Recherche

hal-01532025v1 Article dans une revue
Benjamin Meyer, Benoît Guillot, Manuel F. Ruiz-Lopez, Christian Jelsch, Alessandro Genoni. Libraries of Extremely Localized Molecular Orbitals. 2. Comparison with the Pseudoatoms Transferability
Journal of Chemical Theory and Computation, American Chemical Society, 2016, 12 (3), pp.1068-1081. <10.1021/acs.jctc.5b01008>

hal-01360034v1 Article dans une revue
Mylène Richard, Alicia Chateau, Christian Jelsch, Claude Didierjean, Xavier Manival et al. Carbohydrate-based peptidomimetics targeting neuropilin-1: synthesis, molecular docking study and in vitro biological activities
Bioorganic and Medicinal Chemistry, 2016, 24 (21), pp.5315-5325. <10.1016/j.bmc.2016.08.052>

hal-01521797v1 Article dans une revue
S. Soudani, V. Ferretti, Christian Jelsch, Frédéric Lefebvre, C. Ben Nasr. Crystal structure, Hirshfeld surface analysis, quantum mechanical study and spectroscopic studies of noncentrosymmetric (S)nicotiniumtrichloridozincate monohydrate complex
Inorganic Chemistry Communications, Elsevier, 2015, 61, pp.187-192. <10.1016/j.inoche.2015.09.021>

hal-01520888v1 Article dans une revue
Maqsood Ahmed, Muhammad Yar, Ayoub Nassour, Benoit Guillot, Claude Lecomte et al. Experimental and Theoretical Charge Density Analysis of a Bromoethyl Sulfonium Salt
Journal of Physical Chemistry A, American Chemical Society, 2013, 117 (51), pp.14267-14275. <10.1021/jp410301d>

hal-01521319v1 Article dans une revue
Christian Jelsch, Krzysztof Ejsmont, Loic Huder. The enrichment ratio of atomic contacts in crystals, an indicator derived from the Hirshfeld surface analysis
IUCrJ, 2014, 1 (2), pp.119-128. <10.1107/S2052252514003327>

hal-01521897v1 Article dans une revue
Kresimir Molcanov, Jernej Stare, Biserka Kojic-Prodic, Claude Lecomte, Slimane Dahaoui et al. A polar/pi model of interactions explains face-to-face stacked quinoid rings: a case study of the crystal of potassium hydrogen chloranilate dihydrate
CrystEngComm, 2015, 17 (45), pp.8645-8656. <10.1039/c5ce01037c>

hal-01521905v1 Article dans une revue
Christian Jelsch, Sarra Soudani, Cherif Ben Nasr. Likelihood of atom-atom contacts in crystal structures of halogenated organic compounds
IUCrJ, 2015, 2 (3), pp.327-340. <10.1107/S2052252515003255>

hal-01521990v1 Article dans une revue
Sarra Soudani, Emmanuel Aubert, Emmanuel Wenger, Christian Jelsch, Isabelle Gautier-Luneau et al. Poly[diaquatris(μ 6 -4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylato)tripotassium]
Acta Crystallographica Section E: Structure Reports Online, International Union of Crystallography, 2014, 70 (5), pp.m174-m175. <10.1107/S1600536814007569 >

hal-01521983v1 Article dans une revue
Sarra Soudani, Emmanuel Aubert, Christian Jelsch, Cherif Ben Nasr. Crystal structure of 2-amino-5-methylsulfanyl-1,3,4-thiadiazol-3-ium chloride monohydrate
Acta Crystallographica Section E: Structure Reports Online, International Union of Crystallography, 2014, 70 (9), pp.o913 - o914. <10.1107/S1600536814015864>

hal-01521978v1 Article dans une revue
Sarra Soudani, Emmanuel Wenger, Christian Jelsch, Cherif Ben Nasr. Bis(2-amino-4-methyl-6-oxo-3,6-dihydropyrimidin-1-ium) sulfate monohydrate
Acta Crystallographica Section E: Structure Reports Online, International Union of Crystallography, 2014, 70 (7), pp.o747 - o748. <10.1107/S1600536814012513>

