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Synthesis, structure and theoretical simulation of a zinc(II) coordination complex with 2,3-pyridinedicarboxylate

 Sarra Soudani , Melek Hajji , Jin Xiao X Mi , Christian Jelsch , Fréderic Lefebvre , et al.
Journal of Molecular Structure, 2020, 1199, pp.127015. ⟨10.1016/j.molstruc.2019.127015⟩
Article dans une revue hal-02479422v1
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(2 S ,3 S )-2-( N , N -Dibenzylamino)butane-1,3-diol refined using a multipolar atom model

 Krzysztof Ejsmont , Jean-Pierre Joly , Emmanuel Wenger , Christian Jelsch
Acta Crystallographica Section C : Crystal Structure Communications [1968-2013], 2008, 64 (1), pp.o18 - o20. ⟨10.1107/S0108270107043296⟩
Article dans une revue hal-01713024v1
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An unusual intermolecular interaction between a lone pair and an electron-rich π-electron system of a quinoid dianion

 Vedran Vuković , Tomislav Piteša , Christian Jelsch , Emmanuel Wenger , Krešimir Molčanov
Crystal Growth & Design, 2021, 21 (10), pp.5651-5658. ⟨10.1021/acs.cgd.1c00492⟩
Article dans une revue hal-03474680v2
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Optimal local axes and symmetry assignment for charge-density refinement

 Sławomir Domagała , Christian Jelsch
Journal of Applied Crystallography, 2008, 41 (6), pp.1140-1149. ⟨10.1107/S0021889808033384⟩
Article dans une revue hal-01713022v1
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Likelihood of atom-atom contacts in crystal structures of halogenated organic compounds

 Christian Jelsch , Sarra Soudani , Cherif Ben Nasr
International Union of Crystallography journal, 2015, 2 (3), pp.327-340. ⟨10.1107/S2052252515003255⟩
Article dans une revue hal-01521905v1
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The Coordination Behavior of Two New Complexes, [(C7H10NO2)CdCl3]n(I) and [(C7H9NO2)CuCl2] (II), Based on 2,6-Dimethanolpyridine; Elaboration of the Structure and Hirshfeld Surface, Optical, Spectroscopic and Thermal Analysis

 Sabrine Hermi , Abdullah Alotaibi , Abdullah Alswieleh , Khalid Alotaibi , M. Althobaiti , et al.
Materials, 2022, 15 (5), pp.1624. ⟨10.3390/ma15051624⟩
Article dans une revue hal-03593847v1
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Bonding in Uranium(V) Hexafluoride Based on the Experimental Electron Density Distribution Measured at 20 K

 Christopher Gianopoulos , Vladimir Zhurov , Stefan Minasian , Enrique Batista , Christian Jelsch , et al.
Inorganic Chemistry, 2017, 56 (4), pp.1775-1778. ⟨10.1021/acs.inorgchem.6b02971⟩
Article dans une revue hal-02267362v1
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Case of Charge-Assisted Hydrogen Bonding in the Crystal Structure of Sodium Laurate, Lauric Acid

 Ibrahima Goudiaby , Benoît Guillot , Emmanuel Wenger , Sarra Soudani , Cherif Ben Nasr , et al.
Journal of Chemical Crystallography, 2022, ⟨10.1007/s10870-022-00946-0⟩
Article dans une revue hal-03690739v1
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Structure, Conformation and Contact Analyses of Six Aromatic Diamide Diesters

 Islam Ali Osman , Vickie Mckee , Christian Jelsch , John F Gallagher
Crystals, 2023, 13 (7), pp.1133. ⟨10.3390/cryst13071133⟩
Article dans une revue hal-04177964v1
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Sparsity of the normal matrix in the refinement of macromolecules at atomic and subatomic resolution

 Christian Jelsch
Acta Crystallographica Section A : Foundations and Advances [2014-..], 2001, A57, pp.558-570. ⟨10.1107/s0108767301007656⟩
Article dans une revue hal-01713044v1
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Charge Density and Electrostatic Interactions of Fidarestat, an Inhibitor of Human Aldose Reductase

