism and Design of Asymmetric Co-Arctate Br+ (Mobius) Atom Transfers Between Alkenes. A Computational Study Archive Article Originally published in Internet J. Chem., 2001
No longer online in original location
1 10.1021/ja043819b 2005 A Computational Analysis of the Ring-Opening Polymerization of rac-Lactide Initiated by Single-Site β-Diketiminate Metal Complexes:  Defining the Mechanistic Pathway and the Origin of Stereocontrol Archive Tables S1, S2 and S3
2 10.1039/b510508k 2005 Double-twist Möbius Aromaticity in a 4n+2 ElectronElectrocyclic Reaction Table S1 Table S1 b
3 10.1021/ol0518333 2005 A Double-Twist Möbius-Aromatic Conformation of [14]Annulene Archive Figure S1 -
4 10.1021/ja061400a 2006 Synthetic, Structural, Mechanistic, and Computational Studies on Single-Site β-Diketiminate Tin(II) Initiators for the Polymerization of rac-Lactide WEO Table S1 Paywall
5 10.1021/ic0519988 2006 A Computational Study of the Nondissociative Mechanisms that Interchange Apical and Equatorial Atoms in Square Pyramidal Molecules Index for 14 WEOs Index for 14 WEOs a
6 10.1021/ic062473y 2007 In Search of the Bailar and Rây−Dutt Twist Mechanisms That Racemize Chiral Trischelates:  A Computational Study of ScIII, TiIV, CoIII, ZnII, GaIII, and GeIV Complexes of a Ligand Analogue of Acetylacetonate WEOa,WEOb,WEOc, WEOd,WEOe, WEOf Index to WEOa-f paywall
7 10.1021/ol703129z 2008 Lemniscular Hexaphyrins as Examples of Aromatic and Antiaromatic Double-Twist Möbius Molecules WEO WEO paywall
8 10.1021/np0705918 2008 Structural Reassignment of Obtusallenes V, VI, and VII by GIAO-Based Density Functional Prediction WEO WEO -
9 10.1021/ja710438j 2008 Intrinsically Chiral Aromaticity. Rules Incorporating Linking Number, Twist, and Writhe for Higher-Twist Möbius Annulenes Archive,WEO1, WEO2, WEO3, WEO4 WEO1, WEO2, WEO3, WEO4 -
10 10.1021/jo801022b 2008 Chiral Aromaticities. AIM and ELF Critical Point and NICS Magnetic Analyses of Möbius-Type Aromaticity and Homoaromaticity in Lemniscular Annulenes and Hexaphyrins Archive, WEO WEO paywalls
11 10.1021/ct8001915 2008 Chiral Aromaticities. A Topological Exploration of Möbius Homoaromaticity Table 1 Table 1 paywalled
12 10.1039/b810147g 2008 A computational investigation of the structure of polythiocyanogen Table 1 Table 1 same
13 10.1039/B810301A 2009 Wormholes in chemical space connecting torus knot and torus link π-electron density topologies Table 1 Table 1 -
14 10.1021/ol901172g 2009 The Chiro-optical Properties of a Lemniscular Octaphyrin Table 1 Table 1 paywall
15 10.1021/jp902176a 2009 The Geometry and Electronic Topology of Higher-Order Charged Möbius Annulenes Table 1 Table 1 paywall
16 10.1039/B911817A 2009 The distortivity of π-electrons in conjugated boron rings Table 1 Table 1 -
17 10.1038/nchem.373 2009 The importance of being bonded Exploratorium Exploratorium =
18 10.1039/B913295C 2009 Unusual regiodivergence in metal-catalysed intramolecular cyclisation of γ-allenols Tables 1 & 2 Tables 1 & 2 -
19 10.1016/j.tetlet.2009.02.228 2009 A dramatic effect of double bond configuration in N-oxy-3-aza Cope rearrangements—a simple synthesis of functionalised allenes Not hosted Table -
20 10.1021/ed800058c 2009 Racemization of Isobornyl Chloride via Carbocations: A Nonclassical Look at a Classic Mechanism Table Table -
21 10.1126/science.1181771 2010 A Tricyclic Aromatic Isomer of Hexasilabenzene Missing Table -
