Professor Anthony J. H. M. Meijer (he/him)
School of Mathematical and Physical Sciences
Professor of Theoretical Chemistry
Chemistry Research Lead
Chemistry Infrastructure Lead
+44 114 222 9482
Full contact details
School of Mathematical and Physical Sciences
Dainton Building
13 Brook Hill
ºù«Ӱҵ
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 ºù«Ӱҵ 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
- . Fuel, 360, 130470-130470.
- . Chemistry – A European Journal, e202400116.
- . Fuel, 358, 130101-130101.
- . Chemical Science, 14(41), 11417-11428.
- . Chemistry – A European Journal.
- . Fuel, 334, 126202-126202.
- . Chemical Science.
- . J Org Chem.
- . Fuel, 316, 123326-123326.
- . Chemistry.
- . Indonesian Journal of Chemistry, 21(3), 769-775.
- . Fuel.
- . Monthly Notices of the Royal Astronomical Society, 497(4), 5413-5420.
- . Chemistry – A European Journal.
- . Energy & Fuels.
- . Journal of the American Chemical Society.
- . Physical Chemistry Chemical Physics, 21(30), 16591-16600.
- . Dalton Transactions.
- . Proceedings of the International Astronomical Union, 15(S350), 363-364.
- . Energy & Fuels.
- . Chemical Science, 10(12), 3502-3513.
- . Inorganic Chemistry.
- . Dalton Transactions, 47(35), 12300-12307.
- . Chemistry.
- . Chemistry, 23(72), 18239-18251.
- . Chemical Science, 9(5), 1352-1357.
- . Physical Chemistry Chemical Physics, 19(34), 23362-23372.
- . Synlett.
- . Nature chemistry, 9(11), 1099-1104.
- . SYNLETT, A80-A82.
- . Journal of the American Chemical Society, 139(16), 5779-5786.
- . Dalton Trans, 46(18), 6079-6086.
- . Nature communications, 8, 14554.
- . JOURNAL OF MOLECULAR SPECTROSCOPY, 332, 38-44.
- . Inorganic Chemistry, 55(24), 12568-12582.
- . ChemInform, 47(49).
- . Chemical Science, 8, 1436-1441.
- . Inorganic chemistry, 55(17), 8251-8253.
- . Chemistry (Weinheim an der Bergstrasse, Germany), 22(17), 5996-6000.
- . Synthesis, 48(14), 2263-2270.
- . Polyhedron, 103(A), 87-93.
- . Chem. Commun., 52(1), 100-103.
- . Nature Chemistry, 7(9), 689-695.
- . Chemical Communications, 51(35), 7435-7438.
- . Angewandte Chemie, 127(10), 3043-3046.
- . Angewandte Chemie, 127(10), 3131-3134.
- . Angewandte Chemie International Edition, 54(10), 3088-3091.
- . Angewandte Chemie International Edition, 54(10), 3000-3003.
- . Physical Chemistry Chemical Physics, 16(47), 25775-25788.
- . Science, 346(6216), 1492-1495.
- . CrystEngComm, 16(41), 9711-9720.
- . The Journal of Physical Chemistry B, 118(40), 11781-11791.
- . European Journal of Organic Chemistry, 2014(26), 5675-5680.
- . Journal of the American Chemical Society, 136(24), 8642-8653.
- . Org Biomol Chem, 12(20), 3201-3210.
- . CHEMISTRY-A EUROPEAN JOURNAL, 20(11), 3089-3096.
- . J Phys Chem A, 117(48), 12759-12769.
- . Dalton Transactions, 42(47), 16538-16546.
- . Acta Crystallographica Section A Foundations of Crystallography, 69(a1), s156-s156.
- . Photochem Photobiol Sci, 12(9), 1666-1679.
- . Chemistry, 19(16), 5081-5087.
- . Chemistry, 19(11), 3552-3557.
- . J Am Chem Soc, 135(5), 1723-1726.
- . Inorg Chem, 52(2), 1122-1132.
- . Pure and Applied Chemistry, 85(7), 1331-1348.
- . Dalton Trans, 41(34), 10354-10371.
- . J Am Chem Soc, 134(11), 5300-5308.
