Professor Anthony J. H. M. Meijer (he/him)
School of Mathematical and Physical Sciences
Professor of Theoretical Chemistry
Chemistry Research Lead
Chemistry Infrastructure Lead
a.meijer@sheffield.ac.uk
+44 114 222 9482
+44 114 222 9482
Dainton Building
Full contact details
Professor Anthony J. H. M. Meijer
School of Mathematical and Physical Sciences
Dainton Building
13 Brook Hill
Sheffield
S3 7HF
School of Mathematical and Physical Sciences
Dainton Building
13 Brook Hill
Sheffield
S3 7HF
- Profile
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Dr. Anthony J. H. M. Meijer graduated "Cum Laude" with an MSc in Chemistry from the University of Utrecht in the Netherlands in 1991. He then obtained a PhD in Natural Sciences from the University of Nijmegen in 1996.
After the award of his PhD he spent 1996-1998 as a postdoctoral researcher at the Wayne State University in Detroit in the group of Prof. Evelyn Goldfield and 1999-2003 at University College London in the group of Prof. David Clary, FRS.
He moved to the University of Sheffield in 2003 as a lecturer. He was promoted to senior lecturer in 2010 and to reader in 2014. He became professor of Theoretical Chemistry in 2018.
- Qualifications
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- FRSC
- FRAS
- Member ACS
- Research interests
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Our research focuses on the theoretical/computational study of chemical reactions. The systems studied vary from small fundamental gas-phase reactions via gas-surface reactions to reactions involving flexible molecules. The results of these calculations are used together with the results of sophisticated experiments to obtain insight into the fundamentals of the reactions involved and to get a fundamental understanding of reaction dynamics. Below are given some projects to illustrate the work.
Vibrational control in transition metal complexes
Controlling the outcome of chemical reactions is arguably one of the holy grails of chemical physics. Recent experiments in the Weinstein group show that it is possible to direct a photophysical process using infrared light, taking a step towards achieving this goal. We are investigating the origins of this effect with a view of predicting the ability to control the outcome of experiments, done in the Weinstein group. Our focus lies on the development of potential energy surfaces for the systems under consideration which are then used in MCTDH calculations to simulate the dynamics of the processes.
Gas-surface scattering
We are currently working on the formation of H2 and other small molecules on graphite. H2 is the most abundant molecule in interstellar space and it plays an important role in the formation of stars and in interstellar chemistry through reactions with ions and radicals. Moreover, the energetics of the reaction directly influences the thermal balance of the interstellar medium. We are currently extending these methods to the formation of Complex Organic Molecules in the ISM in collaboration with Prof. Wendy Brown of Sussex University.
Gas-phase reactions
We have done extensive work on the H + O2 combustion reaction in the past, in particular focusing on the role the total angular momentum in this reaction. This lead to the first-ever rigorous theoretical cross sections, which compared well with experimental data from the Wolfrum group at the University of Heidelberg.
We are also currently applying the methods developed to the photo-dissociation of molecules inside van der Waals complexes, such as Ar-H2S and Ar-H2O, where angular momentum effects allow the van der Waals molecule to survive when one of its constituent molecules, such as H2S, is dissociated. We also have plans to apply the developed methods to the calculation of rates for reactions between radicals at low temperatures, which is important for our understanding of the interstellar medium and our understanding of extraterrestial planets and moons.
Reactions and Structure of conformationally flexible molecules
As molecules become larger, they generally become more flexible. As a consequence the potential energy surface becomes more complicated with many local minima, which may or may not be accessible at thermal energies. Each of these minima will be a distinct structure with e.g. a distinct IR spectrum. We are currently working on methods to allow us to generate many minima, which can then be screened for further investigation.
This work ties into a number of collaborations we have, such as with Dr. Mathias Schäffer of the University of Cologne, who studies conformationally flexible molecules in the gas-phase using IRMPD spectroscopy as well as internal collaborations on the structure, reactivity, and properties of organic and organometallic compounds. This work is currently investigating hydrogen tunnelling at elevated temperatures in the gas phase.
Algorithm development for Quantum Dynamics Calculations
Quantum Dynamics calculations are significantly harder than standard electronic structure calculations due e.g. the exponential scaling with respect to the basis set size. We are working on methods that will allow us to solve the time-dependent Schrödinger equation more quickly. In particular, we develop efficient parallel methods to make calculations tractable.
