Henry Rzepa

Q: What Schools Are Affiliated With Henry Rzepa

Henry Rzepa is affiliated with the following schools: Hiroshima University, University of Nottingham, Imperial College London, University of Tübingen

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Henry Rzepa

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Chemistry

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According to Wikipedia, Henry Stephen Rzepa is a chemist and Emeritus Professor of Computational chemistry at Imperial College London. Education Rzepa was born in London in 1950, was educated at Wandsworth Comprehensive School, and then entered the chemistry department at Imperial College London where he graduated in 1971. He stayed to do a Ph.D. on the physical organic chemistry of indoles supervised by Brian Challis.

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Henry Rzepa'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

The Blue Obelisk—Interoperability in Chemical Informatics (2006) (387)
Some influences of fluorine in bioorganic chemistry (1997) (370)
MNDO parameters for third period elements (1978) (294)
Ground states of molecules: Part XLII. Vibrational frequencies of isotopically-substituted molecules calculated using MINDO/3 force constants (1977) (238)
Möbius aromaticity and delocalization. (2005) (236)
Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles (1999) (228)
A Tricyclic Aromatic Isomer of Hexasilabenzene (2010) (194)
Chemical Markup, XML, and the World Wide Web. 4. CML Schema (2003) (190)
Synthetic, structural, mechanistic, and computational studies on single-site beta-diketiminate tin(II) initiators for the polymerization of rac-lactide. (2006) (181)
Ground states of molecules. 40. MNDO results for molecules containing fluorine (1977) (170)
Quadruple bonding in C2 and analogous eight-valence electron species. (2012) (166)
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. (2005) (164)
Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design. (2017) (154)
Chemoselective Polymerizations from Mixtures of Epoxide, Lactone, Anhydride, and Carbon Dioxide. (2016) (151)
The Houk–List transition states for organocatalytic mechanisms revisited (2014) (119)
Design, synthesis, and evaluation of a helicenoidal DMAP Lewis base catalyst. (2011) (116)
One molecule, two atoms, three views, four bonds? (2013) (115)
Chemical Markup, XML and the World-Wide Web. 2. Information Objects and the CMLDOM (2001) (108)
A stable derivative of the global minimum on the Si6H6 potential energy surface. (2011) (105)
GROUND STATES OF MOLECULES. 49. MINDO/3 STUDY OF THE RETRO-DIELS-ALDER REACTION OF CYCLOHEXENE (1978) (105)
Crocker, not Armit and Robinson, begat the six aromatic electrons. (2005) (103)
Calculations of electron affinities using the MNDO semiempirical SCF-MO method (1978) (101)
Experimental and Computational Investigation of the Mechanism of Carbon Dioxide/Cyclohexene Oxide Copolymerization Using a Dizinc Catalyst (2012) (99)
Development of chemical markup language (CML) as a system for handling complex chemical content (2001) (92)
Equilibrium between a cyclotrisilene and an isolable base adduct of a disilenyl silylene. (2013) (87)
Gaseous ions. 4. MINDO/3 calculations for some simple organic cations and for their hydrogen elimination reactions (1977) (86)
Enhancement of the chemical semantic web through the use of InChI identifiers. (2005) (86)
SEMIEMPIRICAL CALCULATIONS OF MOLECULAR VIBRATIONAL FREQUENCIES: THE MNDO METHOD (1978) (86)
Ground states of molecules. 45. MNDO results for molecules containing beryllium (1978) (85)
An x-ray crystallographic, mass spectroscopic, and NMR study of the limonoid insect antifeedant azadirachtin and related derivatives (1987) (85)
Correlation of metal spin state with catalytic reactivity: polymerizations mediated by alpha-diimine-iron complexes. (2006) (85)
Delineating origins of stereocontrol in asymmetric Pd-catalyzed alpha-hydroxylation of 1,3-ketoesters. (2010) (82)
Six questions on topology in theoretical chemistry (2015) (81)
Fluoridation of heteroaromatic iodonium salts—experimental evidence supporting theoretical prediction of the selectivity of the process (2000) (75)
Intrinsically chiral aromaticity. Rules incorporating linking number, twist, and writhe for higher-twist Möbius annulenes. (2008) (74)
Stereoselective synthesis of cis- and trans-2,3-disubstituted tetrahydrofurans via oxonium-prins cyclization: access to the cordigol ring system. (2010) (69)
A study in mauve: unveiling Perkin's dye in historic samples. (2008) (66)
Chemical Markup, XML, and the World Wide Web. 6. CMLReact, an XML Vocabulary for Chemical Reactions (2006) (64)
Contraction and expansion of the silicon scaffold of stable Si6R6 isomers. (2012) (63)
Ground states of molecules. 53. MNDO calculations for molecules containing chlorine (1983) (63)
The preferred conformation of α-fluoroamides (1999) (63)
The nature of the fourth bond in the ground state of C2: the quadruple bond conundrum. (2014) (60)
The Cope rearrangement. MINDO/3 studies of the rearrangements of 1,5-hexadiene and bicyclo[2.2.0]hexane (1977) (59)
N-heterocyclic carbene coordinated neutral and cationic heavier cyclopropylidenes. (2014) (53)
A response to the critical comments on "One molecule, two atoms, three views, four bonds?". (2013) (52)
Catalytic and Computational Studies of N-Heterocyclic Carbene or Phosphine-Containing Copper(I) Complexes for the Synthesis of 5-Iodo-1,2,3-Triazoles (2014) (51)
Structural reassignment of obtusallenes V, VI, and VII by GIAO-based density functional prediction. (2008) (49)
Chemical Markup, XML, and the World Wide Web. 5. Applications of Chemical Metadata in RSS Aggregators (2004) (49)
SPECTRa: The Deposition and Validation of Primary Chemistry Research Data in Digital Repositories (2008) (47)
Enantiomerically pure alleno-acetylenic macrocycles: synthesis, solid-state structures, chiroptical properties, and electron localization function analysis. (2010) (47)
Ground states of molecules. 34. MINDO/3 calculations for nonclassical ions (1977) (46)
The Next Big Thing: From Hypermedia to Datuments (2006) (45)
Silver-catalysed enantioselective addition of O-H and N-H bonds to allenes: a new model for stereoselectivity based on noncovalent interactions. (2012) (44)
Ein stabiles Derivat des globalen Minimums der Si6H6‐Potentialhyperfläche (2011) (43)
Chemical Markup, XML, and the World-Wide Web. 3. Toward a Signed Semantic Chemical Web of Trust (2001) (42)
Low-valent Ge(2) and Ge(4) species trapped by N-heterocyclic gallylene. (2013) (41)
Ring currents in the dismutational aromatic Si6R6. (2010) (40)
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 (1991) (40)
Chemical Markup, XML, and the World Wide Web, 7. CMLSpect, an XML Vocabulary for Spectral Data (2007) (40)
Lemniscular hexaphyrins as examples of aromatic and antiaromatic double-twist Möbius molecules. (2008) (39)
Experimental and Computational Study of β-H Transfer between Cobalt(I) Alkyl Complexes and 1-Alkenes (2004) (39)
The importance of being bonded. (2009) (38)
The vicinal difluoro motif: The synthesis and conformation of erythro- and threo- diastereoisomers of 1,2-difluorodiphenylethanes, 2,3-difluorosuccinic acids and their derivatives (2006) (38)
How Many Water Molecules Does it Take to Dissociate HCl? (2016) (37)
Representation and use of chemistry in the global electronic age. (2004) (37)
An ab initio and MNDO-d SCF-MO computational study of stereoelectronic control in extrusion reactions of R2I–F iodine(III) intermediates† (1999) (35)
Double aromaticity and anti-aromaticity in small carbon rings (2000) (34)
On the determination of the stereochemistry of semisynthetic natural product analogues using chiroptical spectroscopy: desulfurization of epidithiodioxopiperazine fungal metabolites. (2011) (34)
A double-twist Möbius-aromatic conformation of [14]annulene. (2005) (34)
CML: Evolution and design (2011) (34)
Kinetic Resolution of 2-Substituted Indolines by N-Sulfonylation using an Atropisomeric 4-DMAP-N-oxide Organocatalyst. (2017) (34)
A computational study of the mechanism of palladium insertion into alkynyl and aryl carbon–fluorine bonds (2002) (32)
Mechanistic diversity in thermal fragmentation reactions: a computational exploration of CO and CO₂ extrusions from five-membered rings. (2013) (32)
Unusual regiodivergence in metal-catalysed intramolecular cyclisation of gamma-allenols. (2009) (30)
A crystallographic AM1 and PM3 SCF-MO investigation of strong OH ⋯π-alkene and alkyne hydrogen bonding interactions (1994) (29)
Chiral aromaticities. AIM and ELF critical point and NICS magnetic analyses of Mobius-type aromaticity and homoaromaticity in lemniscular annulenes and hexaphyrins. (2008) (28)
Ein Molekül, zwei Atome, drei Ansichten, vier Bindungen? (2013) (28)
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 (2006) (28)
The rational design of helium bonds (2010) (28)
A multiply functionalized base-coordinated Ge(II) compound and its reversible dimerization to the digermene. (2015) (28)
Chemical Markup, XML and the World-Wide Web. 8. Polymer Markup Language (2008) (28)
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 (1990) (27)
Tetrahedral intermediates formed by nitrogen and oxygen attack of aromatic hydroxylamines on acetyl cyanide (1987) (27)
Auranthine, a new benzodiazepinone metabolite of Penicillium aurantiogriseum (1987) (27)
Total Synthesis of (+)-Lophirone H and Its Pentamethyl Ether Utilizing an Oxonium-Prins Cyclization. (2017) (27)
The geometry and electronic topology of higher-order charged Möbius annulenes. (2009) (27)
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. (2007) (27)
Durch ein N‐heterocyclisches Carben koordinierte neutrale und kationische schwere Cyclopropylidenanaloga (2014) (26)
The Application of Chemical Multipurpose Internet Mail Extensions (Chemical MIME) Internet Standards to Electronic Mail and World Wide Web Information Exchange (1998) (26)
The aromaticity and Möbius characteristics of carbeno[8]heteroannulenes and triplet state annulenes. (2002) (26)
STMML. A markup language for scientific, technical and medical publishing (2002) (26)
Braiding a molecular knot with eight crossings. (2017) (26)
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 (1985) (25)
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 (1982) (25)
VChemLab: A Virtual Chemistry Laboratory. The Storage, Retrieval, and Display of Chemical Information Using Standard Internet Tools (1998) (24)
Solid state and theoretical evaluation of β-fluoroethyl esters indicate a fluorine-ester gauche effect (2004) (24)
π Facial hydrogen bonding in the chiral resolving agent (S)-2,2,2-trifluoro-1-(9-anthryl)ethanol and its racemic modification (1991) (23)
MNDO study of ozone and its decomposition into (O2 + 0) (1977) (23)
Twist localisation in single, double and triple twisted Möbius cyclacenes (2000) (23)
A universal approach to web-based chemistry using XML and CML (2000) (23)
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/ (2002) (23)
Surfing π clouds for noncovalent interactions: arenes versus alkenes. (2014) (23)
Mit N‐heterocyclischem Gallylen stabilisierte niedervalente Ge2‐ und Ge4‐Spezies (2013) (22)
Ab initio SCF-MO study of the Staudinger phosphorylation reaction between a phosphane and an azide to form a phosphazene† (1999) (22)
Structural reappraisal of the limonoid insect antifeedant azadirachtin (1985) (22)
Aromaticity rules for cycles with arbitrary numbers of half-twists. (2006) (21)
The Cp*Si+ cation as a stoichiometric source of silicon. (2012) (21)
Scientific publications in XML - towards a global knowledge base (2002) (21)
Molecular orbital constraint of interaction coordinates. An approximate quadratic potential function (1978) (21)
Mechanism of diazo-coupling to indoles and effect of steric hindrance on rate-limiting step (1975) (21)
The chiro-optical properties of a lemniscular octaphyrin. (2009) (21)
X-Ray and SCF–MO model study of the complex formed between N-bromosuccinimide and 1,4-diazabicyclo[2.2.2]octane (1984) (20)
Reductive and oxidative cleavage of 5-phenyl-Δ2-isoxazoline-3-carboxylic acid (1972) (20)
Studies in sigmatropic rearrangements of N-prenylindole derivatives--a formal enantiomerically pure synthesis of tryprostatin B. (2006) (20)
Hyperactive molecules and the World-Wide-Web information system (1995) (20)
The Use of the Free, Open-Source Program Jmol To Generate an Interactive Web Site To Teach Molecular Symmetry (2005) (20)
Theoretical calculations of benzoquinone redox potentials using the COSMO continuum solvation model (1993) (20)
A solid-supported arylboronic acid catalyst for direct amidation. (2019) (19)
The World-Wide Web as a chemical information tool (1997) (19)
Modulation of Amide Bond Rotamers in 5-Acyl-6,7-dihydrothieno[3,2-c]pyridines. (2015) (19)
Successful computational modeling of isobornyl chloride ion-pair mechanisms. (2010) (19)
A Hückel theory perspective on Möbius aromaticity. (2013) (19)
Hückel and Möbius aromaticity and trimerous transition state behaviour in the pericyclic reactions of [10], [14], [16] and [18]annulenes (2000) (18)
Double-twist Möbius aromaticity in a 4n+ 2 electron electrocyclic reaction. (2005) (18)
Nature of the Carbon-Sulfur Bond in the Species H-CS-OH. (2011) (18)
Molecular orbital studies of molecular exciplexes. Part 1: AM1 and PM3 calculations of the ammonia–oxygen complex and its solvation by water (1990) (18)
SemanticEye: A Semantic Web Application to Rationalize and Enhance Chemical Electronic Publishing (2006) (17)
Chemical applications of the World-Wide-Web system (1994) (17)
