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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.
Article dans une revue
hal-02479422v1
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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
Article dans une revue
hal-03474680v2
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Optimal local axes and symmetry assignment for charge-density refinement
Sławomir Domagała
,
Christian Jelsch
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
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hal-01521905v1
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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⟩
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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.
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.
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.
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
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
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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.
Article dans une revue
hal-01720074v1
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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
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.
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
Article dans une revue
hal-01713040v1
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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.
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.
Article dans une revue
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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
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.
Article dans une revue
hal-03859232v1
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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.
Article dans une revue
hal-02734886v1
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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.
Article dans une revue
hal-02365387v1
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Synthesis, structural characterization, Hirshfeld surface analysis and spectroscopic studies of cadmium (II) chloride complex with 4-hydroxy-1-methylpiperidine
S. Soudani
,
V. Ferretti
,
C. Jelsch
,
Fabrice Lefebvre
,
Cherif Ben Nasr
Article dans une revue
hal-01532137v1
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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.
Article dans une revue
inserm-03578441v1
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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.
Article dans une revue
hal-03127127v1
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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
Article dans une revue
hal-01710509v1
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Hirshfeld surface analysis, crystal structure and physicochemical studies of a new Zn(II) complex with the 2,6-dimethylpyrimidin-4-(1H)-one ligand
Kacem Klai
,
Christian Jelsch
,
Fréderic Lefebvre
,
Valeria Ferretti
,
Cherif Ben Nasr
,
et al.
Article dans une revue
hal-02479489v1
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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
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.
Article dans une revue
hal-04223299v1
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Charge density research: from inorganic and molecular materials to proteins
C. Lecomte
,
E. Aubert
,
V. Legrand
,
F. Porcher
,
S. Pillet
,
et al.
Article dans une revue
hal-00021164v1
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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
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hal-00022078v1
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