- Publications
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Journal articles
- Exploring Homolytic Aromatic Substitution as a Driver for Fuel Deposition with Quantum Chemistry and Experiments. Fuel, 360, 130470-130470.
- A Pd‐Catalyzed Annulation Strategy to Linearly Fused Functionalized N‐Heterocycles. Chemistry – A European Journal, e202400116.
- Experimental and quantum chemical investigation into the nature of jet fuel deposition on surfaces. Fuel, 358, 130101-130101.
- A stronger acceptor decreases the rates of charge transfer: ultrafast dynamics and on/off switching of charge separation in organometallic donor–bridge–acceptor systems. Chemical Science, 14(41), 11417-11428. View this article in WRRO
- Kinetic resolution of 2‐aryldihydroquinolines using lithiation – synthesis of chiral 1,2‐ and 1,4‐dihydroquinolines. Chemistry – A European Journal.
- Mechanistic investigation into the formation of insolubles in bulk fuel jet fuel using quantum chemical and experimental techniques. Fuel, 334, 126202-126202.
- Tribochemical nanolithography: selective mechanochemical removal of photocleavable nitrophenyl protecting groups with 23 nm resolution at speeds of up to 1 mm s−1. Chemical Science.
- Kinetic Resolution of 2-Aryl-4-methylenepiperidines toward Enantioenriched Functionalizable Piperidine Fragments.. J Org Chem.
- Computational studies on the reactions of thiols, sulfides and disulfides with hydroperoxides. Relevance for jet fuel autoxidation. Fuel, 316, 123326-123326.
- Asymmetric Synthesis of 2-Arylindolines and 2,2-Disubstituted Indolines by Kinetic Resolution.. Chemistry.
- Solvatochromism and Theoretical Studies of Dicyanobis(phenylpyridine)iridium(III) Complex Using Density Functional Theory. Indonesian Journal of Chemistry, 21(3), 769-775.
- Construction of a reduced chemical kinetic mechanism for autoxidation of n-paraffinic solvent – A model for aviation fuel. Fuel.
- Computational studies into urea formation in the interstellar medium. Monthly Notices of the Royal Astronomical Society, 497(4), 5413-5420. View this article in WRRO
- Breslow intermediates (aminoenols) and their keto tautomers: first gas‐phase characterization by IR ion spectroscopy. Chemistry – A European Journal.
- Density Functional Theory calculations on copper-mediated peroxide decomposition reactions. Implications for jet fuel autoxidation. Energy & Fuels. View this article in WRRO
- Making the right link to theranostics : the photophysical and biological properties of dinuclear Ru^II-Re^I dppz complexes depend on their tether. Journal of the American Chemical Society. View this article in WRRO
- Hydrogen tunneling avoided : enol-formation from a charge-tagged phenyl pyruvic acid derivative evidenced by tandem-MS, IR ion spectroscopy and theory. Physical Chemistry Chemical Physics, 21(30), 16591-16600. View this article in WRRO
- Heteronuclear d-d and d-f Ru(II)/M complexes [M = Gd(III), Yb(III), Nd(III), Zn(II) or Mn(II)] of ligands combining phenanthroline and aminocarboxylate binding sites: combined relaxivity, cell imaging and photophysical studies. Dalton Transactions. View this article in WRRO
- On the formation of urea in the ISM. Proceedings of the International Astronomical Union, 15(S350), 363-364.
