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authIdHal_s : christian-jelsch
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A rush to explore protein–ligand electrostatic interaction energy with Charger

Vedran Vuković , Theo Leduc , Zoe Jelić-Matošević , Claude Didierjean , Frédérique Favier et al.
Acta crystallographica Section D : Structural biology [1993-..], 2021, 77 (10), pp.1292-1304. ⟨10.1107/S2059798321008433⟩
Journal articles hal-03361937v1
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π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis

Rumpa Pal , Christian Jelsch , Koichi Momma , Simon Grabowsky
Acta Crystallographica Section B : Structural Science, Crystal Engineering and Materials [2014-..], 2022, 78 (2), pp.231-246. ⟨10.1107/S2052520622001457⟩
Journal articles hal-03633243v1
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A new 1D Zn(II) coordination polymer containing 2-amino-4,6-dimethoxypyrimidine ligand: crystal structure, Hirshfeld surface analysis, and physicochemical studies

Rim Boubakri , Christian Jelsch , Christine Lucas , Frédéric Lefebvre , Werner Kaminsky et al.
Journal of Molecular Structure, 2020, 1216, pp.128309. ⟨10.1016/j.molstruc.2020.128309⟩
Journal articles hal-03011979v1
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Crystal structure, Hirshfeld surface analysis, and physicochemical studies of a new Cu(II) complex with 2-amino-4-methylpyrimidine

Kacem Klai , Sarra Soudani , Christian Jelsch , Frederic Lefebvre , Werner Kaminsky et al.
Journal of Molecular Structure, 2019, 1194, pp.297-304. ⟨10.1016/j.molstruc.2019.05.027⟩
Journal articles hal-02326614v1
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Carbohydrate-based peptidomimetics targeting neuropilin-1: synthesis, molecular docking study and in vitro biological activities

Mylène Richard , Alicia Chateau , Christian Jelsch , Claude Didierjean , Xavier Manival et al.
Bioorganic and Medicinal Chemistry, 2016, 24 (21), pp.5315-5325. ⟨10.1016/j.bmc.2016.08.052⟩
Journal articles hal-02356229v1
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Charge-density analysis using multipolar atom and spherical charge models: 2-methyl-1,3-cyclopentanedione, a compound displaying a resonance-assisted hydrogen bond

Ayoub Nassour , Maciej Kubicki , Jonathan Wright , Teresa Borowiak , Grzegorz Dutkiewicz et al.
Acta Crystallographica Section B : Structural Science, Crystal Engineering and Materials [2014-..], 2014, 70 (2), pp.197-211. ⟨10.1107/S2052520613031375⟩
Journal articles hal-02365152v1
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Aggregation in isomeric imides: analysis of the weak interactions in six N-(benzoyl)-N-(2-pyridyl)benzamides

Pavle Mocilac , Mark Farrell , Alan Lough , Christian Jelsch , John Gallagher et al.
Structural Chemistry, 2018, 29 (4), pp.1153-1164. ⟨10.1007/s11224-018-1101-9⟩
Journal articles hal-02358749v1
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Relationship between Stereochemistry and Charge Density in Hydrogen Bonds with Oxygen Acceptors

M. Ahmed , Christian Jelsch , B. Guillot , C. Lecomte , S. Domagała et al.
Crystal Growth & Design, 2012, 13 (1), pp.315-325. ⟨10.1021/cg3014656⟩
Journal articles hal-01719267v1
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Charge density analysis of metformin chloride, a biguanide anti-hyperglycemic agent

Rajendran Niranjana Devi , Christian Jelsch , Samuel Israel , Emmanuel Aubert , Chellam Anzline et al.
Acta Crystallographica Section B : Structural Science, Crystal Engineering and Materials [2014-..], 2017, 73 (1), pp.10-22. ⟨10.1107/S2052520616017844⟩
Journal articles hal-01710280v1

Charge density and topological properties of chosen aromatic nitramines

J. Zaleski , B. Zarychta , Z. Daszkiewicz , C. Jelsch , C. Lecomte et al.
Acta Crystallographica Section A : Foundations of Crystallography [1968-2013], 2005, 61, pp.C424-C425
Journal articles hal-00022085v1

The experimental library multipolar atom model refinement of L-aspartic acid

E.E. Bendeif , C. Jelsch
Acta Crystallographica Section C : Crystal Structure Communications [1968-2013], 2007, 63, pp.o361-o364. ⟨10.1107/s0108270107021671⟩
Journal articles istex hal-00207553v1

High resolution protein crystallography and electrostatic interaction energy computation

A. Lagoutte , B. Guillot , V. Pichon-Pesme , C. Jelsch , C. Lecomte et al.
American Crystallographic Association Meeting, 2005, Orlando, United States
Conference papers hal-00089628v1

Charge density and Topological properties of chosen aromatic nitramines

J. Zaleski , B. Zarychta , Z. Daszkiewcz , C. Jelsch , C. Lecomte et al.
2005
Other publications hal-00089933v1

Ligand, inhibitor – protein electrostatic energy calculations from ultra high resolution refinement: MoPro refinement program

C. Lecomte , C. Jelsch , B. Guillot , A. Lagoutte
American Crystallograhic Association Meeting, 2005, Floride, United States
Conference papers hal-00089631v1
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10 Multipole modeling with MoPro and XD

Benoît Guillot , Christian Jelsch , Piero Macchi
Complementary Bonding Analysis, De Gruyter, pp.235-268, 2021, ⟨10.1515/9783110660074-010⟩
Book sections hal-03194072v1
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Synthesis, crystal structure determination, DFT calculation and Hirshfeld surface analysis of a new Zn(II) complex with the guaninium ligand