 Bertrand Fournier , El-Eulmi Bendeif , Benoît Guillot , Alberto Podjarny , Claude Lecomte , et al.
Journal of the American Chemical Society, 2009, 131 (31), pp.10929-10941. ⟨10.1021/ja8095015⟩
Article dans une revue hal-01720074v1

Topological analysis of proteins as derived from medium and high resolution electron density: applications to electrostatic properties

 L. Leherte , D.P. Vercauteren , V. Pichon-Pesme , B. Guillot , C. Jelsch , et al.
Matta C. and Boyd R. The quantum theory of atoms in molecules: from solid state to DNA and drug design, Wiley-VCH, pp.285-316, 2007
Chapitre d'ouvrage hal-00207720v1
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Ultrahigh-resolution crystallography and related electron density and electrostatic properties in proteins

 Claude Lecomte , Christian Jelsch , Benoît Guillot , Bertrand Fournier , Angélique Lagoutte
Journal of Synchrotron Radiation, 2008, 15 (3), pp.202-203. ⟨10.1107/S0909049508000447⟩
Article dans une revue hal-01713023v1
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Experimental and Theoretical Charge Density Analysis of a Bromoethyl Sulfonium Salt

 Maqsood Ahmed , Muhammad Yar , Ayoub Nassour , Benoît Guillot , Claude Lecomte , et al.
Journal of Physical Chemistry A, 2013, 117 (51), pp.14267-14275. ⟨10.1021/jp410301d⟩
Article dans une revue hal-02477667v1
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Experimental and theoretical charge density of DL-alanyl-methionine

 Régis Guillot , Nicolas Muzet , Slimane Dahaoui , Claude Lecomte , Christian Jelsch
Acta Crystallographica Section B : Structural Science [1968-2013], 2001, B57 (4), pp.567-578. ⟨10.1107/S0108768101007212⟩
Article dans une revue hal-01713040v1
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Machine learning-driven identification of drugs inhibiting cytochrome P450 2C9

 Elodie Goldwaser , Catherine Laurent , Nathalie Lagarde , Sylvie Fabrega , Laure Nay , et al.
PLoS Computational Biology, 2022, 18 (1), pp.e1009820. ⟨10.1371/journal.pcbi.1009820⟩
Article dans une revue inserm-03578441v1

Charge density research: from inorganic and molecular materials to proteins

 C. Lecomte , E. Aubert , V. Legrand , F. Porcher , S. Pillet , et al.
Zeitschrift für Kristallographie, 2005, 220, pp.373-384. ⟨10.1524/zkri.220.4.373.61623⟩
Article dans une revue hal-00021164v1

Frontier example in experimental charge density research: experimental electrostatics of proteins

 C. Lecomte , B. Guillot , C. Jelsch , A. Podjarny
International Journal of Quantum Chemistry, 2005, 101, pp.624-634
Article dans une revue hal-00022078v1

Ultra-high resolution protein crystallography and electrostatic interaction energies computation

 A. Lagoutte , B. Guillot , V. Pichon-Pesme , C. Jelsch , C. Lecomte
2005
Autre publication scientifique hal-00089934v1

Cristallographie des protéines à haute résolution et calculs d'énergie d'interaction électrostatique

 A. Lagoutte , B. Guillot , V. Pichon-Pesme , C. Jelsch , C. Lecomte
2005
Autre publication scientifique hal-00089938v1
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Probing the Electronic Properties and Interaction Landscapes in a Series of N -(Chlorophenyl)pyridinecarboxamides

 John F Gallagher , Niall Hehir , Pavle Mocilac , Chloé Violin , Brendan F O’connor , et al.
Crystal Growth & Design, 2022, 22 (5), pp.3343-3358. ⟨10.1021/acs.cgd.2c00153⟩
Article dans une revue hal-03811332v1
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Crystal structure, Hirshfeld surface analysis and physicochemical studies of two new Cu(II) complexes with the ligand 2-amino-6-methylpyrimidin-4-(1H)-one