- Comparative Study of the Effect of Fuel Deoxygenation and Polar Species Removal on Jet Fuel Surface Deposition. Energy & Fuels. View this article in WRRO
- A dinuclear ruthenium(II) phototherapeutic that targets duplex and quadruplex DNA. Chemical Science, 10(12), 3502-3513. View this article in WRRO
- Photophysical and Cellular Imaging Studies of Brightly Luminescent Osmium(II) Pyridyltriazole Complexes. Inorganic Chemistry. View this article in WRRO
- Turning intercalators into groove binders: synthesis, photophysics and DNA binding properties of tetracationic mononuclear ruthenium(ii)-based chromophore-quencher complexes. Dalton Transactions, 47(35), 12300-12307. View this article in WRRO
- Ultrasonic exfoliation of hydrophobic and hydrophilic metal-organic frameworks to form nanosheets.. Chemistry. View this article in WRRO
- Directly Coupled Versus Spectator Linkers on Diimine PtII Acetylides-Change the Structure, Keep the Function?. Chemistry, 23(72), 18239-18251. View this article in WRRO
- Synthesis and kinetic resolution of substituted tetrahydroquinolines by lithiation then electrophilic quench. Chemical Science, 9(5), 1352-1357. View this article in WRRO
- Ergothioneine and related histidine derivatives in the gas phase: tautomer structures determined by IRMPD spectroscopy and theory. Physical Chemistry Chemical Physics, 19(34), 23362-23372. View this article in WRRO
- Lithiation–Substitution of N-Boc-2-phenylazepane. Synlett. View this article in WRRO
- Directing the path of light-induced electron transfer at a molecular fork using vibrational excitation.. Nature chemistry, 9(11), 1099-1104. View this article in WRRO
- Highly Enantioselective Metalation-Substitution alpha to a Chiral Nitrile. SYNLETT, A80-A82. View this article in WRRO
- Hydrogen Tunneling above Room Temperature Evidenced by Infrared Ion Spectroscopy. Journal of the American Chemical Society, 139(16), 5779-5786. View this article in WRRO
- A ratiometric sensor for DNA based on a dual emission Ru(dppz) light-switch complex.. Dalton Trans, 46(18), 6079-6086. View this article in WRRO
- Identifying electron transfer coordinates in donor-bridge-acceptor systems using mode projection analysis.. Nature communications, 8, 14554. View this article in WRRO
- Gas-phase complexes of Ni2+ and Ca2+ with deprotonated histidylhistidine (HisHis): A model case for polyhistidyl-metal binding motifs. JOURNAL OF MOLECULAR SPECTROSCOPY, 332, 38-44. View this article in WRRO
- Manganese Tricarbonyl Complexes with Asymmetric 2-Iminopyridine Ligands: Toward Decoupling Steric and Electronic Factors in Electrocatalytic CO 2 Reduction. Inorganic Chemistry, 55(24), 12568-12582. View this article in WRRO
- ChemInform Abstract: A Strategy Toward the Biomimetic Synthesis of (.+-.)-Morusalbanol A Pentamethyl Ether.. ChemInform, 47(49).
- Highly enantioselective metallation–substitution alpha to a chiral nitrile. Chemical Science, 8, 1436-1441. View this article in WRRO
- (13)C or Not (13)C: Selective Synthesis of Asymmetric Carbon-13-Labeled Platinum(II) cis-Acetylides.. Inorganic chemistry, 55(17), 8251-8253. View this article in WRRO
- A Self-Assembled Metallomacrocycle Singlet Oxygen Sensitizer for Photodynamic Therapy.. Chemistry (Weinheim an der Bergstrasse, Germany), 22(17), 5996-6000. View this article in WRRO
- A Strategy toward the Biomimetic Synthesis of (±)-Morusalbanol A Pentamethyl Ether. Synthesis, 48(14), 2263-2270.
- Structural, spectroscopic and theoretical studies of a diruthenium(II,II) tetraformamidinate that reversibly binds dioxygen. Polyhedron, 103(A), 87-93.
- Mechanistic insight into proton-coupled mixed valency. Chem. Commun., 52(1), 100-103.
- On the mechanism of vibrational control of light-induced charge transfer in donor–bridge–acceptor assemblies. Nature Chemistry, 7(9), 689-695.
- Homoleptic Low-Valent Polyazides of Group 14 Elements. Chemical Communications, 51(35), 7435-7438. View this article in WRRO
- Tuning the Excited State of Water-Soluble IrIII-Based DNA Intercalators that are Isostructural with [RuII(NN)2(dppz)] Light-Switch Complexes. Angewandte Chemie, 127(10), 3043-3046.
- A Copper(I)-Arene Complex With an Unsupported η6Interaction. Angewandte Chemie, 127(10), 3131-3134.
- A Copper(I)-Arene Complex With an Unsupported η6Interaction. Angewandte Chemie International Edition, 54(10), 3088-3091.