hal-01521965v1 Article dans une revue
Sarra Soudani, Riadh Kefi, Christian Jelsch, Emmanuel Wenger, Cherif Ben Nasr. o -Phenylenediaminium chloride nitrate
Acta Crystallographica Section E: Structure Reports Online, International Union of Crystallography, 2013, 69 (4), pp.o600 - o600. <10.1107/S1600536813007447>

hal-01522001v1 Article dans une revue
Bartosz Zarychta, Artem Lyubimov, Maqsood Ahmed, Parthapratim Munshi, Benoît Guillot et al. Cholesterol oxidase: ultrahigh-resolution crystal structure and multipolar atom model-based analysis
Acta Crystallographica Section D: Biological Crystallography, International Union of Crystallography, 2015, 71 (4), pp.954 - 968. <10.1107/S1399004715002382>

hal-01520995v1 Article dans une revue
Sarra Soudani, Emmanuel Aubert, Christian Jelsch, Cherif Ben Nasr. The organic-inorganic hybrid material 1-cyclohexylpiperazine-1,4-diium tetrachloridozincate
Acta Crystallographica Section C: Crystal Structure Communications, International Union of Crystallography, 2013, 69 (11, SI), pp.1304+. <10.1107/S0108270113026267>

hal-01521944v1 Article dans une revue
Mikael Elias, Dorothee Liebschner, Jurgen Koepke, Claude Lecomte, Benoit Guillot et al. Hydrogen atoms in protein structures: high-resolution X-ray diffraction structure of the DFPase
BMC Research Notes, BioMed Central, 2013, 6 (1), pp.308. <10.1186/1756-0500-6-308>

hal-01521331v1 Article dans une revue
Ayoub Nassour, Maciej Kubicki, Jonathan Wright, Teresa Borowiak, Grzegorz Dutkiewicz et al. Charge-density analysis using multipolar atom and spherical charge models: 2-methyl-1,3-cyclopentanedione, a compound displaying a resonance-assisted hydrogen bond
Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials, International Union of Crystallography, 2014, 70 (2), pp.197-211. <10.1107/S2052520613031375>

hal-01533286v1 Article dans une revue
Maqsood Ahmed, Ayoub Nassour, Sajida Noureen, Claude Lecomte, Christian Jelsch. Experimental and theoretical charge-density analysis of 1,4-bis(5-hexyl-2-thienyl)butane-1,4-dione: applications of a virtual-atom model
Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials, International Union of Crystallography, 2016, 72 (1), pp.75-86. <10.1107/S2052520615019083>

hal-01520884v1 Article dans une revue
M. Ahmed, Christian Jelsch, Benoît Guillot, Claude Lecomte, Slawomir Domagala. Relationship between Stereochemistry and Charge Density in Hydrogen Bonds with Oxygen Acceptors
Crystal Growth and Design, American Chemical Society, 2013, 13 (1), pp.315-325. <10.1021/cg3014656>

hal-01521909v1 Article dans une revue
S. Soudani, J. -X. Mi, Frédéric Lefebvre, Christian Jelsch, C. Ben Nasr. Synthesis and physico-chemical studies of a novel layered structure with a heptanuclear Cd complex: (C9N4H28)Cd-7(H2O)(2)Cl-18 center dot nH(2)O(n=5.89)
Journal of Molecular Structure, Elsevier, 2015, 1084, pp.46-54. <10.1016/j.molstruc.2014.12.007>

hal-01521192v1 Article dans une revue
Sarra Soudani, Matthias Zeller, Emmanuel Wenger, Christian Jelsch, Frederic Lefebvre et al. Pseudo-symmetry, rotation- and inversion-twinning of a structure with dinuclear and trinuclear Cd complexes. CP-MAS-NMR and IR spectroscopies characterisation
Journal of Molecular Structure, Elsevier, 2014, 1075, pp.442-449. <10.1016/j.molstruc.2014.07.021>

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