The Aromaticity of Pericyclic Reaction Transition States. (2007) (17)
A computational study of the nondissociative mechanisms that interchange apical and equatorial atoms in square pyramidal molecules. (2006) (17)
Ringströme im dismutationsaromatischen Si6R6 (2010) (17)
Coordination equilibria between seven- and five-coordinate iron(II) complexes. (2013) (17)
Triterpenoids of the fungus Pisolithus tinctorius (1988) (17)
Equilibrium Formation of Stable All‐Silicon Versions of 1,3‐Cyclobutanediyl (2020) (16)
Communication and re-use of chemical information in bioscience (2005) (16)
Electrostatic vs. orbital control in π-facial diasteroselection: a PM3 SCF-MO study of electrophilic reactivity in 7-methylenenorbornanes (1992) (16)
Mechanistic and Chiroptical Studies on the Desulfurization of Epidithiodioxopiperazines Reveal Universal Retention of Configuration at the Bridgehead Carbon Atoms (2013) (16)
Linking number analysis of a pentadecanuclear metallamacrocycle: a Möbius-Craig system revealed. (2008) (16)
A global resource for computational chemistry (2005) (16)
Chemistry in Bioinformatics (2005) (16)
Möbius aromatics arising from a CCC ring component (2000) (16)
Thermal azide–alkene cycloaddition reactions: straightforward multi-gram access to Δ2-1,2,3-triazolines in deep eutectic solvents (2018) (16)
Chiral Aromaticities. A Topological Exploration of Möbius Homoaromaticity. (2008) (16)
An ab initio computational study of monodentate palladium ligand complexes with Möbius-aromatic chiral character (2002) (15)
X-Ray crystallographic and NMR evidence for a uniquely strong OH ⋯ N hydrogen bond in the solid state and solution (1989) (15)
ADVANCED VRML BASED CHEMISTRY APPLICATIONS : A 3D MOLECULAR HYPERGLOSSARY (1996) (15)
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 (1991) (15)
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 (2000) (15)
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 (1982) (15)
A novel hydrogen-bonded complex formed by reaction between bromine and 1,4-diazabicyclo[2.2.2]octane in dichloromethane solution (1985) (15)
Digital Data Repositories in Chemistry and Their Integration with Journals and Electronic Notebooks (2014) (15)
A new publishing paradigm: STM articles as part of the semantic web (2001) (15)
A Molecular Complex with a Formally Neutral Iron Germanide Motif (Fe2Ge2) (2015) (14)
Möbius and Hückel molecular orbitals arising from CCC components in annulene rings (2000) (14)
Concerted dihydrogen exchange between methanol and formaldehyde: a theoretical study. (1986) (14)
JUMBO - An XML infrastructure for eScience (2008) (14)
Multispectral Chiral Imaging with a Metalens. (2018) (14)
GROUND STATES OF MOLECULES. 51. MNDO (MODIFIED NEGLECT OF DIATOMIC OVERLAP) CALCULATIONS OF KINETIC ISOTOPE EFFECTS (1978) (14)
Möbius and Hückel spiroaromatic systems (2002) (14)
An MNDO SCF-MO study of the mechanism of the benzilic acid and related rearrangements (1987) (14)
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 (1994) (13)
An MNDO SCF-MO study of the mechanism of the Cannizzaro reaction (1985) (13)
Chemical Machine Vision: Automated Extraction of Chemical Metadata from Raster Images (2003) (13)
Tetrahedral intermediates formed during acyl transfer. Reactions of acetyl cyanide (1985) (13)
Thermally induced rearrangement of thiopheniobis(alkoxycarbonyl)methanides (1988) (12)
Can 1,3-dimethylcyclobutadiene and carbon dioxide co-exist inside a supramolecular cavity? (2011) (12)
CML tools and information flow in atomic scale simulations (2005) (12)
GEOMETRY OPTIMISATION AT THE SEMIEMPIRICAL SELF-CONSISTENT-REACTION-FIELD LEVEL USING THE AMPAC AND MOPAC PROGRAMS (1991) (12)
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. (2016) (12)
A chemical collaboratory using Explorer EyeChem and the common client interface (1995) (12)
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 (2004) (12)
MNDO study of transient species: the IR spectrum of benzyne (1979) (11)
Heteroaromatic hydrogen exchange reactions. Part 9. Acid catalysed decarboxylation of indole-3-carboxylic acids (1977) (11)
An Animated Interactive Overview of Molecular Symmetry (2005) (11)
Racemization of Isobornyl Chloride via Carbocations: A Nonclassical Look at a Classic Mechanism. (2010) (11)
Normal modes of 4-aminobenzonitrile (4-ABN). A comparison of PM3 calculations with experimental jet-cooled spectroscopy (1993) (11)
Chemical datuments as scientific enablers (2013) (11)
The past, present and future of Scientific discourse (2011) (11)
The structure of an abietic acid dimer (1986) (11)
Linking number analysis of a self-assembled lemniscular Möbius-metallamacrocycle (2008) (11)
Photooxidation of Resin Acids (1989) (11)
The FAIR Funder pilot programme to make it easy for funders to require and for grantees to produce FAIR Data (2019) (11)
Dissociative pathways and molecular vibrations. Compliance constants and minimum energy coordinates for boron trifluoride and sulfur trioxide (1977) (11)
Möbius bis and tris-spiroaromatic systems. (2003) (10)
An Accessible Method for DFT Calculation of 11B NMR Shifts of Organoboron Compounds. (2018) (10)
Eine mehrfach funktionalisierte Basen‐koordinierte GeII‐Verbindung und ihre reversible Dimerisierung zum Digermen (2015) (10)
A comparison of the MNDO and AM1 SCF-MO energy surfaces for dipolar cycloaddition and [3,3] sigmatropic reactions (1987) (10)
Wormholes in chemical space connecting torus knot and torus link pi-electron density topologies. (2009) (10)
A metadata-driven approach to data repository design (2017) (10)
Verification of stereospecific dyotropic racemisation of enantiopure D and L-1,2-dibromo-1,2-diphenylethane in non-polar media. (2012) (10)
Stereoelectronic influence of fluorine in enzyme resolutions of α-fluoroesters (1994) (9)
An AM1 and PM3 molecular orbital study of the pericyclic reactivity of aryl carbodiimides. (1992) (9)
Synthesis of some thiophenium bis(t-butoxycarbonyl)methylides (1988) (9)
Workflows Allowing Creation of Journal Article Supporting Information and Findable, Accessible, Interoperable, and Reusable (FAIR)-Enabled Publication of Spectroscopic Data (2019) (9)
Novel triterpenoids from the fungus Pisolithus tinctorius (1985) (9)
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) (2005) (9)
Aryl group π-facial electrostatic asymmetry as a contributing factor to chiral resolution on β-cyclodextrin HPLC phases (1992) (9)
PM3 potential energy surfaces for phosphoryl transfer reactions (1989) (9)
MNDO SCF-MO calculations of equilibrium isotope effects (1982) (9)
EyeChem 1.0: a modular chemistry toolkit for collaborative molecular visualization. (1994) (9)
Authentication of Internet-Based Distributed Computing Resources in Chemistry (1999) (8)
Assignment of the structure of dihydrodaphnine diacetate by nuclear Overhauser effect difference spectroscopy (1981) (8)
Cycloaddition Reactions of Azides and Electron‐Deficient Alkenes in Deep Eutectic Solvents: Pyrazolines, Aziridines and Other Surprises (2020) (8)
Electronic Conference on Heterocyclic Chemistry: ECHET96 (1997) (8)
SemanticEye: A Semantic Web Application to Rationalize and Enhance Chemical Electronic Publishing. (2007) (8)
Transition state structure in cycloaddition reactions as a function of ring size and geometry (1991) (8)
Discovering More Chemical Concepts from 3D Chemical Information Searches of Crystal Structure Databases (2016) (8)
A Convenient Method for the Synthesis of N-Hydroxythiobenzamides (C-Arylthiohydroxamic Acids) (1984) (8)
Diheteroarylmethanes. 6.(1) Probing the Electron-Withdrawing Rank of Heteroaryl Groups by Conformational Studies of Push-Pull Ethylenes. Isolation of NH-Enamine Tautomers of alpha,alpha-Diheteroarylacetaldehydes (Heteroaryl = 2-Benzoxazolyl, 2-Benzothiazolyl). (1996) (8)
Noncatalytic bromination of benzene: A combined computational and experimental study (2016) (8)
SPECTRa-T: Machine-Based Data Extraction and Semantic Searching of Chemistry e-Theses (2010) (7)
Electronic and crystallographic structures of trithiadiazepines (1985) (7)
An MCSCF study of the effect of substituents and solvent on the [2 + 2]cycloaddition of tert-butylcyanoketene to phenylethene (1993) (7)
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 (1985) (7)
A comparison of semi-empirical SCF–MO and ab initio energy surfaces for the Beckmann rearrangement (1989) (7)
A PM3 SCF-MO study of the structure and bonding in the cage systems S4N4 and S4N4X (X = N+, N−, S, N2S, P+, C, Si, B− and Al−) (1990) (7)
Studies of imidazole and pyrazole protonation using electrostatically trained neural networks (1995) (7)
An MNDO study of the structures, vibrational frequencies, and ionization energies of the first five poly-ynes (1977) (7)
Standards-based curation of a decade-old digital repository dataset of molecular information (2015) (7)
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 (2015) (7)
Stereospecific control of the citrate synthase mediated synthesis of (2R,3R)-3-fluorocitrate by the relative stabilities of the intermediate fluoroenolates (1994) (7)
Reaction of aromatic nitroso compounds with chemical models of 'thiamine active aldehyde' (2008) (7)
Chiroptical studies on brevianamide B: vibrational and electronic circular dichroism confronted. (2015) (7)
Diastereoselective reactions in glycine templates containing an ent-ardeemin fragment. (2002) (6)
Elemental and Molecular Heritage: An Internet-based Display (1998) (6)
The reaction between tetrasulphur tetranitride (S4N4) and electron-deficient alkynes. A molecular orbital study (1987) (6)
MOLinsight: A web portal for the processing of molecular structures by blind students. (2017) (6)
Hydrogen isotope effects in hydride transfer reactions of formaldehyde and glyoxal. An Ab initio and MNDO SCF-M.O. study (1987) (6)
ChemDig: new approaches to chemically significant indexing and searching of distributed web collections (2002) (6)
2-Acyl thiazolium salts as selective agents for the O-acylation of aromatic hydroxylamines (1991) (6)
Asymmetric Epoxidation: A Twinned Laboratory and Molecular Modeling Experiment for Upper-Level Organic Chemistry Students. (2015) (6)
Rank correlation of AM1 and PM3 derived molecular electrostatic potentials (RACEL) with Hammett σp-parameters (1992) (6)
Transition‐state structures for the reaction between styrene and tbutyl cyanoketene: Theoretical evidence for antarafacial characteristics in a π2 + π2 thermal cycloaddition (1992) (6)
C-substitution reactions of c,n-diaryl nitrones (1983) (6)
Quadratic potential functions for the boron trihalides (1979) (6)
Epoxidation of bromoallenes connects red algae metabolites by an intersecting bromoallene oxide--Favorskii manifold. (2013) (6)
The application of XML languages for integrating molecular resources (2001) (6)
A comparison of semi-empirical and ab initio SCF-MO potential energy surfaces for the reaction of H2C O with R3P CH2 and RP CH2 (1989) (6)
Epoxidation of Alkenes by Peracids: From Textbook Mechanisms to a Quantum Mechanically Derived Curly‐Arrow Depiction (2019) (6)
Gold(I) mediated rearrangement of [7]-helicene to give a benzo[cd]pyrenium cation embedded in a chiral framework. (2014) (6)
N-heteroatom substitution effect in 3-aza-cope rearrangements (2013) (6)
An SCF-MO study of the relative barriers to inversion and to ring opening in three-membered ring carbanions (1987) (6)
A dramatic effect of double bond configuration in N-oxy-3-aza Cope rearrangements—a simple synthesis of functionalised allenes (2009) (6)
An X-ray crystallographic, 1H nuclear magnetic resonance, and MNDO SCF-MO conformational study of o-substituted N-benzylbenzothiohydroxamic acids (1984) (5)
Ground states of molecules. 52. A MNDO SCF-MO study of the coordination of beryllium-indenyl and -fluorenyl complexes (1979) (5)
A MNDO SCF-MO theoretical study of the mechanism of [1,2] migrations in free radicals as a model for coenzyme B12 mediated rearrangement reactions (1983) (5)
An ab initio SCF-MO study of the relative stability of carbonyl imines (R2CO—NR) (1987) (5)
Electronic effects in π-facially stereoselective epoxidation of phenyltrifluoromethylpropenol (1993) (5)
The distortivity of pi-electrons in conjugated boron rings. (2009) (5)
Semantic physical science (2012) (5)
The regiospecific alkylation of amides. MNDO SCF-MO calculations (1983) (5)
A molecular orbital and crystallographic study of the structure and π-facial regioselectivity of 9-chloro-1,4,5,8-tetrahydro-4a,8a-methanonaphthalene (1992) (5)
MNDO SCF-MO calculations of kinetic isotope effects for dehydrochlorination reactions of chloroalkanes (1981) (5)
XML for scientific publishing (2003) (5)
Mono- and Dicoordinate Germanium(0) as a Four-Electron Donor. (2018) (5)
Origins of the Regioselectivity of Cyclopropylcarbinyl Ring Opening Reactions. (1992) (5)
X-Ray crystallographic and theoretical studies of factors affecting the ease of reduction of dioxathiadiazaheteropentalenes (1989) (5)
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 (1994) (5)
Standards-based metadata procedures for retrieving data for display or mining utilizing persistent (data-DOI) identifiers (2015) (5)
JChemTidy: A Tool for Converting Chemical Web Document Collections to an XHTML Representation (2001) (5)
Thermally induced rearrangement of thiopheniobis(alkoxycarbonyl)methanides. A theoretical MNDO SCF-MO study (1988) (5)
Chemical collaboratories using World-Wide Web servers and EyeChem-based viewers. (1995) (5)
Theoretical study of the solvatochromic properties of rhodamines using the AM1 and PM3/COSMO solvation model (1994) (5)
Gaussian Job Archive for C9H8O2 (2013) (4)