- Tuning the Excited State of Water-Soluble IrIII-Based DNA Intercalators that are Isostructural with [RuII(NN)2(dppz)] Light-Switch Complexes. Angewandte Chemie International Edition, 54(10), 3000-3003.
- Ultrafast photoinduced charge transport in Pt( ii ) donor–acceptor assembly bearing naphthalimide electron acceptor and phenothiazine electron donor. Physical Chemistry Chemical Physics, 16(47), 25775-25788. View this article in WRRO
- Toward control of electron transfer in donor-acceptor molecules by bond-specific infrared excitation. Science, 346(6216), 1492-1495.
- Highly fluorinated naphthalenes and bifurcated C–H⋯F–C hydrogen bonding. CrystEngComm, 16(41), 9711-9720. View this article in WRRO
- Dynamics of Ground and Excited State Vibrational Relaxation and Energy Transfer in Transition Metal Carbonyls. The Journal of Physical Chemistry B, 118(40), 11781-11791.
- Infrared Multiphoton Dissociation Spectroscopic Analysis of Noncovalent Interactions in Organocatalysis. European Journal of Organic Chemistry, 2014(26), 5675-5680.
- A Mechanistic Study of the Lewis Base-Directed Cycloaddition of 2-Pyrones and Alkynylboranes. Journal of the American Chemical Society, 136(24), 8642-8653. View this article in WRRO
- Studies on the stereochemical assignment of 3-acylidene 2-oxindoles.. Org Biomol Chem, 12(20), 3201-3210. View this article in WRRO
- From Intercalation to Groove Binding: Switching the DNA-Binding Mode of Isostructural Transition-Metal Complexes. CHEMISTRY-A EUROPEAN JOURNAL, 20(11), 3089-3096.
- Dinitrogen release from arylpentazole: a picosecond time-resolved infrared, spectroelectrochemical, and DFT computational study.. J Phys Chem A, 117(48), 12759-12769. View this article in WRRO
- Reactivity of Ir(III) carbonyl complexes with water: alternative by-product formation pathways in catalytic methanol carbonylation. Dalton Transactions, 42(47), 16538-16546. View this article in WRRO
- Flexibility and chemical transformations in network and framework materials. Acta Crystallographica Section A Foundations of Crystallography, 69(a1), s156-s156.
- Photophysics of 1,8-naphthalimide/Ln(III) dyads (Ln = Eu, Gd): naphthalimide → Eu(III) energy-transfer from both singlet and triplet states.. Photochem Photobiol Sci, 12(9), 1666-1679.
- A self-assembled luminescent host that selectively senses ATP in water.. Chemistry, 19(16), 5081-5087.
- Zipping and unzipping of a paddlewheel metal-organic framework to enable two-step synthetic and structural transformation.. Chemistry, 19(11), 3552-3557.
- Mixed valency in hydrogen bonded 'dimers of dimers'.. J Am Chem Soc, 135(5), 1723-1726.
- Shape-, size-, and functional group-selective binding of small organic guests in a paramagnetic coordination cage.. Inorg Chem, 52(2), 1122-1132.
- Photoinduced charge separation in a PtII acetylide donor-acceptor triad based on 2-(1-pyrazole)-pyridine modified with naphthalene mono-imide electron acceptor. Pure and Applied Chemistry, 85(7), 1331-1348.
- Solvent-dependent modulation of metal-metal electronic interactions in a dinuclear cyanoruthenate complex: a detailed electrochemical, spectroscopic and computational study.. Dalton Trans, 41(34), 10354-10371.
- An experimental and in situ IR spectroscopic study of the lithiation-substitution of N-Boc-2-phenylpyrrolidine and -piperidine: controlling the formation of quaternary stereocenters.. J Am Chem Soc, 134(11), 5300-5308.
- New types of CO-releasing molecules (CO-RMs), based on iron dithiocarbamate complexes and [Fe(CO)
3 I(S2 COEt)]. Organometallics, 31(16), 5823-5834.
- Examination of the coordination sphere of AlIII in trifluoromethyl-heteroarylalkenolato complex ions by gas-phase IRMPD spectroscopy and computational modelling. ChemPhysChem, 13(8), 2037-2045.