- . Organometallics, 31(16), 5823-5834.
- . ChemPhysChem, 13(8), 2037-2045.
- . Inorg Chem, 51(1), 463-471.
- . PHYS SCRIPTA, 84(2).
- . DALTON T, 40(33), 8328-8334.
- . CHEM-ASIAN J, 6(9), 2339-2351.
- . PHYS CHEM CHEM PHYS, 13(29), 13255-13267.
- . ChemInform, 42(25), no-no.
- . Dalton Trans, 40(16), 4230-4235.
- . J Org Chem, 76(6), 1727-1734.
- . Tetrahedron Asymmetry, 22(16-17), 1620-1625.
- . Organometallics, 30(22), 6166-6179.
- . ChemMedChem, 6(1), 115-130.
- . J Phys Chem A, 114(44), 11920-11927.
- . Inorg Chem, 49(21), 10041-10056.
- . J Chem Phys, 133(11), 119901.
- . J Org Chem, 75(18), 6252-6262.
- . J Chem Phys, 133(4), 044504.
- . PHYS REV B, 81(12).
- . Chemistry - A European Journal, 16(8), 2324-2324.
- . Chemistry, 16(8), 2407-2417.
- . J Org Chem, 75(4), 1203-1213.
- . J Phys Chem A, 113(46), 12754-12762.
- . J Chem Phys, 130(8), 084114.
- . Inorg Chem, 48(1), 28-35.
- . MOL PHYS, 107(23-24), 2591-2600.
- . Inorg Chem, 47(22), 10432-10445.
- . J Chem Phys, 128(24), 244308.
- . Chemistry, 14(29), 8798-8802.
- . J Am Chem Soc, 129(37), 11491-11504.
- . J Chem Phys, 127(6), 064316.
- . Chemistry - A European Journal, 12(8), 2111-2111.
- . Chemistry, 12(8), 2188-2195.
- . J Chem Phys, 122(24), 244323.
- . Biochemistry, 43(43), 13657-13665.
- . Journal of Physical Chemistry A, 107(50), 10862-10871.
- . Astrophysics and Space Science, 288(3), 377-389.
- . Journal of Physical Chemistry A, 106(39), 8996-9008.
- . Journal of Chemical Physics, 116(22), 9829-9838.
- . J PHYS CHEM A, 105(13), 3359-3364.
- . Journal of Physical Chemistry A, 105(11), 2173-2182.
- . Physical Chemistry Chemical Physics, 3(14), 2811-2818.
- . Computer Physics Communications, 141(3), 330-341.
- . Journal of Chemical Physics, 113(24), 11055-11062.
- . Chemical Physics Letters, 319(3-4), 303-308.
- . The Journal of Chemical Physics, 110(2), 870-880.
- . The Journal of Chemical Physics, 108(13), 5404-5413.
- . Chemical Physics Letters, 293(3-4), 270-276.
- . Journal of Physical Chemistry A, 101(41), 7558-7566.
- . Journal of Physical Chemistry, 100(40), 16072-16081.
- . Journal of Chemical Physics, 105(6), 2247-2262.
- . The Journal of Chemical Physics, 101(9), 7592-7602.
- . The Journal of Chemical Physics, 101(9), 7603-7617.
- . Journal of Solid State Chemistry, 99(1), 78-84.
- . Geochimica et Cosmochimica Acta, 55(11), 3453-3458.
- . ACS Physical Chemistry Au.
- . Organic & Biomolecular Chemistry.
- . Journal of the American Chemical Society.
- . The Journal of Physical Chemistry A.
- . The Journal of Physical Chemistry A.
- . Journal of the American Chemical Society.
- . Chemistry – A European Journal.
- . Dalton Transactions, 49(14), 4230-4243.
- . Chemical Science, 11(9), 2566-2566.
- . Dalton Trans., 43(47), 17677-17693.
- . Chem. Commun., 50(93), 14494-14497.
- . Dalton Trans., 43(47), 17694-17702.
- . Dalton Trans., 39(1), 200-211.
- . Organic & Biomolecular Chemistry, 13(42), 10569-10577.
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
- . 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
- (pp 99-106)
Preprints
- 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)