ChemSem: An Extensible and Scalable RSS-Based Seminar Alerting System for Scientific Collaboration (2006) (4)
An unusual example of stereoelectronic control in the ring opening of 3,3-disubstituted 1,2-dichlorocyclopropenes (1992) (4)
MoldaNet: a network distributed molecular graphics and modelling program that integrates secure signed applet and Java 3D technologies. (1998) (4)
Reduction of nitrosobenzene by 2-(α-hydroxyethyl)-3,4-dimethylthiazolium Salts (1993) (4)
Visualizing Metal Tris Chelates: Visualizations to Examine the Structure and Symmetry of Metal Tris Chelates: Symmetry Operations, Chirality, and Mechanisms (Bailar Twist and Rây-Dutt) that Racemize the Δ and Λ Isomers (2008) (4)
Enzymatic resolution of bicyclo[4.2.0]oct-2-en-7-ol and the preparation of some polysubstituted bicyclo[3.3.0]octan-2-ones via highly strained tricyclo[4.2.0.01,5]octan-8-ones (1988) (4)
GASEOUS IONS. 4. MINDO 3 CALCULATIONS FOR SOME SIMPLE ORGANIC CATIONS AND FOR R THEIR HYDROGEN ELIMINATION REACTIONS (1978) (4)
Photoelectron spectroscopic study of the thermal decomposition of 2-pyrrolidinone and 2-pyrrolidinethione (1995) (4)
A convenient method for the synthesis of N-hydroxy-thiobenzamides (C-arylthiohydroxamic acids) (1984) (4)
The case for content integrity in electronic chemistry journals: The CLIC project (1995) (4)
A computational investigation of the structure of polythiocyanogen. (2008) (4)
An XML infrastructure for eScience (2004) (4)
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† (1998) (4)
Foliacenes: ab initio modeling of metallocomplexes exhibiting a unique form of 16-electron, metal-induced aromaticity. (2004) (4)
Facilitating the deposit of experimental chemistry data in institutional repositories: Project SPECTRa (2007) (4)
The strongest bond in the universe (2010) (4)
Bispyridyl- and Bisquinolylmenthanes. NMR-based Charge Mapping of the Carbanions and Metal Ligand Properities (1995) (4)
Vibrational spectra of sulphur—nitrogen heterocycles: [S4N3]Cl and [S3N2Cl]Cl (1989) (4)
A robot-based resource discovery tool for adding chemical meta-information and value to web-based documents (2001) (4)
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 (1977) (4)
An SCF-MO study of the dimerisation reaction of hemifullerene (C30H12) to the potential fullerene precursor C60H24 (1994) (3)
Chiroptical properties of streptorubin B: the synergy between theory and experiment. (2015) (3)
The Bürgi–Dunitz angle revisited: a mystery? (2015) (3)
π‐Facial hydrogen bonding in the chiral resolving agent 2,2,2‐trifluoro‐1‐(9‐anthryl)‐ethanol and its racemic modification (1994) (3)
A semantic Grid for molecular science (2008) (3)
An ab initio self-consistent field molecular-orbital study of novel stereoelectronic effects in linear R2S3N2 and cyclic XS3N2 systems (1989) (3)
Prediction of the histidine-95 pKa perturbation in triosephosphate isomerase using an electrostatically trained neural network (SONNIC) (1992) (3)
S 3 -1 (2011) (3)
Isoxazolinyldioxepins. Part 1. Structure–reactivity studies of the hydrolysis of oxazolinyldioxepin derivatives (1989) (3)
Stereoelectronic effects in R–NSN–R systems. An MNDO and ab initio SCFMO study (1988) (3)
Volumes of reaction for the formation of some analogues of tetrahedral intermediates (1987) (3)
A data-oriented approach to making new molecules as a student experiment: AI-enabling FAIR publication of NMR data for organic esters. (2021) (3)
KINISOT. A basic program to calculate kinetic isotope effects using normal coordinate analysis of transition state and reactants. (2015) (3)
The mechanism of phosphoryl to carbonyl migration of amino groups in mixed anhydrides. A MNDO SCF-MO study (1987) (3)
Extracting and re-using research data from chemistry e-theses: the SPECTRa-T project (2008) (3)
C 3 H 3 N 3 (2014) (3)
A theoretical MNDO and AM1 SCF-MO study of dihydrogen transfer reactions (1989) (3)
Bildung Stabiler All‐Silicium Varianten von 1,3‐Cyclobutandiyl im Gleichgewicht (2020) (3)
C 10 H 20 N 1 Na 1 O 6 (2016) (2)
The Amsterdam Manifesto on Data Citation Principles (2013) (2)
Internet-based Computational Chemistry Tools (2002) (2)
A thermodynamic assessment of the reported room-temperature chemical synthesis of C2 (2020) (2)
Capturing penta-coordinate carbon! (Part 2). (2009) (2)
C 14 H 14 (2008) (2)
Rotational isomerism between the and forms of -substituted benzo--methyl hydroxamic acids in strong acid (1981) (2)
Electronic chemistry conferences (1995) (2)
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. (2019) (2)
A kinetic model for the formation of gastric N-nitroso compounds (1982) (2)
Chiral Aziridination of Olefins Using a Chiral Sulfinamide as the Nitrogen Source (2010) (2)
C 9 H 16 Cl 1 N 1 O 6 (2016) (2)
XML and Its Application in Chemistry (2008) (2)
The Internet as a computational chemistry tool (1997) (2)
A computational evaluation of the evidence for the synthesis of 1,3-dimethylcyclobutadiene in the solid state and aqueous solution. (2013) (2)
C 22 H 22 (2007) (2)
The ‘Molecule of the Month’ Website—An Extraordinary Chemistry Educational Resource Online for over 20 Years (2017) (2)
A resource for transforming HTML and molfile documents to XML compliant form (2001) (2)
Crystallographic and PM3-COSMO SCF-MO study of the structure and properties of aryloxy- or arylthio-thiazinones (1994) (2)
FAIR enough? (2)
Full-colour 3D printing of molecular models and orbitals (wavefunctions). (2013) (2)
The gauche effect: seeking evidence by a survey of crystal structures. (2015) (2)
The base catalysed dimerisation of 2-methylpropenol. A MNDO SCF-MO model study of the reaction mechanism (1987) (2)
Asymmetric epoxidation: a twinned laboratory and molecular modelling experiment (2014) (2)
Two-dimensional δ/J-resolved 31P n.m.r. spectroscopy of [bis(diphenylphosphino)methane](trimethylphosphine)chlororhodium(I) (1982) (2)
The World-Wide Web information system: chemical chaos or global scientific enabler? (1995) (2)
A History of Hyperactive Chemistry on the Web: From Text and Images to Objects, Models, and Molecular Components (1998) (2)
The first ever curly arrows. (2012) (2)
The future of electronic journals in chemistry (1995) (2)
Heteroaromatic hydrogen exchange reactions. Part VIII. The ionisation of 1,3-dimethylindolin-2-one (1975) (2)
The weirdest bond of all? Laplacian isosurfaces for [1.1.1]Propellane. (2010) (2)
Chemistry Preprints (2002) (2)
H 3 F 1 O 1 (2015) (2)
C 2 H 4 Br 2 (2012) (2)
A computational study on the ring-opening polymerization of lactide initiated by β-diketiminate metal alkoxides. 2: The origin of heterotactic stereocontrol (2004) (2)
Hydrogen transfer reactions of indoles (1974) (2)
Photodimerization of aromatic resin acids (1991) (2)
InChI As a Research Data Management Tool (2016) (2)
INOR 556-Correlation between metal spin state and catalytic reactivity: Polymerizations mediated by diimine iron complexes (2006) (2)
Open Access and the Chemical Semantic Web (2004) (1)
C 18 H 18 (2014) (1)
A 1H n.m.r. and ab initio SCF-MO study of thiophenium methylides (1984) (1)
Are close H…H contacts bonds? The dénouement! (2011) (1)
Unusual Regiodivergence in Metal-Catalyzed Intramolecular Cyclization of γ-Allenols. (2010) (1)
2-Acyl Thiazolium Salts as Selective Agents for the O-Acylation of Aromatic Hydroxylamines. (1992) (1)
Oxime formation from hydroxylamine and ketone: a (computational) reality check on stage one of the mechanism. (2015) (1)
Chemical MIME Home page (1998) (1)
C 13 H 15 Be 1 N 3 O 3 (2015) (1)
C 13 H 14 N 3 Na 1 O 3 (2015) (1)
Computers 1967-2011: a personal perspective. Part 4. Moore’s Law and Molecules. (2011) (1)
Using Semantically-Enabled Components for Social Web-Based Scientific Collaborations (2010) (1)
Concerted Dihydrogen Exchange Between Methanol and Formaldehyde. A Theoretical Study (1987) (1)
Dihydrogen transfer reactions. An SCF-MO study of the relative energies of the concerted and stepwise pathways (1987) (1)
Stable bromoallene oxides. (2016) (1)
Molecule of the year (month/week)? (2016) (1)
An essentially planar conformation determined for an arylsulphonylurea by low-temperature nuclear Overhauser effect spectroscopy (1988) (1)
CLIC: An Electronic Chemistry Journal (1996) (1)
Gaussian Job Archive for C6H8O13P2(4 (2014) (1)
C 1 H 5 N 1 O 2 (2015) (1)
The blog post as a scientific article: citation management (2012) (1)
C 8 H 12 O 2 (2014) (1)
Tetrahedral or square planar? A ten minute exploration. (2015) (1)
A new way of exploring the directing influence of (electron donating) substituents on benzene. (2015) (1)
ECHET98: Electronic Conference on Heterocyclic Chemistry 1998 (1998) (1)
Erratum: A data-oriented approach to making new molecules as a student experiment: Artificial intelligence-enabling FAIR publication of NMR data for organic esters. (2022) (1)
An Unusual Example of Stereoelectronic Control in the Ring Opening of 3,3‐Disubstituted 1,2‐Dichlorocyclopropenes. (1992) (1)
Re-engineering potential energy surfaces: trapezoidally distorted π2s + π2s thermal cycloaddition/elimination reactions (1998) (1)
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. (1991) (1)
C 1 H 4 (2014) (1)
A stereoselective hydride transfer reaction with contributions from attractive dispersion force control. (2022) (1)
The conformational preference of s-cis amides. (2013) (1)
CHAMP is a HPC Access and Metadata Portal (2022) (1)
Why is the carbonyl IR stretch in an ester higher than in a ketone (2015) (1)
Isoxazolinyldioxepins. Part 2. The partitioning characteristics and the complexing ability of some oxazolinyldioxepin diastereoisomers (1989) (1)
C 12 H 10 (2011) (1)
The conformation of 1,2-difluoroethane (2010) (1)
Demonstration of Professional Preview of FAIR (Findable, accessable, inter-operable and re-usable) NMR Data files using MestreNova and Mpublish. (2016) (1)
Journal innovations – the next step is augmented reality? (2016) (1)
Gaussian Job Archive for C2H7Al (2015) (1)
C 10 H 19 N 2 Na 1 O 8 (2016) (1)
How open is it? (2019) (1)
The Long and Winding Road towards FAIR Data as an Integral Component of the Computational Modelling and Dissemination of Chemistry (2021) (1)
IUPAC specification for the FAIR management of spectroscopic data in chemistry (IUPAC FAIRSpec) – guiding principles (2022) (1)
Streptorubin Synthetic procedure (2015) (1)
C 3 H 5 B 1 N 4 (2013) (1)
Cheletropic elimination of CO and N2: a comparison of the MNDO, AM1, and ab initio SCF-MO methods (1988) (1)
C 25 H 34 Cl 1 N 3 O 1 (2014) (1)
C 1 H 11 N 1 O 5 (2015) (1)
Atom transfer vs. catalytic chain transfer polymerization using a-diimine iron catalysts: Influence of metal spin state on mechanism (2005) (1)
A theoretical MNDO and AM1 SCF-MO study of dihydrogen elimination reactions (1989) (1)
I’ve started so I’ll finish. Mechanism and kinetic isotope effects for protiodecarboxylation of indoles. (2016) (1)
The structure of the hydrogen ion in water. (2010) (1)
C 9 H 9 N 1 O 3 (2015) (1)
C 1 H 3 N 1 O 1 (2010) (1)
Berichtigung: Mit N‐heterocyclischem Gallylen stabilisierte niedervalente Ge2‐ und Ge4‐Spezies (2013) (1)
Stereoselectivities of Proline-Catalyzed Asymmetric Intermolecular Aldol Reactions. (2012) (1)
Blogs, Twitter, Wikis and other on-line tools: the movie! (2011) (1)
The butterfly effect in chemistry: aromaticity on the edge of chaos. (2013) (1)
Pierre and Marie Curie. (2015) (1)
Hierarchical display of Chemical Data in Web Browsers (2000) (1)
How to stop (some) acetals hydrolysing. (2015) (1)
Gaussian Job Archive for C4H6O3 (2013) (1)
Gaussian Job Archive for C9H7NO2 (2013) (1)
Pyrimidine Nucleosides Syntheses by Late-Stage Base Heterocyclization Reactions (2022) (1)
Hyper)activating the chemistry journal. (2009) (1)
Fine-tuning a (hydrogen) bond into symmetry. (2015) (1)
C 1 H 7 N 1 O 3 (2015) (1)
Can a cyclobutadiene and carbon dioxide co-exist in a calixarene cavity? (2010) (1)
An ab initio SCF-MO study of the protonation of the isoelectronic series N2 to BeNe (1985) (1)
C 13 H 14 Be 1 F 1 N 3 O 3 (2015) (1)
Reactions in supramolecular cavities – trapping a cyclobutadiene: ! or ? (2010) (1)
Intersecting paths in molecular energy surfaces. (2014) (1)
re)Use of data from chemical journals. (2010) (1)
C 9 H 15 Cl 1 N 2 O 8 (2016) (1)
C 13 H 17 N 3 O 3 Si 1 (2015) (1)
WWW94 Chemistry Workshop (1994) (1)
It’s penta-coordinate carbon Spock- but not as we know it! (2009) (1)
C 6 H 6 Br 2 (2015) (1)
C 6 H 15 N 1 O 5 (2015) (1)
Following one’s nose: a quadruple bond to carbon. Surely I must be joking! (2010) (1)
The oldest reaction mechanism: updated! (2010) (1)
C 10 H 17 N 1 O 4 (2016) (1)
Are close H…H contacts bonds? (2011) (1)
Oxime formation from hydroxylamine and ketone. Part 2: Elimination. (2012) (1)
Mechanism of the reduction of a carboxylic acid by borane: revisited and revised. (2015) (1)
C 10 H 21 N 2 Na 1 O 6 (2016) (1)
Gaussian Job Archive for CLi6 (2013) (1)
Changing ways of sharing research in chemistry (2013) (1)
C 1 H 9 N 1 O 4 (2015) (1)
Chemical Metadata Standards for the World-Wide Web (1996) (1)
The first curly arrows. The dénouement. (2012) (1)
The nature of the C≡S triple bond (2009) (1)
The π-complex in the benzidine rearrangement: a molecular orbital analysis. (2015) (1)
I've started so I'll finish. The ionisation mechanism and kinetic isotope effects for 1,3-dimethylindolin-2 one (2016) (1)
C 9 H 17 Cl 1 N 2 O 6 (2016) (1)
Experimental evidence for “hidden intermediates”? Epoxidation of ethene by peracid. (2013) (1)
Gaussian Job Archive for C5H8O4 (2014) (1)
Gaussian Job Archive for C20H20O4 (2013) (0)
Gaussian Job Archive for C8H6F3NO4 (2014) (0)
The Dieneone-phenol controversies. (2012) (0)
C 6 H 6 Br 4 (2015) (0)