- Synthesis, characterization, and DNA binding properties of ruthenium(II) complexes containing the redox active ligand benzo[i]dipyrido[3,2-a:2',3'-c]phenazine-11,16-quinone.. Inorg Chem, 51(1), 463-471.
- On multiple adsorptions of hydrogen atoms on graphene. PHYS SCRIPTA, 84(2).
- A re-investigation of [Fe(L-cysteinate)(2)(CO)(2)](2-): an example of non-heme CO coordination of possible relevance to CO binding to ion channel receptors. DALTON T, 40(33), 8328-8334.
- Tuning the Excited State of Photoactive Building Blocks for Metal-Templated Self-Assembly. CHEM-ASIAN J, 6(9), 2339-2351.
- Gas-phase study of new organozinc reagents by IRMPD-spectroscopy, computational modelling and tandem-MS. PHYS CHEM CHEM PHYS, 13(29), 13255-13267.
- ChemInform Abstract: Evidence for the Role of Tetramethylethylenediamine in Aqueous Negishi Cross-Coupling: Synthesis of Nonproteinogenic Phenylalanine Derivatives on Water.. ChemInform, 42(25), no-no.
- [Mn(CO)4{S2CNMe(CH2CO2H)}], a new water-soluble CO-releasing molecule.. Dalton Trans, 40(16), 4230-4235.
- Evidence for the role of tetramethylethylenediamine in aqueous Negishi cross-coupling: synthesis of nonproteinogenic phenylalanine derivatives on water.. J Org Chem, 76(6), 1727-1734.
- Diels-Alder reactions and transformations of 2-cyclopenten-1-one with a chiral anthracene template. Tetrahedron Asymmetry, 22(16-17), 1620-1625.
- Mechanistic study of rhodium/xantphos-catalyzed methanol carbonylation. Organometallics, 30(22), 6166-6179.
- Structure-activity relationship refinement and further assessment of indole-3-glyoxylamides as a lead series against prion disease.. ChemMedChem, 6(1), 115-130.
- A characterization of the Raman modes in a J-aggregate-forming dye: a comparison between theory and experiment.. J Phys Chem A, 114(44), 11920-11927.
- Structure and ultrafast dynamics of the charge-transfer excited state and redox activity of the ground state of mono- and binuclear platinum(II) diimine catecholate and bis-catecholate complexes: a transient absorption, TRIR, DFT, and electrochemical study.. Inorg Chem, 49(21), 10041-10056.
- Erratum: "Exciton localization in disordered poly(3-hexylthiophene)" [J. Chem. Phys. 133, 044504 (2010)].. J Chem Phys, 133(11), 119901.
- Diastereoselective cycloadditions and transformations of N-alkyl and N-aryl maleimides with chiral 9-anthrylethanol derivatives.. J Org Chem, 75(18), 6252-6262.
- Exciton localization in disordered poly(3-hexylthiophene).. J Chem Phys, 133(4), 044504.
- Role of intramolecular dynamics on intermolecular coupling in cyanine dye. PHYS REV B, 81(12).
- Inside Cover: Structure of the Complex of [Ru(tpm)(dppz)py]2+with a B-DNA Oligonucleotide-A Single-Substituent Binding Switch for a Metallo-Intercalator (Chem. Eur. J. 8/2010). Chemistry - A European Journal, 16(8), 2324-2324.
- Structure of the complex of [Ru(tpm)(dppz)py](2+) with a B-DNA oligonucleotide - a single-substituent binding switch for a metallo-intercalator.. Chemistry, 16(8), 2407-2417.
- Structure elucidation of dimethylformamide-solvated alkylzinc cations in the gas phase.. J Org Chem, 75(4), 1203-1213.
- Photophysical properties and singlet oxygen production by ruthenium(II) complexes of benzo[i]dipyrido[3,2-a:2',3'-c]phenazine: spectroscopic and TD-DFT study.. J Phys Chem A, 113(46), 12754-12762.
- Spectral difference methods in bound state calculations.. J Chem Phys, 130(8), 084114.
- Identification of the reactive cis,mer isomer of [Ir(CO)2I3Me]-: relation to the mechanism of iridium-catalyzed methanol carbonylation.. Inorg Chem, 48(1), 28-35.
