Mark Somers
Universitair docent
- Naam
- Dr. M.F. Somers
- Telefoon
- +31 71 527 4437
- m.somers@chem.leidenuniv.nl
- ORCID iD
- 0009-0004-4101-7789
Universitair docent
- Wiskunde en Natuurwetenschappen
- Leiden Institute of Chemistry
- LIC/Energy & Sustainability
- LIC/ES/Theoretical Chemistry
Ontwikkelaar ICT
- Wiskunde en Natuurwetenschappen
- Leiden Institute of Chemistry
- LIC/Energy & Sustainability
- LIC/ES/Theoretical Chemistry
- Sah Mantu K., Naskar K., Adhikari S., Smits B. & Meyer J. Somers M.F. (2024), On the quantum dynamical treatment of surface vibrational modes for reactive scattering of H2 from Cu(111) at 925 K, The Journal of Chemical Physics 161(1): 014306.
- Powell Andrew D. Gerrits Nick Tchakoua Theophile Somers Mark F. Busnengo Heriberto F. Meyer Jörg Kroes Geert-Jan Doblhoff-Dier Katharina (2024), Best-of-both-worlds predictive approach to dissociative chemisorption on metals, Journal of Physical Chemistry Letters 15(1): 307-315.
- Smits B. & Somers M. F. (2023), The quantum dynamics of H2 on Cu(111) at a surface temperature of 925 K: comparing state-of-the-art theory to state-of-the-art experiments 2, The Journal of Chemical Physics 158: 014704.
- Tchakoua T., Powell A.D., Gerrits N., Somers M.F., Doblhoff-Dier K., Busnengo H.F. & Kroes G.J. (2023), Simulating highly activated sticking of H2 on Al(110): quantum versus quasi-classical dynamics, The Journal of Physical Chemistry Part C 127(11): 5395-5407.
- Smits B., Litjens L.G.B. & Somers M.F. (2022), Accurate description of the quantum dynamical surface temperature effects on the dissociative chemisorption of H2 from Cu(111), The Journal of Chemical Physics 156(21): 214706.
- Smits B. & Somers M.F. (2022), The quantum dynamics of H2 on Cu(111) at a surface temperature of 925K: comparing state-of-the-art theory to state-of-the-art experiments, The Journal of Chemical Physics 157(13): 134704.
- Chadwick H., Somers M.F., Stewart A.C., Alkoby Y., Carter T.J.D., Butkovicova D. & Alexandrowicz G. (2022), Stopping molecular rotation using coherent ultra-low-energy magnetic manipulations, Nature Communications 13: 2287.
- Dutta J., Naskar K., Adhikari S., Meyer J. & Somers M.F. (2022), Effect of surface temperature on quantum dynamics of D2 on Cu(111) using a chemically accurate potential energy surface, The Journal of Chemical Physics 157: 194112.
- Joy D., Souvik M., Satrajit A., Spiering P., Meyer J. & Somers M.F. (2021), Effect of surface temperature on quantum dynamics of H2 on Cu(111) using a chemically accurate potential energy surface, The Journal of Chemical Physics 154: 104103.
- Smits B. & Somers M.F. (2021), Beyond the static corrugation model: dynamic surfaces with the embedded atom method, The Journal of Chemical Physics 154(7): 074710.
- Hansen T., Lebedel L., Remmerswaal W.A., Vorm S. van der, Wander D.P.A., Somers M., Overkleeft H.S., Filippov D.V., Désiré J., Mingot A., Bleriot Y., Marel G.A. van der, Thibaudeau S. & Codée J.D.C. (2019), Defining the SN1 Side of Glycosylation Reactions: Stereoselectivity of Glycopyranosyl Cations, ACS Central Science 5(5): 781-788.
- Nour Ghassemi E., Smeets E.W.F., Somers M.F., Kroes G.J., Groot I.M.N., Juurlink LB.F. & Füchsel G. (2019), Transferability of the Specific Reaction Parameter Density Functional for H2 + Pt(111) to H2 + Pt(211), The Journal of Physical Chemistry Part C 123(5): 2973-2986.
- Tchakoua T., Smeets E.W.F., Somers M.F. & Kroes G.J. (2019), Toward a Specific Reaction Parameter Density Functional for H2 + Ni(111): Comparison of Theory with Molecular Beam Sticking Experiments, The Journal of Physical Chemistry Part C 123(33): 20420-20433.
- Ghassemi E.N., Somers M.F. & Kroes G.J. (2019), Assessment of Two Problems of Specific Reaction Parameter Density Functional Theory: Sticking and Diffraction of H-2 on Pt(111), The Journal of Physical Chemistry Part C 123(16): 10406-10418.