22 10.1021/ol9024259 2010 Stereoselective Synthesis of cis- and trans-2,3-Disubstituted Tetrahydrofurans via Oxonium−Prins Cyclization: Access to the Cordigol Ring System WEO, Archive WEO -
23 10.1021/jo100920e 2010 Successful Computational Modeling of Isobornyl Chloride Ion-Pair Mechanisms WEO WEO Paywall
24 10.1021/jo1002906 2010 Delineating Origins of Stereocontrol in Asymmetric Pd-Catalyzed α-Hydroxylation of 1,3-Ketoesters WEO, Archive WEO paywall
25 10.1038/NCHEM.596 2010 The rational design of helium bonds Redirection WEO -
26 10.1002/chem.201001087 2010 Enantiomerically Pure Alleno–Acetylenic Macrocycles: Synthesis, Solid-State Structures, Chiroptical Properties, and Electron Localization Function Analysis Figure 9 Figure 9 -
27 10.1021/ct100470g 2011 Nature of the Carbon−Sulfur Bond in the Species H−CS−OH Archive, Table Table -
28 10.1039/C0CC04023A 2011 Can 1,3-dimethylcyclobutadiene and carbon dioxide co-exist inside a supramolecular cavity? Table1 Table 1 -
29 10.1021/ol2001705 2011 Design, Synthesis, and Evaluation of a Helicenoidal DMAP Lewis Base Catalyst Archive, WEO WEO -
30 10.1186/1758-2946-3-46 2011 The past, present and future of Scientific discourse Archive, WEO WEO -
31 10.1002/chem.201200547 2012 Silver-Catalysed Enantioselective Addition of O-H and N-H Bonds to Allenes: A New Model for Stereoselectivity Based on Noncovalent Interactions Webtable1 Web Table 1 -
32 10.1021/ma300803b 2012 Experimental and Computational Investigation of the Mechanism of Carbon Dioxide/Cyclohexene Oxide Copolymerization Using a Dizinc Catalyst Archive Table 2, Table 3, Table 4, Table 5, Table 6 and Table 7 -
33 10.1039/C2CC33676F 2012 Verification of stereospecific dyotropic racemisation of enantiopure d and l-1,2-dibromo-1,2-diphenylethane in non-polar media Interactivity box Interactivity box -
34 10.1002/chem.201102942 2013 A Computational Evaluation of the Evidence for the Synthesis of 1,3-Dimethylcyclobutadiene in the Solid State and Aqueous Solution Web Table, Archive Web Table -
36 10.1186/1758-2946-5-6 2013 Chemical datuments as scientific enablers Archive 1, Archive 2, Archive 3, Archive 4, Datument -
37 10.1038/nchem.1751 2013 Equilibrium between a cyclotrisilene and an isolable base adduct of a disilenyl silylene Archive Interactivity box -
38 10.1186/1752-153X-7-94 2013 N-heteroatom substitution effect in 3-aza-cope rearrangements Archive Table 1 -
39 10.1021/jo401146k 2013 Mechanistic Diversity in Thermal Fragmentation Reactions: A Computational Exploration of CO and CO2 Extrusions from Five-Membered Rings Archive, Interactivity box Interactivity box paywall
40 10.1039/C3CC46720A 2013 Epoxidation of bromoallenes connects red algae metabolites by an intersecting bromoallene oxide – Favorskii manifold Interactivity box Interactivity box -
41 10.1021/jo401316a 2013 Mechanistic and Chiroptical Studies on the Desulfurization of Epidithiodioxopiperazines Reveal Universal Retention of Configuration at the Bridgehead Carbon Atoms Archive, Interactivity box Interactivity box [Warning] [blocked]
42 10.1039/C3SC53416B 2014 The Houk–List transition states for organocatalytic mechanisms revisited Archive 1, Archive 2, Archive 3, Archive 4, Archive 5, Archive 6, Archive 7, Table 1, Table 2, Table 3, Table 4, Table 6, Table 7, Table 8 Table 1, Table 2, Table 3, Table 4, Table 5, Table 6, Table 7, Table 8 -
43 10.1021/cs500326e 2014 Catalytic and Computational Studies of N-Heterocyclic Carbene or Phosphine-Containing Copper(I) Complexes for the Synthesis of 5-Iodo-1,2,3-Triazoles Archive 1, Archive 2, Archive 3, Archive 4, Archive 5, Table 1, Table 2, Table 3, Table 4, Table 5 Table 1, Table 2, Table 3, Table 4, Table 5 [Warning] [blocked]