- Comparison of ring currents evaluated consistently at density functional and Hartree-Fock levels. MOL PHYS, 107(23-24), 2591-2600.
- Excited state dynamics of a PtII diimine complex bearing a naphthalene-diimide electron acceptor.. Inorg Chem, 47(22), 10432-10445.
- Study of the H+O2 reaction by means of quantum mechanical and statistical approaches: the dynamics on two different potential energy surfaces.. J Chem Phys, 128(24), 244308.
- Ionisation of the zinc--iodine bond of alkylzinc iodides in dimethylformamide from theory and experiment.. Chemistry, 14(29), 8798-8802.
- Photophysical and structural properties of cyanoruthenate complexes of hexaazatriphenylene.. J Am Chem Soc, 129(37), 11491-11504.
- State-to-state reaction probabilities for the H+O2(v,j)-->O+OH(v',j') reaction on three potential energy surfaces.. J Chem Phys, 127(6), 064316.
- Cover Picture: Self-Assembled, Kinetically Locked, RuII-Based Metallomacrocyles: Physical, Structural, and Modeling Studies (Chem. Eur. J. 8/2006). Chemistry - A European Journal, 12(8), 2111-2111.
- Self-assembled, kinetically locked, Ru(II)-based metallomacrocycles: physical, structural, and modeling studies.. Chemistry, 12(8), 2188-2195.
- Collision-induced conformational changes in glycine.. J Chem Phys, 122(24), 244323.
- DNA binding of an organic dppz-based intercalator.. Biochemistry, 43(43), 13657-13665.
- Surface Coverage Effects on the Formation of Molecular Hydrogen on a Graphite Surface via an Eley - Rideal Mechanism. Journal of Physical Chemistry A, 107(50), 10862-10871.
- Observational indicators of formation excitation of H
2 . Astrophysics and Space Science, 288(3), 377-389.
- Isotope effects in the formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism. Journal of Physical Chemistry A, 106(39), 8996-9008.
- Excitation of torsional modes of proteins via collisional energy transfer: A quantum dynamical approach. Journal of Chemical Physics, 116(22), 9829-9838.
- Dynamics of the H+O-2 -> O+OHchain-branching reaction: Accurate quantum mechanical and experimental absolute reaction cross sections. J PHYS CHEM A, 105(13), 3359-3364.
- Time-dependent quantum mechanical calculations on the formation of molecular hydrogen on, a graphite surface via an eley-rideal mechanism. Journal of Physical Chemistry A, 105(11), 2173-2182.
- Time-dependent quantum mechanical calculations on h + o for total angular momentum J > O: Comparing different dynamical approximations. Physical Chemistry Chemical Physics, 3(14), 2811-2818.
- Time-dependent wave packet calculations on parallel computers: A new and efficient algorithm for evaluating ĤΨ. Computer Physics Communications, 141(3), 330-341.
- Time-dependent quantum mechanical calculations on H+O
2 for total angular momentum J>0. III. Total cross sections. Journal of Chemical Physics, 113(24), 11055-11062.
- Formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism. Chemical Physics Letters, 319(3-4), 303-308.
- Time-dependent quantum mechanical calculations on H+O2 for total angular momentum J>0 II: On the importance of Coriolis coupling. The Journal of Chemical Physics, 110(2), 870-880.
- Time-dependent quantum mechanical calculations on H+O2 for total angular momentum J>0. The Journal of Chemical Physics, 108(13), 5404-5413.
- Flux analysis for calculating reaction probabilities with real wave packets. Chemical Physics Letters, 293(3-4), 270-276.
- Entrance channel effects in the reaction of aligned Ca(1P) with HCI. Journal of Physical Chemistry A, 101(41), 7558-7566.
- Semiclassical calculations on the energy dependence of the steric effect for the reactions Ca (1D) + CH
3 X (jkm = 111) → CaX + CH3 with X = F, Cl, Br. Journal of Physical Chemistry, 100(40), 16072-16081.
- Semiclassical calculations on the energy dependence of the steric effect for the reaction Ca(1D)+CH
3 F(jkm=111)→CaF+CH3 . Journal of Chemical Physics, 105(6), 2247-2262.
- On the energy dependence of the steric effect in atom-molecule reactive scattering. I. A quasiclassical approach. The Journal of Chemical Physics, 101(9), 7592-7602.
