| Year |
Citation |
Score |
| 2023 |
Saadallah Y, Setifi Z, Jelsch C, Setifi F, Al-Douh MH, Satour A, Glidewell C. Racemic -bis-[bis-(pyrimidin-2-yl)amine-κ]bis(dicyanamido-κ)iron(II) dihydrate: synthesis, crystal structure and Hirshfeld surface analysis. Acta Crystallographica. Section E, Crystallographic Communications. 79: 936-941. PMID 37817951 DOI: 10.1107/S2056989023008186 |
0.309 |
|
| 2023 |
Jelsch C, Bibila Mayaya Bisseyou Y. Deciphering the driving forces in crystal packing by analysis of electrostatic energies and contact enrichment ratios. Iucrj. 10: 557-567. PMID 37449972 DOI: 10.1107/S2052252523005675 |
0.33 |
|
| 2022 |
El Mestehdi AD, Abba M, El Housseine ML, Ould Hadou A, Barry AH, Ould Elemine B, Jelsch C, Gaye M. Synthesis, crystal structure and Hirshfeld surface analysis of -butyl -acetyl-carbamate. Acta Crystallographica. Section E, Crystallographic Communications. 78: 1072-1076. PMID 36250123 DOI: 10.1107/S2056989022009483 |
0.333 |
|
| 2022 |
Arputharaj DS, Rajasekaran M, Jelsch C, Kandasamy S, Al-Sehemi AG. Theoretical search of crystal polymorphs of temozolomide. Heliyon. 8: e09608. PMID 35706947 DOI: 10.1016/j.heliyon.2022.e09608 |
0.334 |
|
| 2022 |
Gallagher JF, Hehir N, Mocilac P, Violin C, O'Connor BF, Aubert E, Espinosa E, Guillot B, Jelsch C. Probing the Electronic Properties and Interaction Landscapes in a Series of -(Chlorophenyl)pyridinecarboxamides. Crystal Growth & Design. 22: 3343-3358. PMID 35547941 DOI: 10.1021/acs.cgd.2c00153 |
0.337 |
|
| 2022 |
Pal R, Jelsch C, Momma K, Grabowsky S. π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 78: 231-246. PMID 35411861 DOI: 10.1107/S2052520622001457 |
0.431 |
|
| 2022 |
Hermi S, Alotaibi AA, Alswieleh AM, Alotaibi KM, Althobaiti MG, Jelsch C, Wenger E, Nasr CB, Mrad MH. The Coordination Behavior of Two New Complexes, [(CHNO)CdCl](I) and [(CHNO)CuCl] (II), Based on 2,6-Dimethanolpyridine; Elaboration of the Structure and Hirshfeld Surface, Optical, Spectroscopic and Thermal Analysis. Materials (Basel, Switzerland). 15. PMID 35268855 DOI: 10.3390/ma15051624 |
0.319 |
|
| 2021 |
Milašinović V, Molčanov K, Krawczuk A, Bogdanov NE, Zakharov BA, Boldyreva EV, Jelsch C, Kojić-Prodić B. Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure. Iucrj. 8: 644-654. PMID 34258012 DOI: 10.1107/S2052252521005273 |
0.322 |
|
| 2021 |
Jha KK, Gruza B, Chodkiewicz ML, Jelsch C, Dominiak PM. Refinements on electron diffraction data of β-glycine in MoPro: a quest for an improved structure model Journal of Applied Crystallography. 54: 1234-1243. DOI: 10.1107/S160057672100580X |
0.334 |
|
| 2021 |
Benali-Cherif R, Takouachet R, Falek W, Benali-Cherif N, Jelsch C, Merazig H, Hafied M, Bendeif E, Mokhnachi NB, Taibi K. Synthesis, structural elucidation, spectroscopic, Hirshfeld surface analysis and theoretical simulation of a new adeninium orthoperiodate (1−) bis(hydrate) organic–inorganic hybrid crystals Journal of Molecular Structure. 1224: 129034. DOI: 10.1016/J.Molstruc.2020.129034 |
0.491 |
|
| 2020 |
Andreici Eftimie EL, Avram NM, Jelsch C, Nicolov M. Morphology of the GdVO crystal: first-principles studies. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 76: 749-756. PMID 33017308 DOI: 10.1107/S2052520620009002 |
0.349 |
|
| 2020 |
Kaabi K, Klai K, Wenger E, Jelsch C, Lefebvre F, Nasr CB. Synthesis, structural elucidation, characterization and theoretical DFT study of 1-(o-tolyl)biguanidium chloride. Acta Crystallographica. Section C, Structural Chemistry. 76: 572-578. PMID 32499454 DOI: 10.1107/S2053229620006336 |
0.431 |
|
| 2020 |
Pal R, Jelsch C, Malaspina LA, Edwards AJ, Murshed MM, Grabowsky S. syn and anti polymorphs of 2,6-dimethoxy benzoic acid and its molecular and ionic cocrystals: Structural analysis and energetic perspective Journal of Molecular Structure. 1221: 128721. DOI: 10.1016/J.Molstruc.2020.128721 |
0.444 |
|
| 2020 |