C 1 Cs 6 (2013) (0)
LEARN Workshop: Embedding Research Data as part of the research cycle (2016) (0)
Celebrating Paul Schleyer: searching for hidden treasures in the structures of metallocene complexes. (2016) (0)
Shorter is higher: the strange case of diberyllium. (2011) (0)
An SCF‐MO Study of the Relative Barriers to Inversion and to Ring Opening in Three‐Membered Ring Carbanions (1987) (0)
Molecular gymnastics in 2+2 cycloadditions. (2011) (0)
C 10 H 10 Fe 1 (2011) (0)
Research data: Managing spectroscopy-NMR. (2016) (0)
C 21 H 32 O 1 S 2 (2015) (0)
The conformation of enols: revealed and explained. (2017) (0)
C 1 H 7 F 3 O 6 S 1 (2015) (0)
Curly arrow pushing: another reality check. (2012) (0)
Cycloparaphenylene Möbius trefoils. (2020) (0)
Is there a difference between a scientific blog and scientific journal (2011) (0)
How does methane invert (its configuration) (2017) (0)
Data-round-tripping: wherein the future? (2010) (0)
Is dicarbon (C2) a molecule of chemical interest (2013) (0)
propofol mono diazirene analogue + 1 explicit acetone in acetone conf1 (2017) (0)
Why is N,O-diphenyl hydroxylamine (PhNHOPh) unknown? (2013) (0)
C 15 H 11 N 3 O 1 S 2 (2008) (0)
Vitamin B12 and the genesis of a new theory of chemistry. (2012) (0)
A (light) introductory tutorial on Research Data Management (in chemistry). (2015) (0)
The direct approach is not always the best: butadiene plus dichlorocarbene (2012) (0)
H 3 Na 1 O 2 (2016) (0)
Looking at bonds in a different way: the Laplacian. (2010) (0)
C 10 H 17 1 (2007) (0)
The first curly arrows…lead to this? (2012) (0)
First, Open Access, then Open (and FAIR) Data, now Open Citations. (2018) (0)
C 10 H 8 S 2 (2014) (0)
C 3 H 6 Mn 1 Na 1 O 4 (2012) (0)
Some examples of open access publications citing managed research data (RDM). (2016) (0)
Single Figure (nano)publications, reddit AMAs and other new approaches to research reporting (2015) (0)
Spotting the unexpected. The hydration of formaldehyde. (2012) (0)
C 72 H 102 Si 6 (2009) (0)
The Amsterdam Manifesto and crystal structures. (2014) (0)
C 9 H 7 N 1 O 2 (2013) (0)
Gaussian Job Archive for ClH5O2 (2015) (0)
Synthesis of Some Thiophenium Bis(t‐butoxycarbonyl)methylides. (1988) (0)
Chemistry with a super-twist: A molecular trefoil knot, part 1. (2010) (0)
“Text” Books in a (higher) education environment. (2012) (0)
Cl 1 F 1 S 2 (2013) (0)
Recent Applications of Hyperactive Chemistry and the World-Wide-Web : Towards an Integrated Chemistry Information Environment (2013) (0)
Blasts from the past. A personal Web presence: 1993-1996. (2014) (0)
Secrets of a university admissions interviewer (2010) (0)
Data-free research data management? Not an oxymoron. (2016) (0)
Multi-centre bonding in the Grignard Reagent (2009) (0)
Disambiguation/provenance of claimed scientific opinion and research. (2014) (0)
Driving the smallest car ever made: a chemical perspective. (2011) (0)
Anatomy of an arrow-pushing tutorial: reducing a carboxylic acid. (2015) (0)
The H4 (2+) dication and its bonding. (2017) (0)
C 5 H 12 B 1 O 3 -1 (2007) (0)
C 22 H 34 Cl 2 Mg 2 O 2 (2013) (0)
Violations. There are none (2011) (0)
C 8 H 12 Be 1 He 1 (2009) (0)
The (CpSi+)-Si-star cation as a stoichiometric source of silicon (2012) (0)
CH⋅⋅⋅π Interactions between methyl and carbonyl groups in proteins: a small molecule check. (2017) (0)
MNDO SCF-MO study of the relative stability of carbonyl imines (R2C=O-NR) (1983) (0)
Moebius Aromaticity and Delocalization (2006) (0)
Refactoring my lecture notes on pericyclic reactions. (2013) (0)
TS for 1,2-epoxidation of 1,3-di-tert-butyl bromoallene, QZVP basis set. (2016) (0)
GAVFIS-dimer-MO (2015) (0)
An orbital analysis of the stereochemistry of the E2 elimination reaction (2012) (0)
A wider look at π-complex metal-alkene (and alkyne) compounds. (2016) (0)
The chirality of Möbius annulenes (2009) (0)
Chemistry preprint servers (revisited). (2016) (0)
Two stories about Open Peer Review (OPR), the next stage in Open Access (OA). (2017) (0)
Transition state models for Baldwin dig(onal) ring closures. (2012) (0)
C 33 H 40 F 1 N 1 O 5 S 2 Si 1 (2008) (0)
C 11 H 19 Cl 2 Na 1 O 5 S 1 (2012) (0)
NSN WFN Def2-TZVPP (2017) (0)
Under the hood of a nano car: the chemistry behind a molecular motor. (2011) (0)
The colour of Monastral blue (part 2). (2011) (0)
C 10 N 10 O 2 S 10 U 1 2 (2008) (0)
Chemistry in an attosecond. (2011) (0)
A modern take on the pericyclic electrocyclic ring opening of cyclobutene. (2011) (0)
Gaussian Job Archive for C10H17Cl (2014) (0)
C 11 H 18 Cl 2 Na 2 O 5 S 1 (2012) (0)
C 18 H 36 N 2 Na 1 O 6 (2015) (0)
The Sn1…Sn2 mechanistic continuum. The special case of neopentyl bromide (2011) (0)
NH4OH, 2 waters RP (2016) (0)
Atropisomerism in Taxol. An apparently simple bond rotation (2011) (0)
C 24 H 20 Mg 2 (2014) (0)
Violations. There are none! Part 2. (2011) (0)
Discovering chemical concepts from crystal structure statistics: The Jahn-Teller effect (2015) (0)
Spotting the unexpected. Anomeric effects involving alkenes (2015) (0)
The largest C-C-C angle? (2016) (0)
C 5 H 7 B 1 (2014) (0)
Shared space (in science). (2012) (0)
HDA-2+4 mechanism, TS, trans, p=NH2. IRC (2018) (0)
C 4 H 5 -1 (2014) (0)
Gaussian Job Archive for C20H20Cl2O6 (2015) (0)
C 39 H 31 P 1 S 3 Si 1 (2013) (0)
C 7 H 14 N 3 1 (2011) (0)
C 9 Cl 1 F 8 N 1 (2008) (0)
Gaussian Job Archive for C11H16CoN3 (2012) (0)
(anti)aromaticity avoided: a tutorial example (2010) (0)
dyotropic protonated O, ion pair TS (2017) (0)
Hexacoordinate carbon as dication, Wiberg bond index = 3.9588 (2017) (0)
Data-round-tripping: moving chemical data around. (2010) (0)
trimethyl silyl enol + Me4N(+).F(-) 5-coordinate intermediate F axial TS (2016) (0)
C 2 H 1 F 3 O 3 S 2 (2009) (0)
Propofol in acetone + 0 explicit acetone conf1 (2017) (0)
Gaussian Job Archive for C6H4N2O3 (2012) (0)
The mystery of the Finkelstein reaction (2015) (0)
Three-for-one: a pericyclic brain teaser. (2014) (0)
C 15 H 16 N 2 O 2 S 1 (2013) (0)
FAIR Research data: Gravitational waves as an example from the astrophysics community. (2017) (0)
Addendum: The rational design of helium bonds (2014) (0)
C 18 H 30 Br 8 (2016) (0)
Catenated atoms and groups. (2016) (0)
Cyclopropenium cyclopentadienide: a strangely neutral ion-pair? (2017) (0)
C 1 F 4 -2 (2016) (0)
A base-coordinated multiply functionalized Ge(II) compound and its reversible dimerization to the corresponding digermene (2014) (0)
C4NMe5 dication Wiberg (2017) (0)
C 1 H 3 B 1 S 1 (2009) (0)
The “White City Trio” – The formation of an amide from an acid and an amine in non-polar solution (updated). (2018) (0)
Gaussian Job Archive for C4H7(2) (2015) (0)
Sharpless epoxidation, enantioselectivity and conformational analysis. (2013) (0)
The conformational analysis of cyclo-octane (2010) (0)
The conformation of cyclohexane (2010) (0)
2-(2-bromo-4,6-bis(trifluoromethyl)phenyl)-4-chloropyridine (2016) (0)
Hypervalency: Is it real? (2010) (0)
biphenyl-44-BN-solvation (2010) (0)
C 38 H 46 Cl 1 Mn 1 N 2 O 3 (2014) (0)
Breakdowns in communication: the two cultures (2011) (0)
One amine cycle, TS3, MeNH2 replacing O bridge, TS3, IRC (2017) (0)
The dimer of SF2: small is beautiful (and weird). (2013) (0)
How many water molecules does it take to ionise HCN/HNC? An NCI exploration. (2015) (0)
A curly-arrow pushing manual (2013) (0)
C 7 H 3 Mn 1 O 6 (2012) (0)
Hexavalent carbon revisited (and undecavalent boron thrown in). (2011) (0)
The mechanism of the Birch reduction. Sequel to benzene reduction. (2012) (0)
CCDC 1563948: Experimental Crystal Structure Determination (2018) (0)
An original chemistry lab from the early 19th century. (2014) (0)
Open Access journal publishing debates – the elephant in the room? (2018) (0)
E2 elimination vs ring contraction: anti-periplanarity in action. (2012) (0)
Tethered Simmons-Smith IRC (2016) (0)
Borate amidation. Product, N to O PT b3lyp+GD3BJ via MeNH2 after amide dissociation -1231.251809 (2018) (0)
More joining up of pieces. Stereocontrol in the ring opening of cyclopropenes. (2012) (0)
What is the approach trajectory of enhanced (super?) nucleophiles towards a carbonyl group? (2016) (0)
C 9 F 9 N 1 (2008) (0)
Hafnium and Niels Bohr (2011) (0)
cu-phthalo-dimer (2011) (0)
Gaussian Job Archive for C6H14O4 (2014) (0)
C 2 H 1 F 3 N 2 (2015) (0)
Gaussian Job Archive for H9IO4 (2015) (0)
C 69 H 57 Cu 3 I 4 N 3 P 3 (2014) (0)
Intermolecular atom-atom bonds in crystals? The O...O case. (2015) (0)
A chiral molecular wire. (2012) (0)
H 12 B 3 N 3 (2010) (0)
Morphing an arrow-pushing tutorial into a dihydrogen bond (2010) (0)
The structure of naphthalene: 1890-1925, and a modern twist. (2015) (0)
C 11 H 20 N 2 (2012) (0)
Cs 1 F 3 (2013) (0)
An MCSCF Study of the Effect of Substituents and Solvent on the (2 + 2) Cycloaddition of tert‐Butylcyanoketene to Phenylethene. (1993) (0)
C 8 H 8 B 2 (2015) (0)
Re-inventing the anatomy of a research article. (2018) (0)
More (blog) connections spotted. Something new about diphenyl magnesium (2014) (0)
What is the best way of folding a straight chain alkane (2014) (0)
Isoelectronic games: the CO analogue of diazirines as an intriguing species? (2015) (0)
Ionizing ultra-strong acids with water molecules. (2015) (0)
Longer is stronger. (2015) (0)
The butterfly effect in chemistry: bimodal bond angles. (2013) (0)
C 1 N 1 1 (2010) (0)
acetyl-2H2O-H2O-497.517153 (2013) (0)
A computed mechanistic pathway for the formation of an amide from an acid and an amine in non-polar solution. (2014) (0)
C 9 H 12 He 1 2 (2009) (0)
BOB cycle, TS5 for catalyst regeneration O-B, amine on amide IRC => TI4 (non-ionic) , TS for loss of water -1083.007681 (2018) (0)
Metametadata: data about data about (chemical) data. (2016) (0)
Transition state models for Baldwin’s rules of ring closure. (2012) (0)
Chemistry (and music) in the Park. (2018) (0)
11B. 15 in CDCl3 (2016) (0)
Discovery based research experiences: gauche effects in group 16 elements. (2016) (0)
C 1 H 12 B 11 -1 (2011) (0)
Managing (open) NMR data: a working example using Mpublish. (2016) (0)
The melting points from benzene to cyclohexane: a prime example of dispersion forces in action? (2010) (0)
No Free C2 Is Involved in the DFT-Computed Mechanistic Model for the Reported Room-Temperature Chemical Synthesis of C2. (2021) (0)
Gaussian Job Archive for C13H16LiN3O4 (2015) (0)
Natural abundance kinetic isotope effects: mechanism of the Baeyer-Villiger reaction. (2015) (0)
Conformational analysis of biphenyls: an upside-down view (2010) (0)
C 14 N 14 S 14 (2008) (0)
Coarctate reactions as a third fundamental organic-mechanistic type. (2013) (0)
Contriving aromaticity from S≡C Triple bonds (2010) (0)
How long will a blog last? ArchivePress (2010) (0)
An unusual [1,6] shift in homotropylium cation exhibiting zones of aromaticity. (2014) (0)
Deviations from tetrahedral four-coordinate carbon: a statistical exploration. (2015) (0)
Monastral: the colour of blue (2011) (0)
What can chemistry learn from photos (2013) (0)
The demographics of a blog readership – updated (2015) (0)
Publishing a procedure with a doi. (2013) (0)
Gaussian Job Archive for C18H18 (2014) (0)
Is CLi6 hypervalent (2013) (0)
Test of JSmol in WordPress: the background story. (2014) (0)
C 3 H 6 O 3 W 1 (2012) (0)
Diheteroarylmethanes. Part 6. Probing the Electron-Withdrawing Rank of Heteroaryl Groups by Conformational Studies of Push-Pull Ethylenes. Isolation of NH-Enamine Tautomers of α,α- Diheteroarylacetaldehydes (Heteroaryl = 2-Benzoxazolyl, 2- Benzothiazolyl). (1996) (0)
C 26 H 27 Cl 1 N 4 O 2 (2011) (0)
An ab initio SCF-MO Study of the Relative Stability of Carbonyl Imines (R2C=O-NR). (1987) (0)
C 2 H 9 N 1 O 4 (2011) (0)
Molecular gymnastics in 2+2 cycloadditions. Two different moves compared. (2011) (0)
CH3F 2- NBO freq Def2-QZVPPD (2017) (0)
C 1 H 2 O 2 S 1 (2010) (0)
WATOC 2017 report. (2017) (0)
Organocatalytic cyclopropanation of an enal: (computational) product stereochemical assignments. (2018) (0)
How do molecules interact with each other (2009) (0)
The colour of purple (2011) (0)
The inner secrets of an ion-pair: Isobornyl chloride rearrangements. (2011) (0)
Volumes of Reaction for the Formation of Some Analogues of Tetrahedral Intermediates. (1988) (0)
Interoperability for Data Repositories. Machine Methods for Retrieving Data for Display or Mining Utilising Persistent (data-DOI) Identifiers (2014) (0)
Secrets of a university tutor: conformational analysis and NMR spectroscopy. (2013) (0)
How does carbon dioxide coordinate to a metal (2017) (0)
A Disrotatory 4n+2 electron anti-aromatic Möbius transition state for a thermal electrocyclic reaction. (2009) (0)
The Fine-tuned principle in chemistry (2009) (0)
C 8 Be 1 He 1 N 4 (2009) (0)
Norbornyl cation, CCSD/Def-TZVPP Optimised geometry (2017) (0)
Happy 25th birthday, WWW. (2014) (0)
C 10 N 10 S 10 (2008) (0)
Data nightmares: B40 and counting its π-electrons (2014) (0)
A pericyclic dichotomy. (2012) (0)
Six vs ten aromatic electrons (2013) (0)
More stereo electronics: the Eschenmoser double fragmentation and guerrilla tutorials. (2015) (0)
Digital repositories. An update. (2012) (0)
C 8 H 16 (2010) (0)
C 8 H 13 Be 1 -1 (2009) (0)
C 14 H 10 N 3 -1 (2009) (0)
H 1 N 2 1 (2010) (0)
Helically conjugated molecules. A follow-up to [144]-annulene. (2013) (0)
Mindless chemistry or creative science (2011) (0)
The conformation of carboxylic acids revealed. (2017) (0)
Aromatic electrophilic substitution. A different light on the bromination of benzene. (2014) (0)
Electronic Conferences on Trends in Organic Chemistry (1998) (0)
The Fragile Web (2009) (0)
Gaussian Job Archive for C4H6B(1 (2013) (0)
C 10 H 13 N 1 O 4 (2013) (0)
