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
- Zannese M., Tabone B., Habart E., Goicoechea J.R., Zanchet A., Dishoeck E.F. van, Hemert M.C. van, Black J.H., Tielens A.G.G.M., Veselinova A., Jambrina P.G., Menendez M., Verdasco E., Aoiz F.J., Gonzalez-Sanchez L., Trahin B., Dartois E., Berne O., Peeters E., He J., Sidhu A., Chown R., Schroetter I., Putte D. van de, Canin A., Alarcon F., Abergel A., Bergin E.A., Bernard-Salas J., Boersma C., Bron E., Cami J., Dicken D., Elyajouri M., Fuente A., Gordon K.D., Issa L., Joblin C., Kannavou O., Khan B., Languignon D., Le Gal R., Maragkoudakis A., Meshaka R., Okada Y., Onaka T., Pasquini S., Pound M.W., Robberto M., Roellig M., Schefter B., Schirmer T., Vicente S. & Wolfire M.G. (2024), OH as a probe of the warm-water cycle in planet-forming disks, Nature Astronomy 8: 577–586.
- Ferrari B.C., Hemert M.C. van, Meyer J. & Lamberts A.L.M. (2024), Vibrational energy relaxation in solid carbon monoxide, The Journal of Physical Chemistry Part C 128(49): 21060-21072.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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. (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.
- 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.
- 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), Simulation of a Liquid State Photoinduced Enol-Keto Tautomerization Involving Long-Range Proton Transfer, A104: 7409-7419.
- 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.
- 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.
- 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.
- 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.
- 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(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, 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 (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.