- Spiering P., Wijzenbroek M. & Somers M.F. (2018), An improved static corrugation model, The Journal of Chemical Physics 149(23): 234702.
- Ghassemi E.N., Somers M.F. & Kroes G.J. (2018), Test of the transferability of the specific reaction parameter functional for H2 + Cu(111) to D2 + Ag(111), The Journal of Physical Chemistry Part C 122(40): 22939-22952.
- Godsi O., Corem G., Alkoby Y., Cantin T., Krems R.V., Somers M.F., Meyer J., Kroes G.J., Maniv T. & Alexandrowicz G. (2017), A general method for controlling and resolving rotational orientation of molecules in molecule-surface collisions, Nature Communications 8: 15357.
- Nour-Ghassemi E., Wijzenbroek M., Somers M.F. & Kroes G.J. (2017), Chemically accurate simulation of dissociative chemisorption of D2 on Pt(111), Chemical Physics Letters 683: 329–335.
- Cueto M. del, Muzas A.S., Somers M.F., Kroes G.J., Díaz C. & Martín F. (2017), Exploring surface landscapes with molecules: rotationally induced diffraction of H2 on LiF(001) under fast grazing incidence conditions, Physical Chemistry Chemical Physics 19(25): 16317-16322.
- Muzas A.S., Cueto M. del, Gatti F., Somers M.F., Kroes G.J., Martín F. & Díaz C. (2017), H2/LiF(001) diffractive scattering under fast grazing incidence using a DFT-based potential energy surface, Physical Review B: Condensed Matter 96(20): 205432.
- Wijzenbroek M., Klein D.M., Smits B., Somers M.F. & Kroes G.J. (2015), Performance of a Non-Local Van der Waals Density Functional on the Dissociation of H2 on Metal Surfaces, The Journal of Physical Chemistry A 119(50): 12146–12158.
- Sementa L., Wijzenbroek M., Van Kolck B.J., Somers M.F., Al-Halabi A., Busnengo H.F., Olsen R.A., Kroes G.J., Rutkowski M., Thewes C., Kleimeier N.F. & Zacharias H. (2013), Reactive scattering of H-2 from Cu(100): Comparison of dynamics calculations based on the specific reaction parameter approach to density functional theory with experiment, The Journal of Chemical Physics 138(4): 044708.
- Bonfanti M., Somers M.F., Diaz Cristina, Busnengo H.F. & Kroes G.J. (2013), 7D Quantum Dynamics of H-2 Scattering from Cu(111): The Accuracy of the Phonon Sudden Approximation, Zeitschrift für Physikalische Chemie 227: 1397-1420.
- Boereboom J.M., Wijzenbroek M., Somers M.F. & Kroes G.J. (2013), Towards a specific reaction parameter density functional for reactive scattering of H2 from Pd(111), The Journal of Chemical Physics 139: 244707.
- Chen J.C., Ramos M., Arasa C., Juanes-Marcos J.C., Somers M.F., Martinez A.E., Diaz C., Olsen R.A. & Kroes G.J. (2012), Dynamics of H-2 dissociation on the 1/2 ML c(2 x 2)-Ti/Al(100) surface, Physical Chemistry Chemical Physics 14(9): 3234-3247.
- Thomas P.S., Somers M.F., Hoekstra A.W. & Kroes G.J. (2012), Chebyshev high-dimensional model representation (Chebyshev-HDMR) potentials: application to reactive scattering of H-2 from Pt(111) and Cu(111) surfaces, Physical Chemistry Chemical Physics 14(24): 8628-8643.
- Wijzenbroek M. & Somers M.F. (2012), Static surface temperature effects on the dissociation of H-2 and D-2 on Cu(111), The Journal of Chemical Physics 137(5): 054703.
- Bonfanti M., Diaz C., Somers M.F. & Kroes G.J. (2011), Hydrogen dissociation on Cu(111): the influence of lattice motion. Part I, Physical Chemistry Chemical Physics 13(10): 4552.
- Chen J.C., Juanes-Marcos J.C., Woittequand S., Somers M.F., Diaz C., Olsen R.A. & Kroes G.J. (2011), Six-dimensional quasiclassical and quantum dynamics of H(2) dissociation on the c(2 x 2)-Ti/Al(100) surface, The Journal of Chemical Physics 134(11): 114708.
- Nieto P., Farias D., Miranda R., Luppi M., Baerends E.J., Somers M.F., Van der Niet M.J.T.C., Olsen R.A. & Kroes G.J. (2011), Diffractive and reactive scattering of H(2) from Ru(0001): experimental and theoretical study, Physical Chemistry Chemical Physics 13(18): 8583-8597.