Crystal structure mining (2017) (0)
THE PREFERRED CONFORMATION OF ALPHA -FLUOROAMIDES (1999) (0)
C 5 H 13 N 1 O 2 (2012) (0)
C 52 H 74 N 4 O 10 Zn 2 (2014) (0)
C 3 H 3 -1 (2010) (0)
On the importance of Digital repositories in Chemistry (2009) (0)
The butterfly effect in chemistry: Bimodal M~S bonds? (2015) (0)
Gaussian Job Archive for C15H15FN2O2S2 (2013) (0)
Connections in chemistry. Anti-malaria drug ↔ organocatalysis. (2012) (0)
C 7 H 10 Cl 2 N 4 O 2 (2013) (0)
The inner secrets of the DNA structure. (2011) (0)
Harnessing FAIR data: A suggested useful persistent identifier (PID) for quantum chemical calculations. (2018) (0)
Halogen bonds: Part 1. (2014) (0)
Alkene metathesis springs a surprise. (2012) (0)
C 1 H 4 O 2 (2012) (0)
Accessing (raw) chemical data: a peek into the CIF format. (2017) (0)
C 13 H 21 Br 2 Cl 1 O 3 (2016) (0)
C 2 H 6 Cr 2 N 4 (2010) (0)
Woodward’s symmetry considerations applied to electrocyclic reactions. (2013) (0)
H 21 N 1 O 10 (2016) (0)
H 5 Na 1 O 3 (2016) (0)
Why are α-helices in proteins mostly right handed? (2011) (0)
Aromaticity in the benzidine-like π-complex formed from PhNHOPh. (2013) (0)
dyotropic protonated O, ion pair TS , wB98XD/Def2-TZVPPD/SCRF=DCM (2017) (0)
C 9 H 25 N 1 O 3 (2013) (0)
Crocker, Not Armit and Robinson, Begat the Six Aromatic Electrons (2006) (0)
Wavefunction for the lithium electride ROGDAS in a continuum solvent water (2015) (0)
Wordpress blog export, posts from 2006--18 July, 2015. (2015) (0)
The oxidation of alkynes: things are not always what they seem. (2011) (0)
Organocatalytic cyclopropanation of an enal: (computational) mechanistic understanding. (2018) (0)
Using a polar bond to flip: on the knife-edge! (2014) (0)
Expanding on the curious connection between the norbornyl cation and small-ring aromatics. (2017) (0)
Anomeric effects at boron, silicon and phosphorus. (2016) (0)
Global initiatives in research data management and discovery: searching metadata. (2016) (0)
Di-axial elimination of O IRC (2016) (0)
Questions about the (metadata) components of a scientific article. (2019) (0)
The Cyclol Hypothesis for protein structure: castles in the air. (2011) (0)
Di-imide reduction with a twist: A Möbius version. (2012) (0)
C 5 H 8 O 2 S 1 (2013) (0)
Characterizing a tetrahedral intermediate in an acyl transfer reaction: An undergraduate 1H NMR demonstration (1987) (0)
benzene-dianion-alt (2012) (0)
INOR 447-Computational studies on Iron diimine complexes: Understanding the role of metal spin state in catalytic polymerization (2006) (0)
HDA-2+4 mechanism, TS1, cis + HCl, p=NH2 CASSCF(12,12) -1318.29262 (2018) (0)
Peroxydisulfate – “enables a non-enzymatic Krebs cycle precursor” (2017) (0)
C 2 H 3 Be 1 F 3 O 2 (2010) (0)
Conformational restriction involving formyl CH…F hydrogen bonds. (2011) (0)
Quadruple antarafacial delight. (2011) (0)
A stable borylene. An exercise in lateral thinking. (2011) (0)
A computational tool to accurately and quickly predict 19F NMR chemical shifts of molecules with fluorine-carbon and fluorine-boron bonds. (2022) (0)
An exothermic E2 elimination: an unusual intrinsic reaction coordinate. (2012) (0)
More tetrahedral fun. Spherical aromaticity (and other oddities) in N4 and C4 systems (2017) (0)
C 7 H 7 F 3 O 3 S 1 (2014) (0)
Prediction preceding experiment in chemistry – how unlucky was John Kirkwood? (2019) (0)
Conference report: an example of collaborative open science (reaction IRCs). (2017) (0)
C 33 H 31 N 2 O 2 P 1 S 2 (2012) (0)
Ritonavir: a look at a famous example of conformational polymorphism. (2017) (0)
Ring-flipping in cyclohexane in a different light (2012) (0)
Enzymatic Resolution of Bicyclo(4.2.0)oct-2-en-7-ol and the Preparation of Some Polysubstituted Bicyclo(3.3.0)octan-2-ones via Highly Strained Tricyclo(4.2.0.01,5)octan-8-ones. (1988) (0)
Why do flowers such as roses, peonies, dahlias, delphiniums (etc), exhibit so many shades of colours? (2018) (0)
Figure 10. Chemo-Selective Polymerizations Using Mixtures of Epoxide, Lactone, Anhydride and CO2. Figure 13. (2015) (0)
C 9 Br 1 F 9 N 1 -1 (2008) (0)
Gaussian Job Archive for C9H12AlLiO (2015) (0)
The demographics of a blog readership. (2013) (0)
The mechanism of the Birch reduction. Part 1: reduction of anisole. (2012) (0)
Mechanism and kinetic isotope effects for protiodecarboxylation of indoles. (2016) (0)
C 9 H 13 1 (2009) (0)
HDA-2+4 mechanism,TS1, cis + HCl, p=OMe, IRC (2018) (0)
A periodic table for anomeric centres. (2016) (0)
Predicted properties of a candidate for a frozen semibullvalene. (2012) (0)
Non covalent interactions in the Sharpless transition state for asymmetric epoxidation. (2012) (0)
C 8 H 8 (2014) (0)
A to-and-fro of electrons operating in s-cis esters. (2013) (0)
Gaussian Job Archive for C44H58N4O10Zn2 (2014) (0)
Photographs of Chemical Samples, Imperial College (1998) (0)
C 72 H 90 N 8 2 (2009) (0)
Secrets of a university tutor: tetrahedral intermediates. (2012) (0)
Computers 1967-2013: a personal perspective. Part 5. Network bandwidth. (2013) (0)
(Almost) 100 years of Lewis structures: are they still fit for purpose? (2010) (0)
The Electronic Conference on Heterocyclic Chemistry: (CD-ROM Only) (1999) (0)
Pyrophoric metals + the mechanism of thermal decomposition of magnesium oxalate. (2017) (0)
Inside Cover: Enantiomerically Pure Alleno–Acetylenic Macrocycles: Synthesis, Solid‐State Structures, Chiroptical Properties, and Electron Localization Function Analysis (Chem. Eur. J. 32/2010) (2010) (0)
C 52 H 68 B 1 He 1 1 (2009) (0)
Gaussian Job Archive for C10H8N4 (2012) (0)
C 17 H 17 1 (2011) (0)
Stable “unstable” molecules: a crystallographic survey of cyclobutadienes and cyclo-octatetraenes. (2017) (0)
Less is more: the dyotropic rearrangement of ethane (2011) (0)
C 18 H 27 N 1 O 5 (2013) (0)
Understanding the Diastereopreference of Intermediates in Aminocatalysis: Application to the Chiral Resolution of Lactols. (2021) (0)
Gaussian Job Archive for C5H6 (2014) (0)
Imaging vibrational normal modes of a single molecule. (2019) (0)
H 10 F 10 (2016) (0)
The chemistry behind a molecular motor. The four wheels (2011) (0)
The handedness of DNA: an unheralded connection. (2010) (0)
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. (2022) (0)
C 10 H 11 1 (2008) (0)
Benzene. As you have never seen it represented before (2014) (0)
Corrigendum: Low-Valent Ge2 and Ge4 Species Trapped by N-Heterocyclic Gallylene (2013) (0)
grignard-calc-QTAIM (2013) (0)
A Non-nitrogen Containing Morpholine Isostere; an application of FAIR data principles. (2019) (0)
C 6 H 18 N 1 O 5 Ru 1 (2012) (0)
An alternative mechanism for nucleophilic substitution at silicon using a tetra-alkyl ammonium fluoride. (2016) (0)
H 12 B 12 -2 (2011) (0)
Using a polar bond to flip the (stereochemical) outcome of a pericyclic reaction. (2014) (0)
Azane oxide, a tautomer of hydroxylamine. (2016) (0)
Why is mercury a liquid at room temperatures (2014) (0)
C 16 N 16 S 16 (2008) (0)
Molecular illusions and deceptions. Ascending and Descending Penrose stairs. (2011) (0)
C 10 H 18 N 2 (2012) (0)
Does combining molecules with augmented reality have a future (2016) (0)
An example of an extreme gauche effect: FSSF. (2013) (0)
Use-cases for PIDs in Molecular sciences - Exploiting the DataCite schema. (2017) (0)
Kekulé’s vibration: A modern example of its use. (2014) (0)
C 3 H 13 N 1 O 4 (2012) (0)
Towards the ultimate bond (2009) (0)
Dispersion “bonds”: a new example with an ultra-short H…H distance. (2017) (0)
The dawn of organic reaction mechanism: the prequel. (2011) (0)
C 27 H 31 F 6 Fe 1 N 7 O 6 S 2 (2012) (0)
The Bond Slam – a second peek inside. (2017) (0)
Figure 11. Chemo-Selective Polymerizations Using Mixtures of Epoxide, Lactone, Anhydride and CO2 (2015) (0)
Product -1006.528226 (-6.2)10.14469/hpc/3186 (2017) (0)
FAIR data for Hypervalence and octet-expansion in trimethylene-Î»6-sulfane and related species (2017) (0)
Mechanistic morphemes. Perisolvolysis of a cyclopropyl chloride. (2011) (0)
Natural abundance kinetic isotope effects: expt. vs theory. (2015) (0)
C 9 H 7 F 3 O 1 (2012) (0)
500 chemical twists: a (chalk and cheese) comparison of the impacts of blog posts and journal articles. (2016) (0)
Blisteringly bent (quadruple) bonds (2010) (0)
NCI (non-covalent-interaction) analysis for some π-hydrogen bonded systems. (2013) (0)
Gaussian Job Archive for C12H11ClN2 (2014) (0)
The 5σ-confidence level: how much chemistry achieves this? (2014) (0)
Chiroptical spectroscopy of the natural product Steganone. (2015) (0)
C 4 H 10 O 3 S 1 (2012) (0)
A modest test (2012) (0)
Separate reactants-1312.404724 (0.0)10.14469/hpc/3191 (2017) (0)
Cs 1 F 3 2 (2013) (0)
Computational “reality checks” for mechanistic speculations. (2011) (0)
C 6 H 18 Si 6 (2009) (0)
HDA-2+4 mechanism,TS1, cis + HCl, p=CN -1361.132166 (2018) (0)
C 6 H 9 -1 (2012) (0)
π-hydrogen bonds as a function of ring size. (2013) (0)
Reaction coordinates vs Dynamic trajectories as illustrated by an example reaction mechanism. (2017) (0)
Molecular toys: Tetrahedral cavities (2009) (0)
How does one describe the wavefunction for the π-complex formed from PhNHOPh? (2013) (0)
Two new types in the chemical bonding zoo: exo-bonds and hyper-bonds? (2017) (0)
Hydrogen bond strength as a function of ring size. (2013) (0)
Organic Pericyclic Reactions (2017) (0)
3, TPSSH/Def2-TZVPP/SCRF=thf, triplet state (2017) (0)
C 5 H 5 B 1 He 1 2 (2009) (0)
Chemical intimacy: Ion pairs in carbocations (2010) (0)
How to search data repositories for FAIR chemical content and data: SubjectScheme (2017) (0)
Science publishers (and authors) please take note. (2011) (0)
The “Accessible” in FAIR (data). (2019) (0)
Hexacoordinate silicon as dication, Wiberg bond index = 3.2475 (2017) (0)
S(CF)2 WFN (2017) (0)
The Sn2 reaction and the anomaly of carbon. (2012) (0)
Conformational analysis of dibenzodioxaphosphocines by variable temperature 31P{1H} nuclear overhauser effect spectroscopy (1988) (0)
Mechanism of the diazomethane alkylation of a carboxylic acid. (2012) (0)
6-nitro 1,3-dimethyl indolent-2-one (2016) (0)
Aromaticity-induced basicity. (2018) (0)
C 8 H 19 B 1 O 1 (2014) (0)
The shortest known CF…HO hydrogen bond. (2019) (0)
Molecular Modelling for Organic Chemistry (2017) (0)
C 20 H 18 F 6 O 7 S 2 Sn 1 (2009) (0)
C 6 H 3 Mn 1 O 5 (2012) (0)
C 27 H 34 Cl 2 N 2 O 2 (2014) (0)
cis-Butene: a reaction coordinate dissected and methyl flags. (2011) (0)
C 22 H 18 F 6 O 5 Sn 1 (2008) (0)
C 3 H 11 N 1 O 3 (2012) (0)
OC: 4a def2-tzvpp, aldehyde, NO2 conformer -910.859908 (2018) (0)
O-2H2O-solvent (2012) (0)
Collaborative FAIR data sharing. (2016) (0)
C 11 H 16 N 1 O 5 -1 (2012) (0)
A conflation of concepts: Conformation and pericyclic. (2013) (0)
C 18 N 18 S 18 (2007) (0)
Research data and the “h-index”. (2013) (0)
Gaussian Job Archive for C5H5Cl3 (2015) (0)
C 9 F 10 N 1 -1 (2008) (0)
CCDC 1563949: Experimental Crystal Structure Determination (2018) (0)
C 4 H 4 Be 1 He 1 (2009) (0)
The formation of tetrahedral intermediates. (2015) (0)
Interactions responsible for the lowest energy structure of the trimer of fluoroethanol. (2015) (0)
C 1 H 2 O 1 S 1 (2009) (0)
The mechanism of the Birch reduction. Part 2: a transition state model. (2012) (0)
Anapolar ring currents: a [144]-Annulene. (2013) (0)
C 22 N 22 S 22 (2008) (0)
σ-π-Conjugation: seeking evidence by a survey of crystal structures. (2013) (0)
Se(Se)4 Wiberg D2d (2018) (0)
Personal web pages on digital repositories. (2015) (0)
F 3 Kr 1 N 1 (2016) (0)
C 7 H 10 (2011) (0)
C 4 H 9 B 1 O 1 (2007) (0)
C 1 H 5 N 1 Si 2 (2012) (0)
Uncompressed Monovalent Helium (2009) (0)
VSEPR Theory: A closer look at trifluorothionitrile, NSF3. (2016) (0)
σ or π? The ambident nucleophilic reactivity of imines: crystallographic and computational reality checks. (2016) (0)
C 27 H 33 Cl 1 N 2 O 2 (2014) (0)
C 12 H 14 O 1 Sn 1 2 (2008) (0)
C 8 H 13 N 1 2 (2009) (0)
Rate enhancement of the Diels-Alder reaction inside a cavity (2010) (0)
Gaussian Job Archive for C15H10N2O2 (2013) (0)
oxime-guan-NG (2013) (0)
Feist’s acid. Stereochemistry galore. (2013) (0)
Quintuple bonds: part 2 (2010) (0)
Multiple personalities of Magnesium. (2013) (0)
A Theoretical Method for Distinguishing X‐H Bond Activation Mechanisms. (2018) (0)
Tunable bonds looked at in a different way (2010) (0)
C 12 H 12 Cl 1 N 1 O 1 (2013) (0)
C 8 H 9 N 1 O 2 (2013) (0)
FAIR Data in Amsterdam – FAIR data points. (2018) (0)
FAIR data ⇌ Raw data. (2017) (0)
Chemical Markup, XML and the World‐Wide Web. Part 8. Polymer Markup Language. (2009) (0)
C 7 H 10 Br 1 1 (2007) (0)
CH4, Def2-TZBPPD, water, NBO (2017) (0)
A comparison of left and right handed DNA double-helix models. (2015) (0)
C 6 H 10 Br 2 (2012) (0)
Electronic conference on heterocyclic chemistry : June 24-July 22, 1996 (1997) (0)
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 (2004) (0)
Are diazomethanes hypervalent molecules? An attempt into more insight by more “tuning” with substituents. (2017) (0)
C 2 H 5 N 1 O 2 (2011) (0)
single, double, triple Cr-N bonds as anion in CDCl3 (2016) (0)
How should one represent the anion of TosMIC (2013) (0)
Dispersion “bonds” not involving just hydrogen: can it work for F…H? (2017) (0)
Updating a worked problem in conformational analysis. Part 1: the question. (2011) (0)
C 30 H 17 1 (2013) (0)
C 10 H 13 N 5 O 7 P 1 -1 (2011) (0)
C 78 H 23 F 30 N 9 (2008) (0)
Gaussian Job Archive for CH11NO5 (2015) (0)
R-X≡X-R: G. N. Lewis' 100 year old idea. (2015) (0)
The history of Alizarin (and madder). (2018) (0)
The wrong trousers: the anti-Markovnikov addition of borane to 2-methylpropene. (2014) (0)
Real hypervalency in a small molecule. (2016) (0)
