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REFEREED JOURNAL PUBLICATIONS

Publications HAL de lewerenz de la collection MSME

2018

ref_biblio
Mirjana Mladenovic, Marius Lewerenz. Comparison of Spectroscopic Strategies to Determine Molecular Geometries and the Impact of Nuclear versus Atomic Masses: The Example of HCO + and HOC +. Molecular Physics, Taylor & Francis, 2018. ⟨hal-01762179⟩
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https://hal-auf.archives-ouvertes.fr/hal-01762179/file/article_mass_hal.pdf BibTex

2017

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Devis Di Tommaso, M. Prakash, T. Lemaire, Marius Lewerenz, N. H. de Leeuw, et al.. Molecular Dynamics Simulations of Hydroxyapatite Nanopores in Contact with Electrolyte Solutions: The Effect of Nanoconfinement and Solvated Ions on the Surface Reactivity and the Structural, Dynamical, and Vibrational Properties of Water. Crystals, MDPI, 2017, 7 (2), pp.57. ⟨hal-01590914⟩
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M. Prakash, T. Lemaire, N. H. de Leeuw, Marius Lewerenz, Devis Di Tommaso, et al.. Transport properties of water molecules confined between hydroxyapaptite surfaces: A Molecular dynamics simulation approach. Applied Surface Science, Elsevier, 2017, 418. ⟨hal-01590925⟩
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M. Prakash, T. Lemaire, N. H. de Leeuw, M Caruel, Marius Lewerenz, et al.. Anisotropic diffusion of water molecules in hydroxyapatite nanopores. Physics and Chemistry of Minerals, Springer Verlag, 2017, 44 (7), pp.509-519. ⟨hal-01590951⟩
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2015

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T.T. Pham, T. Lemaire, Evangéline Capiez-Lernout, Marius Lewerenz, Quy-Dong To, et al.. Properties of water confined in hydroxyapatite nanopores as derived from molecular dynamics simulations. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2015, 134 (5), pp.59. ⟨hal-01166581⟩
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2014

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David Bonhommeau, Marius Lewerenz, Marie-Pierre Gaigeot. MCMC2 (version 1.1): A Monte Carlo code for multiply-charged clusters. Computer Physics Communications, Elsevier, 2014, pp.1188-1191. ⟨10.1016/j.cpc.2013.09.026⟩. ⟨hal-01078652⟩
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https://hal.archives-ouvertes.fr/hal-01078652/file/comphy5154-new.pdf BibTex
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Gediminas Galinis, Cephise Cacho, Richard T. Chapman, Andrew M. Ellis, Marius Lewerenz, et al.. Probing the structure and dynamics of molecular complexes using rotational wavepackets. Physical Review Letters, American Physical Society, 2014, 113, pp.043004. ⟨10.1103/PhysRevLett.113.043004⟩. ⟨hal-01078673⟩
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Gediminas Galinis, L.G. Mendoza Luna, Mark Watkins, A. M. Ellis, Russell S. Minns, et al.. Formation of coherent rotational wavepackets in small molecule-helium clusters using impulsive alignment. Faraday Discussions, Royal Society of Chemistry, 2014, ⟨10.1039/c4fd00099d⟩. ⟨hal-01078662⟩
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2013

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M. Mladenovic, Marius Lewerenz. Ab initio prediction of the rovibrational levels of the He-CO+ ionic complex. Molecular Physics, Taylor & Francis, 2013, pp.1. ⟨10.1080/00268976.2013.783722⟩. ⟨hal-00823746⟩
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https://hal.archives-ouvertes.fr/hal-00823746/file/article-provera.pdf BibTex

2011

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S. Wong, D. Benoit, Marius Lewerenz, A. Brown, P.-N. Roy. Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: Application to formaldehyde. Journal of Chemical Physics, American Institute of Physics, 2011, 134, pp.094110. ⟨10.1063/1.3553179⟩. ⟨hal-00830365⟩
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https://hal.archives-ouvertes.fr/hal-00830365/file/wong11.pdf BibTex

2010

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P. Slavícek, Marius Lewerenz. Snowballs, quantum solvation and coordination: lead ions inside small helium droplets. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2010, 12, pp.1152-1161. ⟨10.1039/b918186e⟩. ⟨hal-00830349⟩
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https://hal.archives-ouvertes.fr/hal-00830349/file/slavicek10.pdf BibTex