- Groot I.M.N., Juanes-Marcos J.C., Diaz C., Somers M.F., Olsen R.A. & Kroes G.J. (2010), Dynamics of dissociative adsorption of hydrogen on a CO-precovered Ru(0001) surface: a comparison of theoretical and experimental results, Physical Chemistry Chemical Physics 12(6): 1331-1340.
- Laurent G., Barredo D., Farias D., Miranda R., Diaz C., Riviere P., Somers M.F. & Martin F. (2010), Experimental and theoretical study of rotationally inelastic diffraction of D-2 from NiAl(110), Physical Chemistry Chemical Physics 12(43): .
- Riviere P., Somers M.F., Kroes G.J. & Martin F. (2006), Quantum dynamical study of the H-2 and D-2 dissociative adsorption and diffraction from the NiAl (110) alloy surface, PHYSICAL REVIEW B 73(20): .
- Diaz C., Busnengo H.F., Riviere P., Farias D., Nieto P., Somers M.F., Kroes G.J., Salin A. & Martin F. (2005), A classical dynamics method for H-2 diffraction from metal surfaces, The Journal of Chemical Physics 122(15): 154706.
- Nave S., Lemoine D., Somers M.F., Kingma S.M. & Kroes G.J. (2005), Six-dimensional quantum dynamics of (v=0,j=0)D-2 and of (v=1,j=0)H-2 scattering from Cu(111), The Journal of Chemical Physics 122(21): .
- Nave S., Lemoine D., Somers M.F., Kingma S.M. & Kroes G.J. (2005), Publisher's Note: "Six-dimensional quantum dynamics of (v=0, j=0)D-2 and of (v=1, j=0)H-2 scattering from Cu(111)" (vol 122, pg 214709, 2005), The Journal of Chemical Physics 123(7): .
- Kroes G.J. & Somers M.F. (2005), Six-dimensional dynamics of dissociative chemisorption of H-2 on metal surfaces, Journal of Theoretical & Computational Chemistry 4(2): 493-581.
- Diaz C., Somers M.F., Kroes G.J., Busnengo H.F., Salin A. & Martin F. (2005), Quantum and classical dynamics of H-2 scattering from Pd(111) at off-normal incidence, Physical Review B: Condensed Matter 72(3): .
- Somers M.F. (31 maart 2004), Six-Dimensional Quantum Dynamics of Dissociative Chemisorption of Hydrogen on Metal Surfaces (Dissertatie. Leiden Institute of Chemistry, Faculty of Science, Leiden University). Promotor(en): Kroes G.J.
- Kingma S.M., Somers M.F., Pijper E., Kroes G.J., Olsen R.A. & Baerends E.J. (2003), Diffractive and reactive scattering of (v=0, j=0) HD from Pt(111): Six-dimensional quantum dynamics compared with experiment, The Journal of Chemical Physics 118: 4190-4197.
- Kingma S.M., Somers M.F., Pijper E., Kroes G.J., Olsen R.A. & Baerends E.J. (2003), Diffractive and reactive scattering of (v=0, j=0)HD from Pt(111): six-dimensional quantum dynamics compared with experiment, The Journal of Chemical Physics 118(9): 4190-4197.
- Somers M.F., McCormack D.A., Kroes G.J., Olsen R.A., Baerends E.J. & Mowrey R.C. (2002), Signatures of site-specific reaction of H2 on Cu(100), The Journal of Chemical Physics 117: 6673-6687.
- Olsen R.A., Busnengo H.F., Salin A., Somers M.F., Kroes G.J. & Baerends E.J. (2002), Constructing accurate potential energy surfaces for a diatomic molecule interacting with a solid surface: H2 + Pt(111) and H2 + Cu(100), The Journal of Chemical Physics 116: 3841.
- Busnengo H.F., Pijper E., Somers M.F., Kroes G.J., Salin A., Lemoine D. & Dong W. (2002), Six-dimensional quantum and classical dynamics study of H2 (v=0,j=0) scattering from Pd(111), Chemical Physics Letters 356: 515-522.
- Somers M.F., Kingma S.M., Pijper E., Kroes G.J. & Lemoine D. (2002), Six-dimensional quantum dynamics of scattering of (v=0,j=0) H2 from Cu(111); test of two LEPS potential energy surfaces, Chemical Physics Letters 360: 390-399.
- Pijper E., Somers M.F., Kroes G.J., Baerends E.J., Olsen R.A., Busnengo H.F., Salin A. & Lemoine D. (2001), Six-dimensional quantum dynamics of scattering of (v=0, j=0) H2 from Pt(111): comparison to experiment and to classical dynamics results, Chemical Physics Letters 347: 277-284.