propofol bis diazirene analogue + 1 explicit acetone in acetone anti1 (2017) (0)
Anomeric effects at carbon involving lone pairs originating from one or two nitrogens. (2016) (0)
C 2 H 7 N 1 (2011) (0)
Ways to encourage water to protonate an amine: superbasing. (2016) (0)
Dyotropic Ring Expansion: more mechanistic reality checks. (2017) (0)
C 8 H 11 1 (2007) (0)
C 7 H 11 N 3 (2013) (0)
C 1 H 4 -2 (2016) (0)
C 18 H 18 O 1 (2011) (0)
MOLECULAR ORBITAL CONSTRAINT OF INTERACTION COORDINATES, MOCIC: AN APPROXIMATE POTENTIAL FUNCTION (1977) (0)
Alkyne metathesis: a comparison with alkene metathesis. (2012) (0)
s-cis-ester-distance (2013) (0)
C 10 F 9 -1 (2008) (0)
Gaussian Job Archive for C12H10O2 (2013) (0)
C 2 H 7 B 1 O 2 (2010) (0)
The SN1 Mechanism for a third time. Exploration of the intrinsic reaction coordinate. (2011) (0)
C 13 H 33 Cu 3 I 4 N 3 P 3 (2014) (0)
ANUVUD, calculation of unit geometry and NBO analysis (2021) (0)
C 2 N 2 S 2 (2008) (0)
TS3 C-O cleavage -987.113941(+23.4) 10.14469/hpc/1916 IRC 10.14469/hpc/1948 and 10.14469/hpc/3291, from TS to TI. (2017) (0)
Five things you did not know about (fork) handles. (2014) (0)
C 5 H 8 (2010) (0)
Hydronium hydroxide: the why of pH 7. (2016) (0)
Concerted 1,4-addition of thioacetic acid: a (requested) reality check. (2013) (0)
Haloamidines, NN cyclisation , SN2 displacement at N, -1729.172134 (2019) (0)
π-Resonance in amides: a crystallographic reality check. (2015) (0)
C 16 H 17 Al 1 N 2 O 2 S 1 (2007) (0)
The di-anion of dilithium (not the Star Trek variety): Another “Hyper-bond”? (2017) (0)
C 10 H 13 1 (2014) (0)
How many water molecules does it take to ionise HCl (2015) (0)
A molecular sponge for hydrogen storage- the future for road transport? (2020) (0)
Chemistry data round-tripping. Has there been ANY progress? (2013) (0)
C 71 H 112 N 2 Si 3 (2012) (0)
FAIR data for Acid Catalyzed Furanochromane Formation â Stepwise via an Oxonium Prins Reaction or Concerted via a Hetero Diels Alder Reaction? HCl catalyzed cis stereochemistry (2018) (0)
Do marauding electrons go in packs (2010) (0)
Deviations from planarity of trigonal carbon and from linearity of digonal carbon. (2016) (0)
Online validation and comparison of molfile and CML molecular atom-connection descriptors (2003) (0)
C 18 H 36 N 2 O 6 Rb 1 (2015) (0)
The stereochemistry of [8+2] pericyclic cycloadditions. (2011) (0)
Synthesis and Reactions of Benzannulated Spiroaminals: Tetrahydrospirobiquinolines (2017) (0)
Hypervalency: I(CN)7 is not hypervalent! (2010) (0)
F 2 S 2 (2013) (0)
Gaussian Job Archive for C59H93BrN4Si3 (2014) (0)
Gaussian Job Archive for BrH (2015) (0)
Cyclopropanation: the mechanism of the Simmons–Smith reaction. (2014) (0)
C 14 H 8 N 4 (2012) (0)
The “unexpected” mechanism of peroxide decomposition. (2012) (0)
Isoxazolinyldioxepins. Part 2. The Partitioning Characteristics and the Complexing Ability of Some Oxazolinyldioxepin Diastereoisomers. (1989) (0)
C 19 H 23 Na 1 O 7 S 1 (2015) (0)
A search of some major chemistry publishers for FAIR data records. (2019) (0)
Gaussian Job Archive for C7H11F2N3 (2013) (0)
A tourist trip around London Overground with a chemical theme. (2015) (0)
An MNDO SCF‐MO Study of the Mechanism of the Benzilic Acid and Related Rearrangements (1988) (0)
The Benzidine rearrangement. Computed kinetic isotope effects. (2013) (0)
Ammonide: an alkalide formed from ammonia and resembling an electride. (2017) (0)
THE MECHANISM OF DIAZO-COUPLING TO INDOLES AND THE EFFECTS OF STERIC HINDRANCE ON THE RATE-LIMITING STEP (1975) (0)
Earth’s missing chemistry. (2016) (0)
150,000,000 DFT calculations on 2,300,000 compounds! (2013) (0)
HDA-2+4 mechanism,TS2, cis + HCl, p=OMe, IRC (2018) (0)
H 1 Na 1 O 1 (2016) (0)
C 27 H 27 -1 (2007) (0)
C 9 H 13 F 3 O 3 S 1 (2012) (0)
Combichem: an introductory example of the complexity of chemistry (2010) (0)
C 51 H 42 Cu 2 I 3 N 3 P 2 (2014) (0)
Hypervalency: a reality check (2009) (0)
A study of the oxyanion effect in reactions of 2-methyl-2-propen-1-ol (1988) (0)
SiLi6 Def2-TZVPP Wiberg (2017) (0)
From the colour blue to molecular wires (2011) (0)
Thermally Induced Rearrangement of Thiopheniobis(alkoxycarbonyl)methanides. (1988) (0)
The dipole moments of highly polar molecules: glycine zwitterion. (2016) (0)
Full circle with carbon hypervalencies (2009) (0)
Chemo-informatics Activity. Department of Chemistry, Imperial College (2002) (0)
AN X-RAY CRYSTALLOGRAPHIC, PROTON NUCLEAR MAGNETIC RESONANCE, AND MNDO SCF-MO CONFORMATIONAL STUDY OF O-SUBSTITUTED N-BENZYLBENZOTHIOHYDROXAMIC ACIDS (1985) (0)
Bio-renewable green polymers: Stereoinduction in poly(lactic acid) (2010) (0)
Reproducibility in science: calculated kinetic isotope effects for cyclopropyl carbinyl radical. (2015) (0)
Internet Archaeology: Blasts from the past. (2013) (0)
C 8 B 1 He 1 N 4 1 (2009) (0)
H 1 P 2 1 (2007) (0)
Chemistry Resources in the Electronic Age (2005) (0)
Some fun with no-go areas of chemistry: cyclobutadiene. (2011) (0)
A newcomer in the game of how we find and use data. (2014) (0)
And now for something completely different: The art of molecular sculpture. (2010) (0)
C 9 H 12 F 1 1 (2009) (0)
Gaussian Job Archive for FH9O4 (2015) (0)
trimethyl silyl enol + Me4N(+).F(-) TS IRC (2016) (0)
C 19 H 21 N 1 O 2 S 1 (2011) (0)
C 51 H 80 Mg 2 N 4 O 10 (2012) (0)
A periodic table for anomeric centres, this time with quantified interactions. (2016) (0)
link-2-18 (2013) (0)
More is more: the dyotropic rearrangement of 1,2-dibromoethane. (2011) (0)
Hypervalence and octet-expansion in trimethylene-λ6-sulfane and related species. (2017) (0)
Bromoallene, Def2-SVPD 2AgOAc complex C-Br cleavage, TS acetic acid solvent (S) G=-3633.227798 DG = 2.82 (2019) (0)
C 28 H 34 Ag 1 O 6 P 1 (2011) (0)
π-Facial hydrogen bonds to alkenes (revisited): how close can an acidic hydrogen approach? (2017) (0)
A molecular balance for dispersion energy (2016) (0)
VSEPR Theory: A closer look at chlorine trifluoride, ClF3. (2015) (0)
Mechanistic arrow pushing. A proposed addition to its rules. (2013) (0)
RS4 +BJ -1586.552875 (2019) (0)
So near and yet so far. The story of the electrocyclic ring opening of a cyclohexadiene. (2011) (0)
C 42 H 48 Cl 1 Cu 1 I 1 N 5 (2014) (0)
Gaussian Job Archive for C70H114N2Si4 (2015) (0)
Markup Languages and the Datument (2006) (0)
B2(2-,3) (2012) (0)
Blogbooks, e-books and future proofing chemical diagrams. (2011) (0)
Gaussian Job Archive for C21H23N3O3 (2015) (0)
hydroxylamine+acetone-O1-1H2O-6-ring_small (2012) (0)
Organocatalytic cyclopropanation of an enal: Transition state models for stereoselection. (2018) (0)
C 12 N 12 S 12 (2008) (0)
The mechanism of the Benzidine rearrangement. (2013) (0)
Lapis lazuli: the colour of ultramarine. (2011) (0)
The Chirality of Lemniscular Octaphyrins (2009) (0)
A computational study on the ring-opening polymerization of lactide initiated by β-diketiminate metal alkoxides. 1: The mechanism of chain propagation (2004) (0)
Never mind main group “hypervalency”, what about transition metal “hypervalency”? (2018) (0)
Figure 1. The effect of including a D3-dispersion correction on the calculated geometry of the Houk-List transition state, R=Ph. (2013) (0)
The atom and the molecule: A one-day symposium on 23 March, 2016 celebrating Gilbert N. Lewis. (2015) (0)
C 5 H 11 F 3 Li 1 N 1 O 3 S 1 (2015) (0)
C 3 H 1 F 3 O 1 (2015) (0)
Molecules of the Month (1999) (0)
How many water molecules does it take to form ammonium hydroxide from ammonia and water (2016) (0)
Table 2. Basis set superposition errors for R=Ph. (2013) (0)
Transition states for the (base) catalysed ring opening of propene epoxide. (2013) (0)
Examples please of FAIR (data); good and bad. (2018) (0)
C 6 Br 1 F 6 N 1 (2008) (0)
X-ray analysis and absolute configuration determination using porous complexes. (2013) (0)
C 1 H 9 F 3 O 7 S 1 (2015) (0)
The “shocking” Xe-Au bond. (2012) (0)
Modulation of Cis-Trans Amide Bond Rotamers in 5-Acyl-6,7-dihydrothieno[3,2-c]pyridines (2014) (0)
WATOC2014 Conference report. Concepts for Organizing Chemical Knowledge (2014) (0)
Why is the Sharpless epoxidation enantioselective? Part 1: a simple model. (2012) (0)
C-O-cleave (2015) (0)
Perbromate. A riddle, wrapped in a mystery, inside an enigma; but perhaps there is a key. (2012) (0)
Comment on “Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces”: The 7Σ heptet excited states for related molecules. (2020) (0)
Secrets of a university tutor: unravelling a mechanism using spectroscopy. (2013) (0)
Addendum: The importance of being bonded (2014) (0)
C 72 H 54 N 18 -2 (2010) (0)
Conformational analysis and enzyme activity: models for amide hydrolysis. (2009) (0)
Avoided (pericyclic) anti-aromaticity: Reactions of t-butyl-hydroxycarbene. (2013) (0)
VSEPR Theory: Octet-busting or not with trimethyl chlorine, ClMe3. (2017) (0)
C 10 H 7 F 3 N 2 O 3 (2013) (0)
A theoretical mechanistic investigation of asymmetric aziridination by N‐Aryl‐O‐acylhydroxylamines. (2008) (0)
C 1 H 2 F 2 -2 (2016) (0)
Chapter 7 Achieving a Holistic Web in the Chemistry Curriculum (2007) (0)
C 4 H 8 (2011) (0)
The mechanism of silylether deprotection using a tetra-alkyl ammonium fluoride. (2016) (0)
C 22 H 22 O 6 Ru 3 (2011) (0)
HDA-2+4 mechanism, TS, trans, p=Me -847.295935 (2018) (0)
TS2 PT -987.115233 (+22.6) 10.14469/hpc/1877 + amine on NH freq (2018) (0)
C 42 H 60 Mg 1 N 2 O 9 (2010) (0)
Gaussian Job Archive for C17H28O4 (2014) (0)
Identification of a simplest hypervalent hydrogen fluoride anion. (2017) (0)
The Reaction Between Tetrasulfur Tetranitride (S4N4) and Electron-Deficient Alkynes. An MO Study (1988) (0)
HDA-2+4 mechanism, Product, trans + HCl, p=H -1268.877904 (2018) (0)
Beryllocene and Uranocene: The 8, 18 and 32-electron rules. (2011) (0)
WATOC2014 Conference report. Emergent themes. (2014) (0)
C 4 H 2 Br 1 F 1 (2012) (0)
ClMe5 (2+) WFN C3h Def2-TZVPP (2017) (0)
Forking “The most polar neutral compound synthesized” into m-benzyne. (2016) (0)
Benzene: an oscillation or a vibration? (2014) (0)
Thalidomide. The role of water in the mechanism of its aqueous racemisation. (2012) (0)
Gaussian Job Archive for C72H32F36N12 (2013) (0)
Is (hν)3 an allotrope of light (2018) (0)
H 7 At 1 (2010) (0)
One more WATOC 2017 Report. (2017) (0)
C 14 H 22 Br 8 (2015) (0)
Pericyclic assistance for SN-1 solvolysis (2009) (0)
The Chemistry Department at Imperial College London. A history, 1845-2000. (2017) (0)
Does forming a Wheland intermediate disrupt all aromaticity (2013) (0)
Chemistry rich diagrams: do crystal structures carry spin information? Iron-di-imine complexes. (2017) (0)
CH3F 2- NBO freq Def2-QZVPPD, TS for dissociation (2017) (0)
Hidden intermediates in the benzidine rearrangement. The monoprotonated mechanism. (2013) (0)
How many water molecules does it take to ionise HF and HBr (2015) (0)
Gaussian Job Archive for C5H4(2 (2015) (0)
Propofol in acetone + 0 explicit acetone conf0 (2017) (0)
Borate amidation. TS1, N to O PT wB97XD via NH3 carrier reactant -1191.945871 (2018) (0)
Intermediates in oxime formation from hydroxylamine and propanone: now you see them, now you don’t. (2013) (0)
The world ash tree of the computer hardware industry… crystalline silicon from 1854. (2013) (0)
Chemical Bonds at the 21st Century – 2017: the Bond Slam. (2017) (0)
C 15 H 1 Co 6 O 15 -1 (2013) (0)
A connected world (journals and blogs): The benzene dication. (2014) (0)
C 32 H 16 Cu 1 N 8 (2011) (0)
C 36 H 72 K 2 N 4 O 12 (2015) (0)
Bond stretch isomerism. Did this idea first surface 100 years ago (2016) (0)
C 2 H 4 O 1 (2013) (0)
Smoke and mirrors. All is not what it seems with this Sn2 reaction (2019) (0)
I've started so I'll finish. Kinetic isotope effect models for a general acid as a catalyst in the protiodecarboxylation of indoles. (2016) (0)
C 44 H 70 Mg 2 N 4 O 7 (2012) (0)
C 5 H 10 O 1 (2013) (0)
The dark satanic mills (of the industrial revolution (2018) (0)
Mechanism of the solvatochromic reaction of a spiropyran. (2015) (0)
Cover Feature: Epoxidation of Alkenes by Peracids: From Textbook Mechanisms to a Quantum Mechanically Derived Curly‐Arrow Depiction (ChemistryOpen 10/2019) (2019) (0)
A two-publisher model for the scientific article: narrative+shared data. (2013) (0)
What are the highest bond indices for main group and transition group elements (2018) (0)
QR codes and InChI strings. (2012) (0)
Surfing the π-clouds for Non-covalent Interactions: A comparative Study of Arenes versus Alkenes (2014) (0)
C 3 H 29 N 1 O 9 Si 1 (2016) (0)
Gaussian Job Archive for C29H35BN2 (2014) (0)
C 37 H 46 Cl 1 Mn 1 N 2 O 3 (2013) (0)
Stereoselective Synthesis of cis‐ and trans‐2,3‐Disubstituted Tetrahydrofurans via Oxonium—Prins Cyclization: Access to the Cordigol Ring System. (2010) (0)
A nice example of open data (in London). (2017) (0)
Early “curly” (reaction) arrows. Those of Ingold in 1926. (2018) (0)
Gaussian Job Archive for C7H7F3O3S (2014) (0)
A wider look at chlorine trifluoride: crystal structures and data mining. (2016) (0)
Impact factors, journals and blogs: a modern distortion. (2015) (0)
Halogen bonds 4: The strongest (?) halogen bond. (2014) (0)
Hypervalency: Third time lucky? (2010) (0)
C 24 N 24 S 24 (2007) (0)
C 18 H 15 B 1 (2013) (0)
C 28 H 24 O 4 (2011) (0)
C 17 H 24 O 4 (2013) (0)
C 20 H 20 O 4 (2013) (0)
C 15 H 14 O 1 (2014) (0)
C 6 H 20 B 2 N 2 O 4 (2016) (0)
C 15 H 15 N 1 O 1 S 1 (2014) (0)
C 15 H 10 N 2 O 2 (2013) (0)
C 20 H 20 -2 (2008) (0)
C 15 H 22 O 5 (2014) (0)
C 130 H 37 F 50 N 15 (2013) (0)
C 17 H 15 N 1 (2014) (0)
C 5 H 15 N 3 O 3 (2013) (0)
REDUKTIVER UND OXIDATIVER ZERFALL VON 5-PHENYL-DELTA(2)-ISOXAZOLIN-CARBONSAEURE-(3) (1972) (0)
C 20 H 14 (2011) (0)
C 15 H 20 O 2 (2011) (0)