Kacim Klai , Christian Jelsch , Christine Lucas , Frédéric Lefebvre , Werner Kaminsky et al.
Journal of Coordination Chemistry, 2020, ⟨10.1080/00958972.2020.1844192⟩
Journal articles hal-03017405v1

Electrostatic properties of biological macromolecules from transferred experimental electron density of small molecules

Eva Mocchetti , Claude Didierjean , Christian Jelsch , Benoît Guillot
35th Rhine-knee Regiomeeting on structural biology, Oct 2022, Gerardmer, France
Conference papers hal-03996014v1
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Morphology of the GdVO 4 crystal: first-principles studies

Emiliana-Laura Andreici Eftimie , Nicolae M Avram , Christian Jelsch , Mirela Nicolov
Acta Crystallographica Section B : Structural Science, Crystal Engineering and Materials [2014-..], 2020, 76 (5), ⟨10.1107/S2052520620009002⟩
Journal articles hal-02916039v1
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Synthesis, structural elucidation, spectroscopic and Hirshfeld surface analysis of a new organic cyclohexaphosphate, (C12H19N2)4(Li)2(P6O18)(H2O)4

M. Arbi , L. Khedhiri , A. Hamdi , V. Ferretti , Fabrice Lefebvre et al.
Chemical Data Collections, 2019, 20, pp.100188. ⟨10.1016/j.cdc.2019.100188⟩
Journal articles hal-02112122v1
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Crystal structure, Hirshfeld surface analysis, computational and antifungal studies of dihydropyrimidines on the basis of salicylaldehyde derivatives

Alakbar Huseynzada , Christian Jelsch , Haji Vahid Akhundzada , Sarra Soudani , Cherif Ben Nasr et al.
Journal of the Iranian Chemical Society, 2022, ⟨10.1007/s13738-022-02659-9⟩
Journal articles hal-03781409v1

Advances in Proteins and Small Molecules. Charge Density Refinement Methods using software MoPro

C. Jelsch , B. Guillot , A. Lagoutte , C. Lecomte
Journal of Applied Crystallography, 2005, 38, pp.38-54
Journal articles hal-00022079v1
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Syn vs Anti Carboxylic Acids in Hybrid Peptides: Experimental and Theoretical Charge Density and Chemical Bonding Analysis

Rumpa Pal , M. M Reddy , B. B Dinesh , Manjunath A Venkatesha , Simon Grabowsky et al.
Journal of Physical Chemistry A, 2018, 122 (14), pp.3665-3679. ⟨10.1021/acs.jpca.7b10939⟩
Journal articles hal-02096236v1
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A method to estimate statistical errors of properties derived from charge-density modelling

Bertrand Fournier , Benoît Guillot , Claude Lecomte , Eduardo Escudero-Adán , Christian Jelsch et al.
Acta Crystallographica Section A : Foundations and Advances [2014-..], 2018, 74 (3), pp.170 - 183. ⟨10.1107/S2053273318004308⟩
Journal articles hal-01819293v1
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Crystal structure and Hirshfeld surface analysis of tris(2,2′-bipyridine)nickel(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide) dihydrate

Ignacio Chi-Duran , Zouaoui Setifi , Fatima Setifi , Christian Jelsch , Bernd Morgenstern et al.
Acta crystallographica Section E : Crystallographic communications [2015-..], 2019, 75 (6), pp.867-871. ⟨10.1107/S2056989019006959⟩
Journal articles hal-02355939v1
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Charge density and electrostatic potential analyses in paracetamol

Nouzha Bouhmaida , François Bonhomme , Benoît Guillot , Christian Jelsch , Nour Eddine Ghermani et al.
Acta Crystallographica Section B : Structural Science [1968-2013], 2009, 65 (3), pp.363 - 374. ⟨10.1107/S0108768109008271⟩
Journal articles hal-01713020v1
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Molecular rules for selectivity in lipase-catalysed acylation of lysine

Léna Dettori , Christian Jelsch , Yann Guiavarc’h , Stéphane Delaunay , Xavier Framboisier et al.
Process Biochemistry, 2018, 74, pp.50 - 60. ⟨10.1016/j.procbio.2018.07.021⟩
Journal articles hal-01883545v1
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Charge-density analysis and electrostatic properties of 2-carboxy-4-methylanilinium chloride monohydrate obtained using a multipolar and a spherical-charges model

Noureddine Dadda , Ayoub Nassour , Benoit Guillot , Nourredine Benali-Cherif , Christian Jelsch et al.
Acta Crystallographica Section A : Foundations and Advances [2014-..], 2012, A68 (4), pp.452-463. ⟨10.1107/S0108767312016571⟩
Journal articles hal-01710504v1
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Atom interaction propensities of oxygenated chemical functions in crystal packings

Christian Jelsch , Yvon Bibila Mayaya Bisseyou
International Union of Crystallography journal, 2017, 4 (2), pp.158-174. ⟨10.1107/S2052252516020200⟩
Journal articles hal-01710501v1

A Hirshfeld surface analysis, crystal structure and physicochemical studies of zwitterionic complex: 1-(2-hydroxyethyl)piperaziniumtrichlorozincate (II)

S. Soudani , E. Jeanneau , C. Jelsch , Fabrice Lefebvre , Cherif Ben Nasr et al.
Inorganic Chemistry Communications, 2016, 70, pp.65-70. ⟨10.1016/j.inoche.2016.05.002⟩
Journal articles hal-01532140v1

Advances in Charge Density and Electrostatic Interaction Analyses

C. Jelsch , A. Lagoutte , B. Guillot , V. Pichon-Pesme , C. Lecomte et al.
2005
Other publications hal-00089932v1