44 10.1002/anie.201405238 2014 N-Heterocyclic Carbene Coordinated Neutral and Cationic Heavier Cyclopropylidenes Archive Imagemap -
45 10.1021/ci500302p 2014 Digital Data Repositories in Chemistry and Their Integration with Journals and Electronic Notebooks WEO 1, WEO 2, Redirect Redirect WEO 1, WEO 2 -
46 10.1002/anie.201407751 2014 A Multiply Functionalized Base-Coordinated GeII Compound and Its Reversible Dimerization to the Digermene Archive Interactivity box -
47 10.1002/anie.201409672 2014 Surfing π Clouds for Noncovalent Interactions: Arenes versus Alkenes Archive Table -
48 10.1021/om501286g 2015 A Molecular Complex with a Formally Neutral Iron Germanide Motif (Fe2Ge2) Archive Table -
49 10.1021/ed500398e 2015 Asymmetric Epoxidation: A Twinned Laboratory and Molecular Modeling Experiment for Upper-Level Organic Chemistry Students Archive WEO -
50 10.1021/jo5022647 2015 Chiroptical Studies on Brevianamide B: Vibrational and Electronic Circular Dichroism Confronted Archive Table -
51 10.1021/acs.joc.5b00205 2015 Modulation of Amide Bond Rotamers in 5-Acyl-6,7-dihydrothieno[3,2-c]pyridines Archive Table -
52 10.1002/jcc.23985 2015 Noncatalytic bromination of benzene: A combined computational and experimental study Archive Table 2 -
53 10.1002/chir.22486 2015 Chiroptical Properties of Streptorubin B: The Synergy Between Theory and Experiment Archive Interactive data table -
54 10.1021/jacs.5b13070 2016 Chemoselective Polymerizations from Mixtures of Epoxide, Lactone, Anhydride, and Carbon Dioxide Archive Collection, Figure 10, Figure 11 -
55 10.1039/C6CC06395K 2016 Stable bromoallene oxides Ref 21 Repository collection -
56 10.1021/acs.joc.6b02008 2016 Epimeric Face-Selective Oxidations and Diastereodivergent Transannular Oxonium Ion Formation-Fragmentations: Computational Modelling & Total Syntheses of 12-Epoxyobtusallene IV, 12-Epoxyobtusallene II, Obtusallene X, Marilzabicycloallene C and Marilzabicycloallene D Ref 35,36 Data Collection, Data Table -
57 10.1021/acs.orglett.7b00642 2017 Total Synthesis of (+)-Lophirone H and Its Pentamethyl Ether Utilizing an Oxonium–Prins Cyclization Ref 29 Data collection -
58 10.1002/anie.201700977 2017 Kinetic Resolution of 2-Substituted Indolines by N-Sulfonylation using an Atropisomeric 4-DMAP-N-oxide Organocatalyst Ref 32 Data Collection -
59 10.1021/acsomega.7b00482 2017 Synthesis and Reactions of 3,3',4,4'-Tetrahydro-1H,1'H-2,2'-spirobi[quinoline] Derivatives Ref 28 Data collection -
60 10.1039/C7SC03595K 2018 Mechanistic insights into boron-catalysed direct amidation reactions Clickable Figures 9-13, Ref 29 Data Collection, FAIR Data Table -
61 10.1002/chem.201800071 2018 Molecular Complexes of Formally Neutral Iron Germanides Motif (Fe3Ge & Fe2Ge): Coordination Chemistry of Mono- and Dicoordinated Germanium(0) Ref 27 Data collection -
62 10.1039/C8GC01797B 2018 Thermal Azide-Alkene Cycloaddition Reactions: Straightforward Multi-gram Access to Δ2-1,2,3-Triazolines in Deep Eutectic Solvents Ref 48 Data collection -
64 10.1039/c8sc04302g 2018 Reversibility and reactivity in an acid catalyzed cyclocondensation to give furanochromanes – a reaction at the ‘oxonium-Prins’ vs ‘ortho-quinone methide cycloaddition’ mechanistic nexus, Ref 22 FAIR Data collection, FAIR Data Table -