C 18 H 25 N 1 O 4 (2013) (0)
C 120 H 96 O 20 (2010) (0)
F 4 S 2 (2013) (0)
C 24 H 20 (2011) (0)
C 28 H 24 (2011) (0)
C 20 N 20 S 20 (2008) (0)
C 15 H 19 N 1 O 3 S 1 (2008) (0)
C 36 H 24 (2009) (0)
C 39 H 56 N 12 O 20 S 4 (2010) (0)
C 54 H 54 (2007) (0)
C 15 H 25 N 1 O 3 (2012) (0)
C 16 H 24 (2016) (0)
C 14 H 25 B 1 Br 1 Cl 1 F 4 O 4 (2016) (0)
C 15 H 15 N 1 O 2 S 1 (2014) (0)
C 10 H 27 B 1 N 2 O 2 Si 2 (2016) (0)
C 31 H 24 O 1 (2010) (0)
C 20 H 25 N 3 O 1 (2011) (0)
C 52 H 68 Be 1 He 1 (2009) (0)
C 8 H 13 Cl 1 N 2 O 4 (2015) (0)
The roles of water in the hydrolysis of an acetal. (2015) (0)
Full circle. Stereoisomeric transition states for [1,4] pericyclic shifts. (2014) (0)
Mechanisms of carbon monoxide insertion reactions: A reality check on carbonylation of methyl manganese pentacarbonyl (2012) (0)
The history of stereochemical notation: a search for the earliest example. (2012) (0)
Secrets of a university tutor: dissection of a reaction mechanism. Part 2, the stereochemistry. (2012) (0)
Wittig-TS1-anti (2012) (0)
Artemisinin: are stereo-electronics at the core of its (re)activity? (2014) (0)
C 12 H 10 O 2 (2013) (0)
C 45 H 70 N 4 O 9 Zn 2 (2014) (0)
Gaussian Job Archive for FH5O2 (2015) (0)
Gaussian Job Archive for CH4B11Cl11O (2015) (0)
Revisiting (and maintaining) a twenty year old web page: Mauveine: The First Industrial Organic Fine-Chemical. (2017) (0)
Lithiation of heteroaromatic rings: analogy to electrophilic substitution? (2013) (0)
The (+) in D-(+)-glyceraldehyde means it has a positive optical rotation? Wrong! (2019) (0)
Computed conformations of cis-dinaphthylethene 1 (2015) (0)
A mechanistic insight into the boron-catalysed direct amidation reaction. Crystal structure search queries. (2017) (0)
A congruence of concepts: conformations, configurations, amides and enzymes (2014) (0)
Stereoelectronic effects galore: bis(trifluoromethyl)trioxide. (2016) (0)
The Curtius rearrangement. One step or two (2012) (0)
C 21 H 23 N 3 O 3 (2014) (0)
another) WATOC 2017 report. (2017) (0)
CCDC 1563950: Experimental Crystal Structure Determination (2018) (0)
F 3 N 1 S 1 (2016) (0)
Chemistry in the early 1960s: a reminiscence. (2014) (0)
Richer metadata makes content more useful (2019) (0)
Gaussian Job Archive for C18H16O2 (2014) (0)
Caesium trifluoride: could it be made? (2013) (0)
Challenges in reliably representing the chemistry of crystal structures. (2017) (0)
Linking numbers, and twist and writhe components for two extended porphyrins. (2013) (0)
C 33 H 27 Cl 1 Cu 1 I 1 N 3 P 1 (2013) (0)
Hidden intermediates in the (acid catalysed) ring opening of propene epoxide. (2013) (0)
Ammonium tetraphenylborate and the mystery of its π-facial hydrogen bonding. (2017) (0)
4Br2 + 2,4,6-tributylbenzene in CCl4, Product GD3BJ Def2-TZVPP freq -21297.510783 (2018) (0)
What is the (calculated) structure of a norbornyl cation anion-pair in water? (2017) (0)
Solid carbon dioxide: hexacoordinate carbon? (2010) (0)
William Henry Perkin: The site of the factory and the grave. (2013) (0)
Concerted Nucleophilic Aromatic Substitution Mediated by the PhenoFluor Reagent. (2018) (0)
HETEROAROMATIC HYDROGEN EXCHANGE REACTIONS. PART 9. ACID CATALYZED DECARBOXYLATION OF INDOLE-3-CARBOXYLIC ACIDS (1977) (0)
Gravitational fields and asymmetric synthesis (2010) (0)
C 10 H 10 B 1 N 1 (2010) (0)
Hydrogen bonding to chloroform. (2016) (0)
C 2 H 12 B 1 O 4 -1 (2012) (0)
What is the future of books (2011) (0)
Autoionization of hydrogen fluoride. (2016) (0)
ion-pair-QTAIM (2012) (0)
Digital repositories. An update to the update. (2012) (0)
Computers 1967-2011: a personal perspective. Part 3. 1990-1994. (2011) (0)
C 2 H 7 N 1 O 2 (2016) (0)
Molecules of the year? The most polar neutral compound synthesized… (2016) (0)
propofol bis diazirene analogue + 0 explicit acetone in acetone anti1 (2017) (0)
C 22 H 14 (2011) (0)
Department of Chemistry, Imperial College. (1999) (0)
Routes involving no free C2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2. (2021) (0)
First, hexacoordinate carbon – now pentacoordinate oxygen? (2017) (0)
To be cyclobutadiene, or not to be, that is the question? You decide. (2013) (0)
An anomeric effect on steroids (2010) (0)
Transclusions of data into articles (2013) (0)
The hydroboration-oxidation mechanism: An updated look. (2012) (0)
HCl+H2CO-irc (2012) (0)
Secrets of a university lecturer: 1981-1983. (2013) (0)
Hemi-beryllocene (Hexacoordinate beryllium) (2017) (0)
Free energy relationships and their linearity: a test example. (2019) (0)
The stereochemical origins of the Wittig reaction. (2012) (0)
Aromatic electrophilic substitution: a different way of predicting regiospecificity (2009) (0)
Jmol and WordPress: Loading 3D molecular models, molecular isosurfaces and molecular vibrations into a blog (2008) (0)
A tutorial problem in stereoelectronic control. The Tiffeneau-Demjanov rearrangement as part of a prostaglandin synthesis. (2015) (0)
Déjà vu all over again. Are H…H interactions attractive or repulsive? (2011) (0)
C 15 H 27 Cl 8 F 3 O 8 S 1 (2014) (0)
Hypervalent or not? A fluxional triselenide. (2018) (0)
C 7 H 11 1 (2007) (0)
The subtle effect of dispersion forces on the shapes of molecules: benzyl magnesium bromide. (2013) (0)
X-Ray Crystallographic and Theoretical Studies of Factors Affecting the Ease of Reduction of Dioxathiadiazaheteropentalenes. (1989) (0)
A 5-high straight flush of water-ionised acids? (2015) (0)
C 8 H 13 B 1 (2009) (0)
A convincing example of the need for data repositories. FAIR Data. (2015) (0)
CCDC 1551617: Experimental Crystal Structure Determination (2018) (0)
Mobile-friendly solutions for viewing (WordPress) Blogs with embedded 3D molecular coordinates. (2011) (0)
C 7 H 5 N 3 (2010) (0)
π -Resonance in thioamides: a crystallographic "diff" with amides. (2015) (0)
Abstract B165: Structural and biological studies on analogues of the natural product histone methyltransferase inhibitor chaetocin. (2011) (0)
CH3F(2-) nstates=100 (2017) (0)
Spotting the unexpected: Anomeric effects (2009) (0)
Using a polar bond to flip: a follow up project. (2014) (0)
Embedding molecules in blogs: ChemDoodle, WebGL and SVG (2010) (0)
Epoxidation of ethene: a new substituent twist. (2018) (0)
The direct approach is not always the best: ethene + dichlorocarbene (2012) (0)
Norbornyl cation with 8H2O + Cl(-) wB97XD wfn (2017) (0)
C 9 H 24 F 1 N 1 O 1 Si 1 (2016) (0)
Ionizing yet more ultra-strong acids with water molecules. (2015) (0)
A tutorial problem in stereoelectronic control. A Grob alternative to the Tiffeneau-Demjanov rearrangement? (2015) (0)
What is the range of values for a (sp3)C-C(sp3) single bond length? (2012) (0)
The perception of stereochemistry. A challenging case. (2011) (0)
How FAIR are the data associated with the 2017 Molecules-of-the-Year? (2018) (0)
C 12 H 24 Cu 1 Li 1 O 3 (2012) (0)
Metallic carbon nanotori (2011) (0)
Computationally directed synthesis: 2,3-dimethyl-2-butene + NO(+). (2014) (0)
A sideways look at the mechanism of ester hydrolysis. (2013) (0)
C 21 H 21 1 (2007) (0)
The conformational preference of s-cis amides. Ramachandran plots. (2015) (0)
Na2He: a stable compound of helium and sodium at high pressure. (2017) (0)
Validating the chemical literature heritage. Eudesma-1,3-dien-6,13-olide. (2011) (0)
(E)-6-((((E)-4-(4-methylphenyl)but-3-en-1-yl)oxy)methylene)cyclohexa-2,4-dien-1-one (2018) (0)
C 8 H 9 1 (2008) (0)
C 5 H 4 He 1 2 (2009) (0)
s-cis-ester-torsion (2013) (0)
σ or π nucleophilic reactivity of imines? A mechanistic reality check using substituents. (2016) (0)
3D-rendered molecular models on this blog: an update. (2014) (0)
Reproducibility in science: calculated kinetic isotope effects for the Baeyer-Villiger reaction. (2015) (0)
Electronic notebooks: a peek into the future? (2014) (0)
TMS BP86/SVP geom Chloroform pcS 1-4 NMR (2016) (0)
Hypervalence and octet-expansion in sulfur hexafluoride. (2017) (0)
Gaussian Job Archive for C6H7(2) (2014) (0)
Semantically rich molecules (2010) (0)
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(5.2.1.02,6)DEC-8-ENE-3,5-DIONE AND EXO-10-ACETYL- (1985) (0)
Gaussian Job Archive for C4H14N4O2 (2013) (0)
C 9 H 12 O 1 (2013) (0)
Gaussian Job Archive for C13H33Cu3I4N3P3 (2014) (0)
N-2H2O-8-ring-2 (2012) (0)
C 1 Cl 1 F 7 N 1 1 (2016) (0)
Anatomy of an asymmetric reaction. The Strecker synthesis, part 1. (2010) (0)
C 8 H 15 B 1 Cl 1 I 1 O 2 (2007) (0)
A historical detective story: 120 year old crystals (2010) (0)
Silicon drug analogues. (2018) (0)
Understanding the electrophilic aromatic substitution of indole. (2013) (0)
Gaussian Job Archive for C5H4Li2 (2013) (0)
C 13 H 15 N 2 Na 1 O 7 (2012) (0)
C 14 H 11 Cl 1 N 2 O 1 (2015) (0)
Gaussian Job Archive for C47H65NSi2 (2012) (0)
trimethyloxonium + Br(-) TS Def2-TZVPPD (2016) (0)
Secrets of a university tutor. An exercise in mechanistic logic: first dénouement. (2012) (0)
A Digital chemical repository – is it being used? (2010) (0)
Gaussian Job Archive for C28H24O4 (2015) (0)
The ten-electron homologue of semibullvalene. (2012) (0)
The provenance of scientific data – establishing an audit trail. (2017) (0)
C 29 H 30 Cl 2 N 2 O 3 S 2 (2007) (0)
Computers 1967-2011: a personal perspective. Part 1. 1967-1985. (2011) (0)
C 4 H 9 F 3 Li 1 N 1 O 3 S 1 (2015) (0)
Molecules of the year? Pnictogen chains and 16 coordinate Cs. (2016) (0)
C 4 H 10 B 1 O 3 -1 (2007) (0)
A record polarity for a neutral compound (2018) (0)
CH3F 2- NBO freq Def2-QZVPPD, TS for dissociation, SCF=12 (2017) (0)
[Coexistence of a giant ovarian tumor and full-term pregnancy]. (1984) (0)
Gaussian Job Archive for C153H153(1 (2013) (0)
Potential energy surfaces using semi-empirical SCF-MO methods (1990) (0)
Carbobenzene: benzene with a difference (2010) (0)
Could anyone comment on any recent calculated results on the planarity, or lack thereof, of azobenzene? (2015) (0)
Kinetic vs thermodynamic enolization. (2013) (0)
(±)-Polysiphenol and Other Analogues via Symmetrical Intermolecular Dimerizations: A Synthetic, Spectroscopic, Structural, and Computational Study (2022) (0)
OC: 4a def2-tzvpp, nmr(spinspin,mixed) aldehyde, NO2 conformer (2018) (0)
Isoxazolinyldioxepins. Part 1. Structure-Reactivity Studies of the Hydrolysis of Oxazolinyldioxepin Derivatives. (1989) (0)
Laplacian @0.67 for tris(amino)choromethane (2010) (0)
WWMM/CML Framework (2011) (0)
Gaussian Job Archive for C10H8S2 (2014) (0)
To blog or to publish. That is the question. (2010) (0)
Gaussian Job Archive for C12H12ClNO (2013) (0)
The π-complex theory of metal-alkene compounds. (2013) (0)
benzene-0.3 (2010) (0)
London: set to become a National Park City in 2019. (2018) (0)
The Chemistry of the Book of Kells (2019) (0)
The mechanism of diazo coupling: more hidden mechanistic intermediates. (2014) (0)
How does an OH or NH group approach an aromatic ring to hydrogen bond with its π-face? (2016) (0)
C 15 H 18 Cl 1 N 1 O 3 (2013) (0)
Extreme chemical intimacy: the Xe2@C60 ion-pair. (2011) (0)
C 22 H 20 O 8 (2015) (0)
C 1 H 3 F 1 -2 (2016) (0)
An RSS feed of the latest postings (2006) (0)
How is the bromination of alkenes best represented (2012) (0)
OC: TS3, C-C bond formation with di-isopropyl amine present Cl-S,S-S-prolinol =C-Cl -2861.839094 (2018) (0)
Gaussian Job Archive for FH5O5Se (2015) (0)
GROUND STATES OF MOLECULES. 34. MINDO 3 CALCULATIONS FOR NONCLASSICAL IONS (1977) (0)
A Highly tunable molecule (2010) (0)
Mesomeric resonance in substituted benzenes: a crystallographic reality check. (2015) (0)
5Br2 + 2,4,6-tributylbenzene in CCl4, Reactant GD3BJ Def2-TZVPP -26445.899358 (2018) (0)
C 7 H 8 O 1 (2014) (0)
The mechanism (in 4D) of the reaction between thionyl chloride and a carboxylic acid. (2012) (0)
Open publishing FAIR spectra for and by students (2022) (0)
C 26 H 23 N 4 1 (2011) (0)
Anatomy of a simple reaction: the hydration of an alkene. (2011) (0)
s-cis-amide (2013) (0)
2H-Thiopyrans as Intermediates in the Rearrangement of Thiophenium Bisalkoxycarbonylmethylides to Thiophene-2-malonates: The Crystal and Molecular Structures of 2,2-Bis-tert-butoxycarbonyl-5-bromo-2H-thiopyran and 2,2-Bis-tert-butoxyc (1986) (0)
Streptomycin: a case study in the progress of science. (2012) (0)
C 29 H 37 Ag 1 N 1 O 7 P 1 S 1 (2011) (0)
Retrieval and display of Gaussian log files from a digital repository (2014) (0)
Halogen bonds 3: “Nitrogen tri-iodide” (2014) (0)
C 19 H 28 N 9 O 10 P 1 (2012) (0)
C 10 H 12 O 1 S 2 (2013) (0)
Gaussian Job Archive for C6H6Br8 (2015) (0)
Molecule-sized pixels. (2013) (0)
Twenty one years of chemistry-related Java apps: RIP Java? (2017) (0)
Historical detective stories: colourful crystals. (2011) (0)
Gaussian Job Archive for C15H15NOS (2014) (0)
C 11 H 16 Cl 2 O 3 S 1 (2012) (0)
The challenges in curating research data: one case study. (2017) (0)
C 5 Fe 1 O 6 (2011) (0)
C 4 H 8 Br 2 (2012) (0)
Thermally Induced Rearrangement of Thiopheniobis(alkoxycarbonyl)methanides. A Theoretical MNDO SCF-MO Study. (1988) (0)
The Sn2 reaction: followed up. (2012) (0)
The SN-1 Reaction live! (2009) (0)
Patterns of behaviour: serendipity in action for enantiomerisation of F-S-S-Cl (2013) (0)
Long C=C bonds. (2016) (0)
C 6 H 9 Na 1 (2012) (0)
CLi6 Def2-TZVPPD WFN (2017) (0)
C 15 H 26 O 9 Ti 1 (2012) (0)
The status of blogging as scientific communication. (2015) (0)
Hexacoordinate nitrogen as trication (2017) (0)
Br-C-C-Br (2013) (0)
PIDapalooza 2018: the open festival for persistent identifiers. (2017) (0)
The mechanism of ester hydrolysis via alkyl oxygen cleavage under a quantum microscope (2013) (0)
The regiospecificity of di-imide reduction of an alkene. (2012) (0)
Surprises (?) in the addition of HCl to a carbonyl group. (2012) (0)