2009

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M. Mladenovic, Marius Lewerenz, M.C. Mccarthy, P. Thaddeus. Isofulminic acid, HONC: Ab initio theory and microwave spectroscopy. Journal of Chemical Physics, American Institute of Physics, 2009, 131 (17), pp.174308. ⟨10.1063/1.3257680⟩. ⟨hal-00750631⟩
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https://hal-upec-upem.archives-ouvertes.fr/hal-00750631/file/JChemPhys_131_174308.pdf BibTex
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M. Mladenovic, M. Elhiyani, Marius Lewerenz. Quasilinearity in tetratomic molecules: An ab initio study of the CHNO family. Journal of Chemical Physics, American Institute of Physics, 2009, 130 (15), pp.154109. ⟨10.1063/1.3111810⟩. ⟨hal-00750634⟩
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https://hal-upec-upem.archives-ouvertes.fr/hal-00750634/file/JChemPhys_130_154109.pdf BibTex
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M. Mladenovic, M. Elhiyani, Marius Lewerenz. Electric and magnetic properties of the four most stable CHNO isomers from ab initio CCSD(T) studies. Journal of Chemical Physics, American Institute of Physics, 2009, 131 (3), pp.034302. ⟨10.1063/1.3173275⟩. ⟨hal-00750632⟩
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https://hal-upec-upem.archives-ouvertes.fr/hal-00750632/file/JChemPhys_131_034302.pdf BibTex

2008

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M. Mladenovic, Marius Lewerenz, G. Cilpa, P. Rosmus, Gilberte Chambaud. Exploration of the NH3-H2 van der Waals interaction by high level ab initio calculations. Chemical Physics, Elsevier, 2008, 346 (1-3), pp.237. ⟨10.1016/j.chemphys.2008.03.004⟩. ⟨hal-00750850⟩
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https://hal-upec-upem.archives-ouvertes.fr/hal-00750850/file/Final-ChemPhys_346.pdf BibTex
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M. Mladenovic, Marius Lewerenz. Equilibrium structure and energetics of CHNO isomers: Steps towards ab initio rovibrational spectra of quasi-linear molecules. Chemical Physics, Elsevier, 2008, 343 (2-3), pp.129. ⟨10.1016/j.chemphys.2007.06.033⟩. ⟨hal-00750855⟩
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https://hal-upec-upem.archives-ouvertes.fr/hal-00750855/file/Final-ChemPhys_343.pdf BibTex

COMMUNICATIONS IN INTERNATIONAL AND NATIONAL CONFERENCES

2016

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Muthuramalingam Prakash, Thibault Lemaire, Marius Lewerenz, Devis Di Tommaso, Nora de Leeuw, et al.. Molecular Dynamics Simulation Studies of Water and Ion Transport in Bone Interfaces. A Focus on Anisotropic Diffusion. 2nd CCPBioSim/CCP5 Multiscale Modelling Conference,, Apr 2016, Manchester, United Kingdom. ⟨hal-01812505⟩
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Thibault Lemaire, Muthuramalingam Prakash, Marius Lewerenz, Devis Di Tommaso, Nora de Leeuw, et al.. Possibility of Anisotropic Water and Ionic Diffusion in Bone Nanopores: A Molecular Dynamics Study. 22nd Congress of the European Society of Biomechanics, Jul 2016, Lyon, France. ⟨hal-01812498⟩
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2013

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D. Domin, Marius Lewerenz. A quantum Monte Carlo Study of NO$^+$ in small helium clusters. International Conference on Quantum Fluid Clusters, QFC2013, Jun 2013, Regensburg, Germany. ⟨hal-00839778⟩
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Marius Lewerenz, M. Mladenovic. Size dependent vibrational frequency shift of CO+ ions inside helium clusters (Contribution selected for oral presentation). 112. Hauptversammlung der Deutschen Bunsengesellschaft, May 2013, Karlsruhe, Germany. ⟨hal-00832571⟩
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Marius Lewerenz. The cluster size dependent vibrational frequency shift of CO+ ions inside helium clusters. International Conference on Quantum Fluid Clusters, QFC2013, Jun 2013, Regensburg, Germany. ⟨hal-00832552⟩
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2012

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J. Jiang, Marius Lewerenz, M. Mladenovic. Quantum Simulations of Helium Clusters with Open Shell and Ionic Dopants (Contribution selected for oral presentation). 22nd International Conference on High Resolution Molecular Spectroscopy (PRAHA2012), Sep 2012, Praha, Czech Republic. ⟨hal-00832568⟩
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J. Jiang, Marius Lewerenz, M. Mladenovic. Quantum Simulations of Helium Clusters with Open Shell and Ionic Dopants. 18th Symposium on Atomic and Surface Physics and Related Topics (SASP2012), Jan 2012, Alpe d'Huez, France. pp.229-230. ⟨hal-00832565⟩
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2011

