Skip to Main content Skip to Navigation

Search by documents



...
hal-03127909v1  Journal articles
Linjie ZhengSébastien ZamithMathias Rapacioli. Dynamical simulation of collision-induced dissociation of pyrene dimer cation
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2021, 140 (2), ⟨10.1007/s00214-020-02716-7⟩
...
hal-02375800v1  Journal articles
Sébastien ZamithMingchao JiJean-Marc l'HermiteChristine JoblinLéo Dontot et al.  Thermal evaporation of pyrene clusters
Journal of Chemical Physics, American Institute of Physics, 2019, 151 (19), pp.194303. ⟨10.1063/1.5100264⟩
...
hal-02915964v1  Journal articles
Sébastien ZamithJean-Marc l'HermiteLéo DontotLinjie ZhengMathias Rapacioli et al.  Threshold collision induced dissociation of pyrene cluster cations
Journal of Chemical Physics, American Institute of Physics, 2020, 153 (5), pp.054311. ⟨10.1063/5.0015385⟩
hal-00950358v1  Journal articles
Chia-Ying WuWei-Tzou LuhFlorent GadéaWilliam Stwalley. The D (1)Sigma(+) state of (7)LiH: Comparison of observations with vibronic theory
Journal of Chemical Physics, American Institute of Physics, 2008, 128 (6), pp.064303. ⟨10.1063/1.2827132⟩
hal-01082891v1  Journal articles
Michael WormitMałgorzata OlejniczakAnna-Lena DeppenmeierAnastasia BorschevskyTrond Saue et al.  Strong enhancement of parity violation effects in chiral uranium compounds.
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16 (32), pp.17043-51. ⟨10.1039/c4cp01904k⟩
hal-01814771v1  Journal articles
Brandi WestRodriguez SarahAlicia SitSabria MohamadBethany Lowe et al.  Unimolecular reaction energies for polycyclic aromatic hydrocarbon ions
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2018, 20 (10), pp.7195-7205. ⟨10.1039/C7CP07369K⟩
hal-00836824v1  Journal articles
Xuefeng WangLester AndrewsColin Marsden. Infrared Spectra and Density Functional Calculations of the SUO2 Molecule
Inorganic Chemistry, American Chemical Society, 2009, 48 (14), pp.6888-6895. ⟨10.1021/ic900869f⟩
hal-00971765v1  Journal articles
Xuefeng WangLester AndrewsColin Marsden. Infrared Spectrum and Structure of Thorimine (HN=ThH2)
Chemistry - A European Journal, Wiley-VCH Verlag, 2007, 13 (19), pp.5601-5606. ⟨10.1002/chem.200700183⟩
hal-00836863v1  Book sections
Pierre VitorgeBertrand SibouletColin MarsdenThomas Vercoute. The Use of Models to Understand the Aqueous Chemistry of Uranium
Gerhardt H. Wolfe. Uranium: Compounds, Isotopes and Applications, Nova publishers, pp.241-285, 2009, 978-1-60692-573-7
hal-01912209v1  Journal articles
Mickaël VerilPina RomanielloArjan BergerPierre-Francois Loos. Unphysical Discontinuities in GW Methods
Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (10), pp.5220-5228. ⟨10.1021/acs.jctc.8b00745⟩
hal-00197119v1  Journal articles
J. VergnaudG. BouhadirD. BourissouLaure VendierMary Grellier et al.  Synthesis, structure and coordination of the ambiphilic ligand (2-picolyl) BCy2
Dalton Transactions, Royal Society of Chemistry, 2007, pp.2370-2372
hal-00872616v1  Journal articles
Marco VerdicchioStefano EvangelistiThierry LeiningerAntonio Monari. On the triplet ground state of tetrahedral X4 clusters (X = Li, Na, K, Cu).
Journal of Chemical Physics, American Institute of Physics, 2012, 136 (9), pp.094301-094307. ⟨10.1063/1.3687907⟩
...
hal-00760654v1  Journal articles
Libor VeisJakub ViŝňákTimo FleigStefan KnechtTrond Saue et al.  Relativistic quantum chemistry on quantum computers
Physical Review A, American Physical Society, 2012, 85, pp.030304. ⟨10.1103/PhysRevA.85.030304⟩
hal-01871724v1  Journal articles
B. TsukerblatAndrei PaliiJuan M. Clemente-JuanNicolas SuaudEugenio Coronado. Quantum Cellular Automata: a Short Overview of Molecular Problem
Acta Physica Polonica A, Polish Academy of Sciences. Institute of Physics, 2018, 133 (3), pp.329-335. ⟨10.12693/APhysPolA.133.329⟩
hal-01071976v1  Journal articles
Georges TrinquierVijay Gopal ChilkuriJean-Paul Malrieu. When a single hole aligns several spins: Double exchange in organic systems
Journal of Chemical Physics, American Institute of Physics, 2014, 140, pp.204113. ⟨10.1063/1.4878498⟩
hal-01630743v1  Journal articles
Georges TrinquierJean-Paul Malrieu. Spreading out spin density in polyphenalenyl radicals
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (40), pp.27623-27642 ⟨10.1039/C7CP04930G⟩
hal-01873571v1  Journal articles
Georges TrinquierI. PanfilovaJean-Paul Malrieu. Qualitative Views on the Polyradical Character of Long Acenes
Journal of Physical Chemistry A, American Chemical Society, 2018, 122 (34), pp.6926-6933. ⟨10.1021/acs.jpca.8b03344⟩
hal-01725102v1  Journal articles
Georges TrinquierJean-Paul Malrieu. Predicting the Open-Shell Character of Polycyclic Hydrocarbons in Terms of Clar Sextets
Journal of Physical Chemistry A, American Chemical Society, 2018, 122 (4), pp.1088-1103. ⟨10.1021/acs.jpca.7b11095⟩
hal-00835584v1  Journal articles
Georges TrinquierNicolas SuaudJean-Paul Malrieu. Theoretical design of high-spin polycyclic hydrocarbons.
Chemistry - A European Journal, Wiley-VCH Verlag, 2010, 16 (29), pp.8762-72. ⟨10.1002/chem.201000044⟩