 Rim Boubakri , Christian Jelsch , Frederic Lefebvre , Werner Kaminsky , Chérif Ben Nasr , et al.
Inorganica Chimica Acta, 2020, 502, pp.119289. ⟨10.1016/j.ica.2019.119289⟩
Article dans une revue hal-02457472v1
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Refinements on electron diffraction data of β-glycine in MoPro: a quest for an improved structure model

 Kunal Kumar Jha , Barbara Gruza , Michał Leszek Chodkiewicz , Christian Jelsch , Paulina Maria Dominiak
Journal of Applied Crystallography, 2021, 54 (4), pp.1234 - 1243. ⟨10.1107/s160057672100580x⟩
Article dans une revue hal-03313174v1
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A Novel CuII/8-Aminoquinoline Isomer Complex [Cu(H2O)2(C9H8N2)2]Cl2: Solvothermal Synthesis, Molecular Structure, Hirshfeld Surface Analysis, and Computational Study

 Zouaoui Setifi , Hela Ferjani , Youssef Ben Smida , Christian Jelsch , Fatima Setifi , et al.
Chemistry Africa, 2022, ⟨10.1007/s42250-022-00523-0⟩
Article dans une revue hal-03859232v1

Crystal and geometry-optimized structure, Hirshfeld surface analysis and physicochemical studies of a new Co(II) complex with the ligand 2-amino-6-methoxypyrimidine

 W. Nbili , S. Soudani , K. Kaabi , M. Wojtaś , V. Ferretti , et al.
Journal of Molecular Structure, 2017, 1146, pp.347-355. ⟨10.1016/j.molstruc.2017.06.009⟩
Article dans une revue hal-02365387v1
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Structural analysis and multipole modelling of quercetin monohydrate – a quantitative and comparative study

 Sławomir Domagała , Parthapratim Munshi , Maqsood Ahmed , Benoit Guillot , Christian Jelsch
Acta Crystallographica Section B : Structural Science [1968-2013], 2011, 67 (1), pp.63-78. ⟨10.1107/S0108768110041996⟩
Article dans une revue hal-01710509v1
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The enrichment ratio of atomic contacts in crystals, an indicator derived from the Hirshfeld surface analysis

 Christian Jelsch , Krzysztof Ejsmont , Loic Huder
International Union of Crystallography journal, 2014, 1 (2), pp.119-128. ⟨10.1107/S2052252514003327⟩
Article dans une revue hal-01521319v1
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Racemic cis -bis[bis(pyrimidin-2-yl)amine-κ N ]bis(dicyanamido-κ N 1 )iron(II) dihydrate: synthesis, crystal structure and Hirshfeld surface analysis

 Yaakoub Saadallah , Zouaoui Setifi , Christian Jelsch , Fatima Setifi , Mohammed Hadi Al-Douh , et al.
Acta crystallographica Section E : Crystallographic communications [2015-..], 2023, 79 (10), pp.936-941. ⟨10.1107/S2056989023008186⟩
Article dans une revue hal-04223299v1
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Synthesis, structural elucidation, characterization and theoretical DFT study of 1-(o-tolyl)biguanidium chloride

 Kamel Kaabi , Kacem Klai , Emmanuel Wenger , Christian Jelsch , Frederic Lefebvre , et al.
Acta Crystallographica Section C : Crystal Structure Communications [1968-2013], 2020, 76, pp.572-578. ⟨10.1107/S2053229620006336⟩
Article dans une revue hal-02734886v1
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Synthesis, crystal structure, computational studies and spectroscopic characterization of a hybrid material self-assembly from tetra(isothiocyanate)cobalt(II) anion and 1-(4-methoxyphenyl)piperazinium

 Chaima Gharbi , Wataru Fujita , Frédéric Lefebvre , Werner Kaminsky , Christian Jelsch , et al.
Journal of Molecular Structure, 2021, 1230, pp.129929. ⟨10.1016/j.molstruc.2021.129929⟩
Article dans une revue hal-03127127v1
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