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Marius Lewerenz. Snowballs, quantum solvation and coordination: Quantum simulations of ion doped helium clusters. Baltic Cruise Seminar, Jan 2011, Helsinki/Stockholm, Finland. ⟨hal-00832021⟩
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Marius Lewerenz. Quantum simulations of helium clusters with charged and open shell dopants. W. E. Heraeus Seminar ''Helium nanodroplets - Confinement for Cold Molecules and Cold Chemistry, May 2011, Bad Honnef, Germany. ⟨hal-00832022⟩
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J. Jiang, Marius Lewerenz. Photodissociation of CH$_3$I in helium clusters: Theoretical study of photofragment stabilities (Contribution selected for oral presentation). International Meeting on Atomic and Molecular Physics and Chemistry 2011 (IMAMPC), Jul 2011, Rennes, France. ⟨hal-00832564⟩
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2010

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M. Mladenovic, Marius Lewerenz. Rovibrational structure of the HeCO+ van der Waals complex. The Chemical Cosmos, Oct 2010, Grenoble, France. pp.1. ⟨hal-00823803⟩
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J. Jiang, Marius Lewerenz. Quantum Simulation of Mg$^+$He$_n$ and Ar$^+$He$_n$ Clusters. 17th Symposium on Atomic and Surface Physics and Related Topics (SASP 2010), Jan 2010, Obergurgl, Austria. pp.185-188. ⟨hal-00832556⟩
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P. Slavícek, Marius Lewerenz. Shell Structures in Pb$^{2+}$He$_n$ and Pb$^+$He$_n$ Clusters. 17th Symposium on Atomic and Surface Physics and Related Topics (SASP2010), Jan 2010, Obergurgl, Austria. pp.199-202. ⟨hal-00832558⟩
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2009

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Marius Lewerenz. Metal Atoms and Ions in Helium Clusters. Quantum Fluid Clusters, QFC09, May 2009, Dresden, Germany. ⟨hal-00832019⟩
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2008

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Marius Lewerenz. Doped Helium Clusters: Random Walks in Imaginary and Real Time. Latsis Symposium 2008 on Intramolecular Dynamics, Symmetry and Spectroscopy, Sep 2008, Zurich, Switzerland. ⟨hal-00832018⟩
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Marius Lewerenz. Quantum Monte Carlo calculations of metal atom solvation in helium clusters. The milli-Kelvin Day, Jul 2008, Barcelona, Spain. ⟨hal-00832017⟩
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M. Elhiyani, Marius Lewerenz. Magnesium doped helium clusters: Is the solvation problem solved?. 16th Symposium on Atomic and Surface Physics and Related Topics (SASP2008), Jan 2008, Les Diablerets, Switzerland. pp.158-161. ⟨hal-00832555⟩
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INVITED CONFERENCES

2013

ref_biblio
Marius Lewerenz. The cluster size dependent vibrational frequency shift of CO+ ions inside helium clusters. International Conference on Quantum Fluid Clusters, QFC2013, Jun 2013, Regensburg, Germany. ⟨hal-00832552⟩
Accès au bibtex

2011

ref_biblio
Marius Lewerenz. Snowballs, quantum solvation and coordination: Quantum simulations of ion doped helium clusters. Baltic Cruise Seminar, Jan 2011, Helsinki/Stockholm, Finland. ⟨hal-00832021⟩
Accès au bibtex
ref_biblio
Marius Lewerenz. Quantum simulations of helium clusters with charged and open shell dopants. W. E. Heraeus Seminar ''Helium nanodroplets - Confinement for Cold Molecules and Cold Chemistry, May 2011, Bad Honnef, Germany. ⟨hal-00832022⟩
Accès au bibtex

2009

ref_biblio
Marius Lewerenz. Metal Atoms and Ions in Helium Clusters. Quantum Fluid Clusters, QFC09, May 2009, Dresden, Germany. ⟨hal-00832019⟩
Accès au bibtex

2008

ref_biblio
Marius Lewerenz. Doped Helium Clusters: Random Walks in Imaginary and Real Time. Latsis Symposium 2008 on Intramolecular Dynamics, Symmetry and Spectroscopy, Sep 2008, Zurich, Switzerland. ⟨hal-00832018⟩
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ref_biblio
Marius Lewerenz. Quantum Monte Carlo calculations of metal atom solvation in helium clusters. The milli-Kelvin Day, Jul 2008, Barcelona, Spain. ⟨hal-00832017⟩
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INVITED CHAPTERS IN BOOKS

Publications HAL de lewerenz de la collection MSME

BOOKS

GUEST EDITOR OF BOOK SERIES

2012

ref_biblio
Marius Lewerenz, O. Dutuit, R. Marquardt. Proceedings of the 18th Symposium on Atomic and Surface Physics and Related Topics. Innsbruck University Press, pp.302, 2012. ⟨hal-00832554⟩
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Dernière mise à jour : 08/09/2015
       

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