- On the energy dependence of the steric effect for atom-molecule reactive scattering. II. The reaction Ca(1D)+CH
3 F(JKM=111) →CaF(2Π)+CH3 . The Journal of Chemical Physics, 101(9), 7603-7617.
- Spectroscopy of Gd3+ and Eu3+ in the calcite structure. Journal of Solid State Chemistry, 99(1), 78-84.
- H6Si2O7: Ab initio molecular orbital calculations show two geometric conformations. Geochimica et Cosmochimica Acta, 55(11), 3453-3458.
- Two-Dimensional Infrared Spectroscopy Resolves the Vibrational Landscape in Donor–Bridge–Acceptor Complexes with Site-Specific Isotopic Labeling. ACS Physical Chemistry Au.
- Synthesis of Enantioenriched Spirocyclic 2-Arylpiperidines via Kinetic Resolution. Organic & Biomolecular Chemistry.
- Hydrogen Bonding Shuts Down Tunneling in Hydroxycarbenes: A Gas-Phase Study by Tandem-Mass Spectrometry, Infrared Ion Spectroscopy, and Theory. Journal of the American Chemical Society.
- Memorial Viewpoint for Joop van Lenthe. The Journal of Physical Chemistry A.
- Correlation Consistent Basis Sets and Core Polarization Potentials for Al–Ar with ccECP Pseudopotentials. The Journal of Physical Chemistry A.
- A Dinuclear Osmium(II) Complex Near-Infrared Nanoscopy Probe for Nuclear DNA. Journal of the American Chemical Society.
- Breslow Intermediates (Amino Enols) and Their Keto Tautomers: First Gas‐Phase Characterization by IR Ion Spectroscopy. Chemistry – A European Journal.
- Sterically hindered Re- and Mn-CO2 reduction catalysts for solar energy conversion. Dalton Transactions, 49(14), 4230-4243.
- Correction: A dinuclear ruthenium(ii) phototherapeutic that targets duplex and quadruplex DNA. Chemical Science, 11(9), 2566-2566.
- Electron transfer dynamics and excited state branching in a charge-transfer platinum(ii) donor–bridge-acceptor assembly. Dalton Trans., 43(47), 17677-17693.
- Dinuclear osmium(ii) probes for high-resolution visualisation of cellular DNA structure using electron microscopy. Chem. Commun., 50(93), 14494-14497.
- Picosecond time-resolved infrared spectroscopy of rhodium and iridium azides. Dalton Trans., 43(47), 17694-17702. View this article in WRRO
- Trinuclear ruthenium dioxolene complexes based on the bridging ligand hexahydroxytriphenylene: electrochemistry, spectroscopy, and near-infrared electrochromic behaviour associated with a reversible seven-membered redox chain. Dalton Trans., 39(1), 200-211.
- Evaluating hydrogen bonding control in the diastereoselective Diels–Alder reactions of 9-(2-aminoethyl)-anthracene derivatives. Organic & Biomolecular Chemistry, 13(42), 10569-10577. View this article in WRRO
Chapters
- Scattering Theory: Predicting the outcome of Chemical Events In Brouard M & Vallance C (Ed.), Tutorials in Molecular Reaction Dynamics (pp. 49-87). Cambridge: RSC Publishing.
- Time-dependent reactive scattering calculations using parallel computers In Althorpe SC, Soldán P & Balint-Kurti GG (Ed.), Time-dependent quantum dynamics (pp. 42-46).
