Marc van Hemert
Professor emeritus of Theoretical chemistry
- Name
- Prof.dr. M.C. van Hemert
- Telephone
- +31 71 527 4244
- m.hemert@chem.leidenuniv.nl
More information about Marc van Hemert
Water has been the lead theme in my research. Initially as a solvent, later also as an important compound in itself. In the early seventies I had built a vacuum UV spectrometer to be used for the study of polymeric acids (PMA) in water as a solvent. At that time little was known about the VUV absorption behavior of water in the condensed phase, so my first goal was to figure out what was going on. It needed quantum chemistry to get the proper interpretation and it took me a while to get familiarized. It appears that my 1980 paper on the interaction between excited water molecules has become a classic paper and is now again in the picture as the first to address the VUV spectral red shift upon condensation. In the late seventies and early eighties, I concentrated on the quantum chemistry of intermolecular forces, both fully ab initio, and with the help of the electron gas method. Through intense cooperation with the theory group of the University of Bonn, I had the opportunity to further study the excited states of diatomic molecules. In particular I worked on the effects of Born-Oppenheimer breakdown in spectroscopy and photodissociation . At the end of the eighties, diatomics were sort of complete and I went into photodissocation dynamics of triatomics, triggered by the return to Leiden of Ewine van Dishoeck who was to become a professor in molecular astrophysics. Ewine also pushed me back into intermolecular forces, but now to be applied in inelastic collisions. The work done by/with our postdoc Alison Offer on OH + H2, both on intermolecular forces and on rotationally inelastic collision dynamics, is a great achievement. The photodissociation work is still on going and has profited enormously from the contributions made by Geert-Jan Kroes. Once you know something about quantum chemistry, there are always people you can help or join in their research. Therefore, over the years, I participated in many ab initio studies of somewhat larger, mostly organic, molecules. Often these molecules were in their excited states, and often spin-orbit coupling played a role.
Professor emeritus of Theoretical chemistry
- Science
- Leiden Institute of Chemistry
- LIC/Energy & Sustainability
- LIC/ES/Theoretical Chemistry
- Ferrari B.C., Molpeceres G., Kästner J., Aikawa Y., Hemert M.C. van, Meyer J. & Lamberts A.L.M. (2023), Floating in space: how to treat the weak interaction between CO molecules in interstellar ices, ACS Earth and Space Chemistry 7(7): 1423-1432.
- Lamberts A.L.M., Fedoseev G., Hemert M.C. van, Qasim D.N, Chuang K., Carvalho Santos J. de & Linnartz H.V.J. (2022), Methane formation in cold regions from carbon atoms and molecular hydrogen, The Astrophysical Journal 928(1): 48.
- Hemert M.C. van, Takahashi J. & Dishoeck E.F. van (2015), Molecular dynamics study of the photodesorption of CO ice, The Journal of Physical Chemistry A 119(24): 6354-6369.
- Karssemeijer L.J., Ioppolo S., Hemert M.C. van, Avoird A. van der, Allodi M.A., Blake G.A. & Cuppen H.M. (2014), Dynamics of CO in Amorphus water-ice environments, 781(1): 16.
- Nattino F, Ueta H, Chadwick H, Van Reijzen ME, Beck RD, Jackson B, Van Hemert MC & Kroes G.J. (2014), Ab Initio Molecular Dynamics Calculations versus Quantum-State-Resolved Experiments on CHD3 + Pt(111): New Insights into a Prototypical Gas-Surface Reaction, Journal of Physical Chemistry Letters 5: 1294-1299.
- Brooke J.S.A., Bernath P.F., Western C.M. & Hemert M.C. van (2014), Line strenghts of rovibrational and rotational transitions within the X-3 Sigma(-) ground state of NH, The Journal of Chemical Physics 141(5): 054310.
- Costanzo Francesca, Van Hemert Marc C. & Kroes Geert-Jan (2014), Promoting Effect of Carbon Surfaces on H-2 Dissociation on Al-n Clusters by First Principles Calculations, 118(1): 513-522.
- Li X., Arasa C., Hemert M.C. van & Dishoeck E.F. van (2013), Effects of Reagent Rotation and Vibration on H + OH (\nu, j) → O + H2, Journal of Physical Chemistry Letters 117(48): 12889-12896.
