Universiteit Leiden

nl en

Marc van Hemert

Hoogleraar / emeritus

Naam
Prof.dr. M.C. van Hemert
Telefoon
+31 71 527 4244
E-mail
m.hemert@chem.leidenuniv.nl

Hoogleraar / emeritus

  • Wiskunde en Natuurwetenschappen
  • Leiden Institute of Chemistry
  • LIC/Theoretical Chemistry

Werkadres

Gorlaeus Laboratoria
Einsteinweg 55
2333 CC Leiden
Kamernummer DM.014

Contact

  • Hemert M.C. van, Takahashi J. & Dishoeck E.F van. (2015), Molecular Dynamics Study of the Photodesorption of CO Ice, Journal of Physical Chemistry 119(24): 6354-6369.artikel in tijdschrift (refereed)
  • 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, Journal of Physical Chemistry C 118(1): 513-522.artikel in tijdschrift (refereed)
  • 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 AMORPHOUS WATER-ICE ENVIRONMENTS, ASTROPHYSICAL JOURNAL 781(1): 16.artikel in tijdschrift (refereed)
  • Brooke J.S.A., Bernath P.F., Western C.M. & van Hemert M.C. (2014), Line strenghts of rovibrational and rotational transitions within the X-3 Sigma(-) ground state of NH, Journal of Chemical Physics 141(5): 054310.artikel in tijdschrift (refereed)
  • 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.artikel in tijdschrift (refereed)
  • Li Xiaohu, Arasa Carina, van Hemert Marc C. & van Dishoeck Ewine F. (2013), Effects of Reagent Rotation and Vibration on H plus OH (v, j)-> O + H-2, Journal of Physical Chemistry A 117(48): 12889-12896.artikel in tijdschrift (refereed)
  • Arasa C., Hemert M.C. van, Dishoeck E.F. van & Kroes GJ. (2013), Molecular Dynamics Simulations of CO2 Formation in Interstellar Ices, Journal of Physical Chemistry A 117(32): 7064-7074.artikel in tijdschrift (refereed)
  • 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, Journal of Physical Chemistry A 115(34): 9552-9556.artikel in tijdschrift (refereed)
  • Boereboom, Jelle M.; van Hemert, Marc C.; Neugebauer & Johannes (2011), The Resonance Raman Spectra of Spheroidene Revisited with a First-Principles Approach, Chemical Physics Chemistry 12(17): 3157-3169.artikel in tijdschrift (refereed)
  • Pino I., Kroes G.J. & van Hemert M.C. (2010), Hydrogen dissociation on small aluminum clusters, Journal of Chemical Physics 133(18): 184304.artikel in tijdschrift (refereed)
  • Hemert M.C. van & Dishoeck E.F. van (2008), Photodissociation of small carbonaceous molecules of astrophysical interest, Chemical Physics 343: 292-302.artikel in tijdschrift (refereed)
  • Avila G. & Hemert M.C. van (2008), The photoassociation of the water dimer in the à band: A twelve dimensional quasiclassical study, Journal of Chemical Physics 128(144313).artikel in tijdschrift (refereed)
  • Harrevelt R. van & Hemert M.C. van (2008), Quantum Mechanical Calculations for the H2O + h O(1D) + H2 Photodissociation Process, Journal of Physical Chemistry A 112(14): 3002-3009.artikel in tijdschrift (refereed)
  • Avila G., Kroes G.J. & Hemert M.C. van (2008), The photodissociation of the water dimer in the A band: A twelve-dimensional quasiclassical study, Journal of Chemical Physics 128(21).artikel in tijdschrift (refereed)
  • 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: 981-991.artikel in tijdschrift (refereed)
  • Barinovs G. & Hemert M.C. van (2006), CH+ Radiative Association, The Astrophysical Journal 636: 923-926.artikel in tijdschrift (refereed)
  • 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, Journal of Chemical Physics 123(3).artikel in tijdschrift
  • 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.artikel in tijdschrift (refereed)
  • 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.artikel in tijdschrift (refereed)
  • Harrevelt R. van, Hemert M.C. van & Schatz G.C. (2002), The CH+H reaction studied with quantum-mechanical and classical trajectory calculations, Journal of Chemical Physics 116(14): 6002-6011.artikel in tijdschrift (refereed)
  • 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.artikel in tijdschrift (refereed)
  • 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 sphaeroidene. DFT analysis and isotope labeling, Journal of Physical Chemistry A 106: 9463-9469.artikel in tijdschrift (refereed)
  • 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.artikel in tijdschrift (refereed)
  • 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), The resonance Raman spectrum of all-trans spheroidene. DFT analysis and isotope labeling, Journal of Physical Chemistry A 106(41): 9463-9469.artikel in tijdschrift (refereed)
  • Harrevelt R. van & Hemert M.C. van (2001), Photodissociation of water in the A band revisited with new potential energy surfaces, Journal of Chemical Physics 114: 9543-9562.artikel in tijdschrift (refereed)
  • 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: 263001.artikel in tijdschrift (refereed)
  • Harrevelt R. van, Hemert M.C. van & Schatz G.C. (2001), A comparative quantum-classical study of photodissociation of water in the B band, Journal of Physical Chemistry A 105: 11480-11487.artikel in tijdschrift (refereed)
  • 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.artikel in tijdschrift (refereed)
  • Geerlings J.D., Varma C.A.G.O. & Hemert M.C. van (2000), Molecular Dynamics Studies of a Dipole in Liquid Dioxanes, Journal of Physical Chemistry B 104: 56-64.artikel in tijdschrift (refereed)
  • 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, Journal of Chemical Physics 112: 4124-4131.artikel in tijdschrift (refereed)
  • Harrevelt R. van & Hemert M.C. van (2000), Photodissociation of Water. I. Electronic Structure Calculations for the Excited States, Journal of Chemical Physics 112: 5777-5786.artikel in tijdschrift (refereed)
  • 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, Journal of Chemical Physics 112: 5787-5808.artikel in tijdschrift (refereed)
  • 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, Journal of Physical Chemistry A104: 7409-7419.artikel in tijdschrift (refereed)
  • 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. The model system of single-molecule spectroscopy, Journal of Physical Chemistry A 45(103): 8959-8965.artikel in tijdschrift (refereed)
  • 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, Journal of Physical Chemistry A 103(45): 8959-8965.artikel in tijdschrift (refereed)
  • 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.artikel in tijdschrift (refereed)
  • 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, JOURNAL OF CHEMICAL PHYSICS 107(15): 5757-5770.artikel in tijdschrift (refereed)
  • 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.artikel in tijdschrift (refereed)
  • Hemert M.C. van, Kroes G.J., Bearda R. & Dishoeck E.F. van (1994), Photodissociation of CH2 through coupled excited triplet-states, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 208: 259-PHYS.artikel in tijdschrift (refereed)
  • Kroes G.J. & Hemert M.C. van (1994), Photodissociation of CH2 .4. predicted resonance raman emission-spectrum of photodissociating (CH2)-C-3, JOURNAL OF CHEMICAL PHYSICS 100(2): 1128-1147.artikel in tijdschrift (refereed)
  • Bearda 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, JOURNAL OF CHEMICAL PHYSICS 100(2): 1113-1127.artikel in tijdschrift (refereed)
  • 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, JOURNAL OF CHEMICAL PHYSICS 99(1): 228-236.artikel in tijdschrift (refereed)

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