- The energetics and efficiency of H2 formation on surfaces of interstellar grain mimics In Combes F & Forêts GPD (Ed.), Molecular Hydrogen in Space (pp. 99-106). Cambridge University Press
Conference proceedings papers
- PREDICTING THERMAL STABILITY BEHAVIOR WITH QUANTUM CHEMISTRY. Proceedings of the 17th International Conference on Stability Handling and Use of Liquid Fuels, IASH 2022
- Density Functional Study of the Deposition and Adsorption of Fuel Species on Stainless Steel. Proceedings of the 17th International Conference on Stability Handling and Use of Liquid Fuels, IASH 2022
- Electron transfer in transition metal complexes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol. 258
- Investigating the autoxidation accelerating reactions of peroxides and peroxyl radicals using high level quantum chemistry calculations. Proceedings of the 16th International Conference on Stability Handling and Use of Liquid Fuels
- Novel small scale isothermal thermal stability test. Proceedings of the 16th International Conference on Stability Handling and Use of Liquid Fuels
- Novel small scale isothermal thermal stability test. Proceedings of the 16th International Conference on Stability Handling and Use of Liquid Fuels
- Investigating the role of peroxides in the oxidation of aviation fuel using quantum chemistry. Proceedings of the 16th International Conference on Stability Handling and Use of Liquid Fuels
- Investigating the role of peroxides in the oxidation of aviation fuel using quantum chemistry. Proceedings of the 16th International Conference on Stability Handling and Use of Liquid Fuels
- Investigating the autoxidation accelerating reactions of peroxides and peroxyl radicals using high level quantum chemistry calculations. Proceedings of the 16th International Conference on Stability Handling and Use of Liquid Fuels
- Novel small scale isothermal thermal stability test. Proceedings of the 16th International Conference on Stability Handling and Use of Liquid Fuels
- Investigating the role of peroxides in the oxidation of aviation fuel using quantum chemistry. Proceedings of the 16th International Conference on Stability Handling and Use of Liquid Fuels
- Investigating the autoxidation accelerating reactions of peroxides and peroxyl radicals using high level quantum chemistry calculations. Proceedings of the 16th International Conference on Stability Handling and Use of Liquid Fuels
- Charge transfer between hydrogen-bonded metal-metal quadruple bonds. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol. 253
- The role of hydrocarbon composition on the thermal stability of aviation fuels. IASH 2017 - 15th International Conference on Stability, Handling and Use of Liquid Fuels
- Probing and exploiting vibronic coupling in charge transfer processes in metal chromophores. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol. 252
- Construction of a reduced chemical kinetic mechanism for petroleum diesel autoxidation. IASH 2015 - 14th International Symposium on Stability, Handling and Use of Liquid Fuels
- Controlling electron transfer in condensed phase with bond-specific infrared excitation. Physical Chemistry of Interfaces and Nanomaterials XIV
- Effects of electronic structure changes on stabilisation of the mixed-valence state in hydrogen bonded "dimers of dimers". ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol. 248
- Ultrafast photoinduced charge-separation in molecular systems: Time-resolved IR, transient 2DIR, and controlling the rates and the pathways by vibrational perturbation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol. 245
- The Energetics and Efficiency of H2 Formation on the Surface of Simulated Interstellar Grains (pp 99-106)
Preprints
- Exploring Homolytic Aromatic Substitution as a Driver for Fuel Deposition with Quantum Chemistry and Experiments. Fuel, 360, 130470-130470.
- Teaching interests
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Physical and Theoretical Chemistry; Astrochemistry.
- Teaching activities
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Undergraduate and postgraduate taught modules
- Changes of state (Level 2)
This course combines the first and second laws of thermodynamics so that you can use the Gibbs energy to discuss chemical systems, and the effects of external changes, such as temperature and pressure. This formalism is used to describe physical transformations of pure substances and how such phase changes change due to alteration in the external conditions. - Quantum Chemistry (Level 2)
This lecture course covers the basic principles of quantum chemistry with an emphasis on the application of quantum mechanical principles to the electronic structure of molecules. - Statistical Thermodynamics (Level 3)
This course introduces the statistical basis of thermodynamics through development of the concept of the partition function and using it to derive certain properties of ideal monatomic and diatomic gases. It relates both quantum mechanics and spectroscopy to thermodynamic aspects of molecular behaviour. The chief goal of the segment is to establish means whereby Third Law entropies may be calculated and the point of equilibrium established in simple chemical reactions. - Chemistry in Space (Level 4)
This course uses the principles of physical chemistry to explores the chemistry of compounds in space in general and the interstellar medium in particular.
Support Teaching:
- Tutorials: Level 1 General Chemistry
- Level 3 Literature Review
Laboratory Teaching:
- Level 3 Physical Laboratories
- Level 4 Research Project
- Changes of state (Level 2)