An Ambimodal Trispericyclic Transition State: the effect of solvation? (2019) (0)
C 11 H 15 1 (2009) (0)
ClMe3 Wiberg Def2-TZVPP (2017) (0)
Updating a worked problem in conformational analysis. Part 2: an answer. (2011) (0)
Dial a molecule: Can new reactions be designed by computer? (2010) (0)
Ribulose-1,5-bisphosphate + carbon dioxide → carbon fixation! (2015) (0)
C 7 H 14 Cl 1 N 3 O 4 (2011) (0)
C 10 H 8 N 4 (2012) (0)
Another Woodward pericyclic example dissected: all is not what it seems. (2013) (0)
C 20 H 25 Na 1 O 6 S 1 (2015) (0)
The chemical Web at 22 and where it might go. (2015) (0)
Gaussian Job Archive for C20H20Cl6O (2014) (0)
C 36 H 44 Cl 1 Mn 1 N 2 O 3 (2013) (0)
Henry Armstrong: almost an electronic theory of chemistry! (2011) (0)
Concerted vs stepwise (Meisenheimer) mechanisms for aromatic nucleophilic substitution. (2013) (0)
Borate amidation. TS1, N to O PT IRC (2018) (0)
C 9 H 16 N 2 (2012) (0)
INOR 352-Computational investigations into the mechanism of Iron diimine catalyzed polymerizations: Examining the catalyst and the role of metal spin state (2006) (0)
A simple pericyclic reaction encapsulating the four thermal selection rules. (2014) (0)
How to tame an oxidant: the mysteries of “tpap” (tetra-n-propylammonium perruthenate). (2012) (0)
Nobelocene: a (hypothetical) 32-electron shell molecule? (2011) (0)
C 2 H 19 N 1 O 9 (2011) (0)
The Preferred Conformation of α-Fluoroamides. (2000) (0)
C 35 H 35 -1 (2007) (0)
C 56 H 89 Br 1 N 2 Si 3 (2013) (0)
C 4 H 6 Be 1 F 4 O 2 (2010) (0)
Why the Sharpless epoxidation is enantioselective (2012) (0)
Modelling the geometry of unbranched alkanes. (2014) (0)
C 10 H 12 Fe 1 (2013) (0)
C 12 H 14 (2012) (0)
Clar islands in a π Cloud (2009) (0)
propofol mono diazirene analogue + 0 explicit acetone in acetone conf1 (2017) (0)
C 3 H 6 I 2 Zn 1 (2014) (0)
Dynamic effects in nucleophilic substitution at trigonal carbon (with Na+) revisited. (2012) (0)
A Mechanism for Creating Chemically Oriented Internet Search Channels (2000) (0)
Secrets of a university tutor: (curly) arrow pushing (2010) (0)
Gaussian Job Archive for C6H10O (2015) (0)
C 24 H 48 I 12 N 8 (2014) (0)
Déjà vu: Pirkle for a third time! (2011) (0)
VSEPR Theory: A closer look at bromine trifluoride, BrF3. (2017) (0)
Impressions of China 2: The colour of porcelain. (2015) (0)
sulfonylated_cat_EN1_charged_conf2.3 B3LYP/6-311++g(d,p) dispersion toluene freq (2017) (0)
Elongating an N-B single bond is much easier than stretching a C-C single bond. (2017) (0)
The Graham reaction: Deciding upon a reasonable mechanism and curly arrow representation. (2019) (0)
An inorganic double helix: SnIP. (2016) (0)
The mechanism of borohydride reductions. Part 1: ethanal. (2015) (0)
86-dibenzo-int (2011) (0)
Unusual Cis ring junction stereochemistry in a lactol derived from photo-oxygenation of abietic acid: An NMR and molecular modeling study (1988) (0)
Chapter 3. Theoretical chemistry (1979) (0)
Mechanism of the Boekelheide rearrangement (2013) (0)
C 11 H 12 N 2 O 1 (2009) (0)
The solvation of ion pairs. (2014) (0)
Scalemic molecules: a cheminformatics challenge! (2011) (0)
The NMR spectra of methano[10]annulene and its dianion. The diatropic/paratropic inversion. (2013) (0)
How to predict the regioselectivity of epoxide ring opening. (2013) (0)
C 9 H 13 S 1 1 (2014) (0)
The thermodynamic energies of left and right handed DNA. (2011) (0)
Gaussian Job Archive for C6H6Br2 (2015) (0)
Trimethylenemethane Ruthenium benzene (2012) (0)
C 26 H 31 Cl 1 N 4 O 4 (2011) (0)
Evaluation of the Broyden-fletcher-Goldfarb-Shanno (BFGS) variable metric method in geometry optimisation using semi-empirical SCF-MO procedures (1988) (0)
Trigonal bipyramidal or square pyramidal: Another ten minute exploration. (2014) (0)
Be2 triplet excited state (2017) (0)
Gaussian Job Archive for C65H98ClGeN3Si2 (2014) (0)
The importance of being complete. (2011) (0)
A (very) short history of shared-electron bonds. (2013) (0)
Ten years on: Jmol and WordPress. (2018) (0)
C 8 H 17 N 3 O 1 (2013) (0)
PIDapalooza 2018. A conference like no other (2018) (0)
Spotting the unexpected. The trifluoromeric effect in the hydration of the carbonyl group. (2012) (0)
C 35 H 41 Cl 1 Cu 1 I 1 N 2 (2011) (0)
Non-covalent interactions (NCI): revisiting Pirkle (2010) (0)
Mechanism of the Lithal (LAH) reduction of cinnamaldehyde. (2015) (0)
C 64 H 32 Cu 2 N 16 (2011) (0)
Hypervalence revisited. The odd case of hexamethyl selenium. (2017) (0)
Hypervalent Helium – not! (2018) (0)
WebCite and Jmol (2010) (0)
George Olah and the norbornyl cation. (2017) (0)
The “hydrogen bond”; its early history. (2016) (0)
Amides and inverting the electronics of the Bürgi–Dunitz trajectory. (2014) (0)
Tetrahedral Intermediates Formed by Nitrogen and Oxygen Attack of Aromatic Hydroxylamines on Acetyl Cyanide. (1988) (0)
Octet expansion and hypervalence in dimethylidyne-λ6-sulfane. (2017) (0)
C 18 H 23 N 1 O 3 (2013) (0)
C 4 H 6 N 1 O 3 S 1 -1 (2013) (0)
Why diphenyl peroxide does not exist. (2013) (0)
Kinetic vs Thermodynamic control. Subversive thoughts for electrophilic substitution of Indole. (2013) (0)
Open science and the chemistry lab of the future. (2017) (0)
CH3F(2-) NBO, freq Def2-QZVPPD basis (2017) (0)
Reduction of Nitrosobenzene by 2-(α-Hydroxyethyl)-3,4- dimethylthiazolium Salts. (1993) (0)
Wild flowers in West London. (2017) (0)
The mysteries of stereoinduction. (2010) (0)
Chemistry 4D-Draw 2.0 for Macintosh (1995) (0)
σ or π nucleophilic reactivity of imines? A mechanistic twist emerges. (2016) (0)
Confirming the Fischer convention as a structurally correct representation of absolute configuration. (2012) (0)
The first ever curly arrows. And now for something completely different. (2012) (0)
C 15 H 15 -1 (2008) (0)
Gaussian Job Archive for C4H8O2 (2014) (0)
A better model for the mechanism of Lithal (LAH) reduction of cinnamaldehyde (2015) (0)
A golden age for (computational) spectroscopy. (2012) (0)
A molecule with an identity crisis: Aromatic or anti-aromatic? (2009) (0)
What’s in a name? Carbenes: a reality check. (2016) (0)
More simple experiments with crystal data. The pyramidalisation of nitrogen. (2015) (0)
C23 H28 O7 (2008) (0)
I've started so I'll finish. The mechanism of diazo coupling to indoles - forty (three) years on! (2015) (0)
C 14 H 12 Br 2 (2012) (0)
C 2 H 6 O 5 Ru 1 (2012) (0)
The mechanism of the Baeyer-Villiger rearrangement. (2012) (0)
C 8 H 12 B 1 He 1 1 (2009) (0)
A modern take on pericyclic sigmatropic migrations. (2011) (0)
Molecule of the year? “CrN123”, a molecule with three different types of Cr-N bond. (2016) (0)
Are diazomethanes hypervalent molecules? Probably, but in an unexpected way! (2017) (0)
Kinetic isotope effect models as a function of ring substituent for indole-3-carboxylic acids and indolin-2-ones. (2016) (0)
C 10 H 14 (2013) (0)
Dispersion “bonds” not involving hydrogen. A Cl…Cl candidate? (2017) (0)
More stereoelectronics galore: hexamethylene triperoxide diamine. (2016) (0)
Janus mechanisms (the past and the future): Reactions of the diazonium cation. (2010) (0)
Yes, no, yes. Computational mechanistic exploration of (nickel-catalysed) cyclopropanation using tetramethylammonium triflate. (2015) (0)
C 58 H 53 F 3 O 8 P 2 Pd 1 S 1 (2010) (0)
Deuteronium deuteroxide. The why of pD 7.435. (2016) (0)
Gaussian Job Archive for FH7O3 (2015) (0)
Enantioselective epoxidation of alkenes using the Shi Fructose-based catalyst. An undergraduate experiment. (2014) (0)
Text-books and the bromination of ethene. (2012) (0)
OC CCSD(T)/Def2-TZVPP G=-112.070113 (2019) (0)
The SN1 Reaction- revisited (2009) (0)
Abstracts of the 12th IIS (UK Group) Symposium (2003) (0)
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. (1994) (0)
C 8 H 18 1 (2012) (0)
C 15 H 21 N 1 O 1 S 1 (2014) (0)
OC: 4b NMR(spinspin,mixed) def2-tzvpp (2018) (0)
Imine + peracetic acid, pi attack IRC (2016) (0)
C 10 H 14 O 1 (2014) (0)
Choreographing a chemical ballet: what happens if you change one of the actors? (2020) (0)
A modern take on pericyclic cycloaddition. Dimerisation of cis-butene (2011) (0)
C 55 H 47 F 3 O 8 P 2 Pd 1 S 1 (2010) (0)
Forming a stabilized m-benzyne. (2017) (0)
Dispersion-induced triplet aromatisation? (2019) (0)
Di-axial , ion pair isomerisation TS (2016) (0)
Buses (and dyotropic rearrangements) always come in threes. (2011) (0)
The price of information: Evaluating big deal journal bundles (2014) (0)
C 25 H 25 1 (2008) (0)
C 25 H 33 N 3 O 1 (2014) (0)
Secrets revealed for conjugate addition to cyclohexenone using a Cu-alkyl reagent. (2012) (0)
Oxane oxide: a tautomer of hydrogen peroxide. (2016) (0)
The solvation of chloride anion by water molecules (2017) (0)
Supporting information: chemical graveyard or invaluable resource for chemical structures. (2017) (0)
A visualization of the anomeric effect from crystal structures. (2015) (0)
9: x-ray conformation methanol TS Def2-TZVPPD BF4 ion pair, bottom face (2016) (0)
Cr4 aromaticity? singlet (2017) (0)
Global Instructional Chemistry (1998) (0)
Frozen Semibullvalene: a holy grail (and a bis-homoaromatic molecule). (2012) (0)
The strangely attractive conformation of C17H36. (2013) (0)
C 10 H 12 N 1 1 (2009) (0)
Chiroptical properties of streptorubin B (2014) (0)
Au and Pt π-complexes of cyclobutadiene. (2013) (0)
C 4 H 4 B 1 He 1 1 (2009) (0)
Hunt the charge: the Cheshire cat of chemistry (2011) (0)
Table 1. Transition state energies (R=Ph) calculated using the Houk-List method (2013) (0)
The mechanism of the Birch reduction. Part 3: reduction of benzene (2012) (0)
A short history of molecular modelling: 1860-1890. (2015) (0)
Joining up the pieces. Peroxidation of ethyne. (2012) (0)
Gaussian Job Archive for C13H15N3O2S (2015) (0)
Reductive ozonolysis: the interesting step. (2012) (0)
Gaussian Job Archive for BrH9O4 (2015) (0)
A short non-bonding H…H interaction (continued) (2013) (0)
Conformational analysis of cyclotriborazane (2010) (0)
A sea-change in science citation? The Wikipedia Science conference. (2015) (0)
Do electrons prefer to move in packs of 4, 6 or 8 during proton exchange in a calixarene? (2011) (0)
Hydrogen capture by boron: a crazy reaction path! (2017) (0)
C 14 H 25 Br 1 Cl 1 O 4 1 (2016) (0)
Proton abstraction from 1: X=OH (2018) (0)
C 12 H 12 Ti 1 (2016) (0)
Electrides (aka solvated electrons). (2015) (0)
Blasts from the past and present: altmetrics. (2013) (0)
C 8 H 8 2 (2009) (0)
Exploring the electrophilic directing influence of heteroaromatic rings using crystal structure data mining. (2016) (0)
Pentavalent nitrogen and boron (2009) (0)
C 24 H 12 2 (2014) (0)
Molecule orbitals as indicators of reactivity: bromoallene. (2016) (0)
benzidine-HCl-33 (2013) (0)
hydroxylamine+acetone-N-2H2O-8-ring_small (2012) (0)
C 14 H 15 Fe 1 N 1 O 4 (2010) (0)
C 7 H 17 N 3 Na 1 O 1 (2012) (0)
Steve Jobs and chemistry: a personal recollection. (2011) (0)
Gaussian Job Archive for C6H8LiNO (2013) (0)
Gaussian Job Archive for C39H31PS3Si (2013) (0)
Chemicalizing a blog. (2011) (0)
Ground States of Molecules. 52.' A MNDO SCF-MO Study of the Coordination of -1ndenyl and -Fluosenyl Complexes (1979) (0)
Linear HCSCH WFN (2017) (0)
A Crystallographic, AM1 and PM3 SCF-MO Investigation of Strong OH. times.××π-Alkene and Alkyne Hydrogen Bonding Interactions. (2010) (0)
The formation of cyanohydrins: re-writing the text books. ! or ? (2011) (0)
The geometries of 5-coordinate compounds of group 14 elements. (2016) (0)
Curating a nine year old journal FAIR data table. (2017) (0)
Tetrahedral carbon and cyclohexane. (2018) (0)
2-(2-Bromo-4,6-bis(perfluorobutyl)phenyl)-4-(dimethylamino)-pyridine-N-oxide (2016) (0)
Gaussian Job Archive for C7H5ClO2 (2015) (0)
Triple metal delight (2011) (0)
7-ring-amides (2014) (0)
Imaging normal vibrational modes of a single molecule of CoTPP: a mystery about the nature of the imaged species. (2019) (0)
The π-π stacking of aromatic rings: what is their closest parallel approach? (2017) (0)
C 38 H 22 N 4 S 4 (2009) (0)
Quintuple bonds: resurfaced. (2016) (0)
Mechanism of the Van Leusen reaction. (2013) (0)
The conformation of acetaldehyde: a simple molecule, a complex explanation? (2015) (0)
A form of life that can stably store genetic information using a six-letter, three-base-pair alphabet? (2017) (0)
The mysterious (aromatic) structure of n-Butyl lithium. (2013) (0)
C 18 H 30 Br 6 (2016) (0)
The smallest C-C-C angle? (2016) (0)
Research Data Management 'Green Shoots' Pilot Programme, Final Reports (2015) (0)
Cyclopentadiene: a hydrocarbon at the crossroads of … (2012) (0)
Computers 1967-2011: a personal perspective. Part 2. 1985-1989. (2011) (0)
Gaussian Job Archive for C8H18(1+,2) (2012) (0)
One molecule, one identifier: Viewing molecular files from a digital repository using metadata standards. (2014) (0)
Impressions of China. New units of speed and old ways of counting. (2015) (0)
Halogen bonds 2: The DABCO-Iodine structure. (2014) (0)
C 9 H 9 1 (2007) (0)
double-mobius-C2O2 (2011) (0)
The 2015 Bradley-Mason prize for open chemistry. (2015) (0)
Bromoallene epoxide + HBr IRC (2017) (0)
Gaussian Job Archive for ClH12NaO6 (2015) (0)
C 6 H 6 Br 8 (2015) (0)
A lab in a backpack (2009) (0)
Secrets of a university tutor. An exercise in mechanistic logic, prequel. (2012) (0)
Organocatalytic cyclopropanation of an enal: (computational) assignment of absolute configurations. (2018) (0)
A visualisation of the effects of conjugation; dienes and biaryls. (2016) (0)
The colour of purple is … not orange but mauve? (2011) (0)
CCDC 1551619: Experimental Crystal Structure Determination (2018) (0)
Di-axial reactant, F (2016) (0)

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