- Arasa C., Hemert M.C. van, Dishoeck E.F. van & Kroes GJ. (2013), Molecular Dynamics Simulations of CO2 Formation in Interstellar Ices, The Journal of Physical Chemistry A 117(32): 7064-7074.
- Boereboom J.M., Hemert M.C. van & Neugebauer J. (2011), The Resonance Raman Spectra of Spheroidene Revisited with a First-Principles Approach, Chemical Physics Chemistry 12(17): 3157-3169.
- Mathies G., Hemert M.C. van, Gast P., Sai Sankar Gupta K.B., Frank H.A., Lugtenburg J. & Groenen E.J.J. (2011), Configuration of Spheroidene in the Photosynthetic Reaction Center of Rodobacter sphaeroides: A Comparison of Wild-Type and Reconstituted R26, The Journal of Physical Chemistry A 115(34): 9552-9556.
- Pino I., Kroes G.J. & Van Hemert M.C. (2010), Hydrogen dissociation on small aluminum clusters, The Journal of Chemical Physics 133(18): 184304.
- Avila G. & Hemert M.C. van (2008), The photoassociation of the water dimer in the à band: A twelve dimensional quasiclassical study, The Journal of Chemical Physics 128(144313): .
- Harrevelt R. van & Hemert M.C. van (2008), Quantum Mechanical Calculations for the H2O + h O(1D) + H2 Photodissociation Process, 112(14): 3002-3009.
- Hemert M.C. van & Dishoeck E.F. van (2008), Photodissociation of small carbonaceous molecules of astrophysical interest, Chemical Physics 343: 292-302.
- Wirtz A.C., Hemert M.C. van, Lugtenburg J., Frank H.A. & Groenen E.J.J. (2007), Two stereoisomers of Spheroidene in the Rhodobacter sphaeroides R26 reaction center: A DFT analysis of Resonance Raman spectra, Biophysical Journal 93(3): 981-991.
- Barinovs G. & Hemert M.C. van (2006), CH+ Radiative Association, The Astrophysical Journal 636: 923-926.
- Valenzano L., Hemert M.C. van & Kroes G.J. (2005), Photodissociation of the water dimer: Three-dimensional quantum dynamics studies on diabatic potential-energy surfaces, The Journal of Chemical Physics 123(3): .
- Harrevelt R. van & Hemert M.C. van (2003), Photodissociation of warm water: ab initio calculations of the room-temperature absorption spectrum, Chemical Physics Letters 370: 706-711.
- Goumans T.P.M., Ehlers A.W., Hemert M.C. van, Rosa A., Baerends E.J. & Lammertsma K. (2003), Photodissociation of the phosphine-substituted transition metal carbonyl complexes Cr(CO)(5)L and Fe(CO)(4)L: A theoretical study, Journal of the American Chemical Society 125: 3558-3567.
- Gastel M. van, Coremans J.W.A., Sommerdijk H.T., Hemert M.C. van & Groenen E.J.J. (2002), An ab initio quantum-chemical study of the blue-copper site of azurin, Journal of the American Chemical Society 124(9): 2035-2041.
- Dokter A.M., Hemert M.C. van, Velt C.M. in 't, Hoef K. van der, Lugtenburg J., Frank H.A. & Groenen E.J.J. (2002), Resonance Raman spectrum of all-trans spheroidene. DFT analysis and isotope labeling, The Journal of Physical Chemistry A 106(41): 9463-9469.
- Smit R.H.M., Noat Y., Untiedt C., Lang N.D., Hemert M.C. van & Ruitenbeek J.M. van (2002), Measurement of the conductance of a hydrogen molecule, Nature 419: 906-909.
- Harrevelt R. van, Hemert M.C. van & Schatz G.C. (2002), The CH+H reaction studied with quantum-mechanical and classical trajectory calculations, The Journal of Chemical Physics 116(14): 6002-6011.
- Harrevelt R. van & Hemert M.C. van (2001), Photodissociation of water in the A band revisited with new potential energy surfaces, The Journal of Chemical Physics 114: 9543-9562.