65 10.1039/C9OB00607A 2019 Elevated Reaction Order of 1,3,5-tri-tert-butylbenzene Bromination as Evidence of Clustered Polybromide Transition State: a Combined Kinetic and Computational Study Ref 32 FAIR Data collection, FAIR Data Table -
66 10.1002/adsc.201901614 2020 Cycloaddition Reactions of Azides and Electron-Deficient Alkenes in Deep Eutectic Solvents: Pyrazolines, Aziridines and Other Surprises, Ref 20 FAIR Data Collection -
67 10.1002/anie.202006283 2020 Equilibrium Formation of Stable All-Silicon Versions of 1,3-Cyclobutandiyl Ref 28 Data Collection, FAIR Data collection -
68 10.1039/D0CC04190D 2020 Cycloparaphenylene Möbius Trefoils Ref 44 FAIR Data collection, FAIR Data table -
69 10.1038/s41467-021-21433-8 2021 A Thermodynamic assessment of the reported room-temperature chemical synthesis of C2 Ref 11 FAIR Data collection -
70 10.1039/D1CP02056K 2021 Routes involving no free C2 in the DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2 Refs 21,27,28,31,32 FAIR Data collection, FAIR Table S1, FAIR Table S2 -
71 10.1021/acs.joc.0c02998 2021 Diastereopreference of intermediates in aminocatalysis: understanding and application to the chiral resolution of lactols Ref 11 FAIR data collection, FAIR Data table -
72 10.1039/D2CC01136K 2022 A Stereoselective Hydride Transfer Reaction with Contributions from Attractive Dispersion Force Control Refs 5,6 FAIR Data collection, FAIR Data table -
73 10.1039/D2CP01214F 2022 A combined DFT-predictive and experimental exploration of the sensitivity towards nucleofuge variation in zwitterionic intermediates relating to mechanistic models for unimolecular chemical generation and trapping of free C2 and alternative bimolecular pathways involving no free C2 Refs 14,16 FAIR Data collection, FAIR data table -
74 10.1021/acs.jnatprod.2c00749 2022 (±)-Polysiphenol and other Analogues via Symmetrical Intermolecular Dimerizations: a Synthetic, Spectroscopic, Structural and Computational Study Ref 20. FAIR Data collection 1 -
75 10.1021/acs.orglett.2c03152 2022 Pyrimidine nucleosides syntheses by late-stage base heterocyclization reactions Data availability statement FAIR Data collection, FAIR data table -
76 10.26434/chemrxiv-2023-jbb0r 2022 General Synthesis of 3-Azabicyclo[3.1.1]heptanes and Evaluation of Their Properties as Saturated Isosteres Data availability statement FAIR Data collection, FAIR data table -
77 10.1139/cjc-2022-0255 2023 Teaching FAIR in Computational Chemistry: Managing and publishing data using the twin tools of Compute Portals and Repositories Data availability statement FAIR Data collections referenced in article -
78 10.1002/anie.202304246 2023 General Synthesis of 3-Azabicyclo[3.1.1]heptanes and Evaluation of Their Properties as Saturated Isosteres Ref 16. FAIR Data collections referenced in article, FAIR data table -
79 10.1021/acs.inorgchem.3c01506 2023 Syntheses and Characterization of Diverse Main Group, Transition, Lanthanide and Actinide Metal Complexes of Ethyl-3-Oxo-2,3-dihydro-1H-pyrazole-4-carboxylate and Related Bidentate Ligands Ref 50 FAIR Data collections referenced in article -
80 10.1021/acs.joc.3c00585 2023 On the Use of Triarylsilanols as Catalysts for Direct Amidation of Carboxylic Acids Ref 37 FAIR Data collections referenced in article, FAIR data table -
81 10.26434/chemrxiv-2023-vcmcl 2023 SWERN Oxidation. Transition State Theory is OK Ref 17 FAIR Data collections referenced in article, FAIR data table -
82 - 2024 - - - -
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