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hal-00834703v1  Journal articles
Jean-Louis HeullyFabienne AlaryMartial Boggio-Pasqua. Spin-orbit effects on the photophysical properties of Ru(bpy)3(2+).
Journal of Chemical Physics, American Institute of Physics, 2009, 131 (18), pp.184308. ⟨10.1063/1.3254196⟩
hal-00835593v1  Journal articles
Simon MathieuGeorges Trinquier. Appraising the relative strengths of C-H***O=C and N-H***O=C interactions from cis-N-methylacetamide multimers
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2009, 11 (37), pp.8183-90. ⟨10.1039/b908152f⟩
hal-00950368v1  Journal articles
Lester AndrewsXuefeng WangRoland LindhBjoern RoosColin Marsden. Simple N UF3 and P UF3 molecules with triple bonds to uranium
Angewandte Chemie International Edition, Wiley-VCH Verlag, 2008, 47 (29), pp.5366-5370. ⟨10.1002/anie.200801120⟩
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-00835581v1  Journal articles
Simon MathieuGeorges Trinquier. The -BF-NH- link as a peptide-bond surrogate.
Journal of Physical Chemistry B, American Chemical Society, 2012, 116 (30), pp.8863-72. ⟨10.1021/jp304150p⟩
hal-00835575v1  Journal articles
Jean-Paul MalrieuGeorges Trinquier. A recipe for geometry optimization of diradicalar singlet states from broken-symmetry calculations.
Journal of Physical Chemistry A, American Chemical Society, 2012, 116 (31), pp.8226-37. ⟨10.1021/jp303825x⟩
hal-00952031v1  Journal articles
Nathalie TarratColin Marsden. Examining the Performance of DFT Methods in Uranium chemistry : does Core Size Matter for a Pseudopotential ?
Journal of Physical Chemistry A, American Chemical Society, 2008, 112 (33), pp.7632-7642. ⟨10.1021/jp801124u⟩
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-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⟩
hal-00838346v1  Journal articles
Martial Boggio-PasquaMichael RobbGerrit Groenhof. Hydrogen bonding controls excited-state decay of the photoactive yellow protein chromophore.
Journal of the American Chemical Society, American Chemical Society, 2009, 131 (38), pp.13580-1. ⟨10.1021/ja904932x⟩
hal-00838386v1  Journal articles
Gerrit GroenhofLars SchäferMartial Boggio-PasquaHelmut GrubmüllerMichael Robb. Arginine52 controls the photoisomerization process in photoactive yellow protein.
Journal of the American Chemical Society, American Chemical Society, 2008, 130 (11), pp.3250-1. ⟨10.1021/ja078024u⟩
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-00838396v1  Book sections
Gerrit GroenhofLars SchäferMartial Boggio-PasquaMichael Robb. Excited State Dynamics in Biomolecules
Henrik G. Bohr. Handbook of Molecular Biophysics : Methods and Applications, Wiley, pp.93-134, 2009, 978-3-527-40702-6
hal-00838014v1  Book sections
Gerrit GroenhofMartial Boggio-PasquaLars SchäferMichael Robb. Computer Simulations of Photobiological Processes: The Effect of the Protein Environment
John R. Sabin and Erkki Brändas. Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods, Elsevier, pp.181-212, 2010, Advances in Quantum Chemistry, 978-0-12-380898-1. ⟨10.1016/S0065-3276(10)59006-3⟩
hal-00950307v1  Journal articles
Bertrand SibouletColin MarsdenPierre Vitorge. What can quantum chemistry tell us about Pa(V) hydration and hydrolysis?
New Journal of Chemistry, Royal Society of Chemistry, 2008, 32, pp.2080-2094. ⟨10.1039/B806407E⟩
hal-00836846v1  Journal articles
Baptiste JoallandAude SimonColin MarsdenChristine Joblin. Signature of [SiPAH]+ pi-complexes in the interstellar medium
Astronomy and Astrophysics - A&A, EDP Sciences, 2009, 494 (3), pp.969 - 976. ⟨10.1051/0004-6361:200810863⟩