Marc van Hemert
Emeritus hoogleraar Theoretische chemie
- Naam
- Prof.dr. M.C. van Hemert
- Telefoon
- +31 71 527 4244
- m.hemert@chem.leidenuniv.nl
Emeritus hoogleraar Theoretische chemie
- Wiskunde en Natuurwetenschappen
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- Pino I., Kroes G.J. & Van Hemert M.C. (2010), Hydrogen dissociation on small aluminum clusters, The Journal of Chemical Physics 133(18): 184304.
- 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.
- 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): .
- 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.
- 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.
- 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.
- 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.
- 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.
- 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 (2001), Photodissociation of water in the A band revisited with new potential energy surfaces, The Journal of Chemical Physics 114: 9543-9562.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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. & 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.
- 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.