- Harich S.A., Yang X.F., Harrevelt R. van & Hemert M.C. van (2001), Single rotational product propensity in the photodissociation of HOD, Physical Review Letters 87(26): 263001.
- Fillion J.H., Harrevelt R. van, Ruiz J.C., Castlillejo M., Zanganeh A.H., Lemaire J.L., Hemert M.C. van & Rostas F. (2001), Photodissociation of H2O and D2O in the B, C and D states (134-119 nm), J.of Chemical Physics 105(A): 11414-11424.
- Harrevelt R. van, Hemert M.C. van & Schatz G.C. (2001), A comparative quantum-classical study of photodissociation of water in the B band, 105: 11480-11487.
- Harrevelt R. van & Hemert M.C. van (2000), Photodissociation of Water. I. Electronic Structure Calculations for the Excited States, The Journal of Chemical Physics 112: 5777-5786.
- Harrevelt R. van & Hemert M.C. van (2000), Photodissociation of water. II. Wave Packet Calculations for the photofragmentation of H2O and D2O in the B Band, The Journal of Chemical Physics 112: 5787-5808.
- Geerlings J.D., Varma C.A.G.O. & Hemert M.C. van (2000), Molecular Dynamics Studies of a Dipole in Liquid Dioxanes, B 104: 56-64.
- Sommerdijk H.T. & Hemert M.C. van (2000), Ab Initio Calculations of the Spin-Orbit Splitting in the C State of CF4+ Including the Dynamical Jahn-Teller Effect, The Journal of Chemical Physics 112: 4124-4131.
- Geerlings J.D., Varma C.A.G.O. & Hemert M.C. van (2000), Simulation of a Liquid State Photoinduced Enol-Keto Tautomerization Involving Long-Range Proton Transfer, A104: 7409-7419.
- Brouwer A.C.J., Groenen E.J.J., Hemert M.C. van & Schmidt J. (1999), Isotope Shifts and Intersystem Crossing for Pentacene in p-Terphenyl. A Model System for Single-Molecule Dynamics, The Journal of Physical Chemistry A 103(45): 8959-8965.
- Azinovic D., Milosevic S., Pichler G., Hemert M.C. van & Duren R. (1999), LiAr, LiKr and LiXe excimers: Photochemical Formation of the 3(2)Sigma(+)-1(2)Sigma(+) Bands, European Physical Journal D 6(3): 333-341.
- Kroes G.J., Hemert M.C. van, Billing G.D. & Neuhauser D. (1997), Photodissociation of CH2 .6. Three-dimensional quantum dynamics of the dissociation through the coupled 2A'' and 3A'' states, The Journal of Chemical Physics 107(15): 5757-5770.
- Kroes G.J., Hemert M.C. van, Billing G.D. & Neuhauser D. (1997), Photodissociation of CH2(1 B-3(1)) through the coupled 2 A'' and 3 A'' states: Quantitative branching ratios for the production of CH+H and C+H-2, Chemical Physics Letters 271(4-6): 311-319.
- Kroes G.J. & Hemert M.C. van (1994), Photodissociation of CH2 .4. predicted resonance raman emission-spectrum of photodissociating (CH2)-C-3, The Journal of Chemical Physics 100(2): 1128-1147.
- Beärda R.A., Kroes G.J., Hemert M.C. van, Heumann B., Schinke R. & Dishoeck E.F. van (1994), Photodissociation of CH2 .3. 2-dimensional dynamics of the dissociation of CH2, CD2, and CHD through the first excited triplet-state, The Journal of Chemical Physics 100(2): 1113-1127.
- Kroes G.J., Dishoeck E.F. van, Bearda R.A. & Hemert M.C. van (1993), Photodissociation of CH2 .2. 3-dimensional wave-packet calculations on dissociation through the 1st excited triplet-state, The Journal of Chemical Physics 99(1): 228-236.
- Ros M., Groenen E.J.J. & Hemert M.C. van (1992), The ab initio calculations on the lower excited states of short-chain polyenals, Journal of the American Chemical Society 114(17): 6820-6827.
- Buma W.J., Groenen E.J.J. & Hemert M.C. van (1990), Ab initio calculations on the structure of pyridine in its lowest triplet state, Journal of the American Chemical Society 112(14): 5447-5451.