Huseynzada AE, Jelsch C, Akhundzada HN, Soudani S, Nasr CB, Doria F, Hasanova UA, Freccero M. Synthesis, crystal structure and antibacterial properties of 6-methyl-2-oxo-4-(quinolin-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate Journal of Molecular Structure. 1219: 128581. DOI: 10.1016/J.Molstruc.2020.128581 |
0.463 |
|
| 2020 |
Boubakri R, Jelsch C, Lucas C, Lefebvre F, Kaminsky W, Nasr CB, Kaabi K. A new 1D Zn(II) coordination polymer containing 2-amino-4,6-dimethoxypyrimidine ligand: crystal structure, Hirshfeld surface analysis, and physicochemical studies Journal of Molecular Structure. 1216: 128309. DOI: 10.1016/J.Molstruc.2020.128309 |
0.437 |
|
| 2020 |
Meenashi R, Selvaraju K, Stephen AD, Jelsch C. Theoretical crystal structure prediction of aminosalicylic acid: Charge density topological and electrostatic analyses Journal of Molecular Structure. 1213: 128139. DOI: 10.1016/J.Molstruc.2020.128139 |
0.467 |
|
| 2020 |
Jelsch C, Devi RN, Noll BC, Guillot B, Samuel I, Aubert E. Aceclofenac and interactions analysis in the crystal and COX protein active site Journal of Molecular Structure. 1205: 127600. DOI: 10.1016/J.Molstruc.2019.127600 |
0.519 |
|
| 2020 |
Kaabi K, Lefebvre F, Ferretti V, Jelsch C, Nasr CB. A new pyrimidinium tetrachloroferrate(III) salt with a low band gap: Hirshfeld surface analysis, crystal structure and physicochemical studies Journal of the Iranian Chemical Society. 17: 2317-2326. DOI: 10.1007/S13738-020-01928-9 |
0.326 |
|
| 2019 |
Chi-Duran I, Setifi Z, Setifi F, Jelsch C, Morgenstern B, Vega A, Herrera F, Pratap Singh D, Hegetschweiler K, Boyaala R. Crystal structure and Hirshfeld surface analysis of tris-(2,2'-bi-pyridine)-nickel(II) bis-(1,1,3,3-tetra-cyano-2-eth-oxy-propenide) dihydrate. Acta Crystallographica. Section E, Crystallographic Communications. 75: 867-871. PMID 31391984 DOI: 10.1107/S2056989019006959 |
0.424 |
|
| 2019 |
Leduc T, Aubert E, Espinosa E, Jelsch C, Iordache C, Guillot B. Polarization of Electron Density Databases of Transferable Multipolar Atoms. The Journal of Physical Chemistry. A. PMID 31294565 DOI: 10.1021/acs.jpca.9b05051 |
0.31 |
|
| 2019 |
Gallagher JF, Farrell M, Hehir N, Mocilac P, Aubert E, Espinosa E, Guillot B, Jelsch C. At the Interface of Isomorphous Behavior in a 3 × 3 Isomer Grid of Monochlorobenzamides: Analyses of the Interaction Landscapes via Contact Enrichment Studies Crystal Growth & Design. 19: 6141-6158. DOI: 10.1021/Acs.Cgd.9B00505 |
0.305 |
|
| 2019 |
Vuković V, Molčanov K, Jelsch C, Wenger E, Krawczuk A, Jurić M, Dubraja LA, Kojić-Prodić B. Malleable Electronic Structure of Chloranilic Acid and Its Species Determined by X-ray Charge Density Studies Crystal Growth & Design. 19: 2802-2810. DOI: 10.1021/Acs.Cgd.9B00033 |
0.459 |
|
| 2019 |
Molčanov K, Jelsch C, Landeros B, Hernández-Trujillo J, Wenger E, Stilinović V, Kojić-Prodić B, Escudero-Adán EC. Partially Covalent Two-Electron/Multicentric Bonding between Semiquinone Radicals Crystal Growth & Design. 19: 391-402. DOI: 10.1021/Acs.Cgd.8B01484 |
0.406 |
|
| 2019 |
Devi RN, Stephen AD, Justin P, Saravanan K, Macchi P, Jelsch C. Topological and electrostatic properties of diclofenac molecule as a non-steroidal anti-inflammatory drug: An experimental and theoretical study Journal of Molecular Structure. 1196: 42-53. DOI: 10.1016/J.Molstruc.2019.06.027 |
0.467 |
|
| 2019 |
Arbi M, Khedhiri L, Hamdi A, Ferretti V, Lefebvre F, Jelsch C, Nasr CB. Synthesis, structural elucidation, spectroscopic and Hirshfeld surface analysis of a new organic cyclohexaphosphate, (C12H19N2)4(Li)2(P6O18)(H2O)4 Chemical Data Collections. 20: 100188. DOI: 10.1016/J.Cdc.2019.100188 |
0.429 |
|
| 2018 |
Fournier B, Guillot B, Lecomte C, Escudero-Adán EC, Jelsch C. A method to estimate statistical errors of properties derived from charge-density modelling. Acta Crystallographica. Section a, Foundations and Advances. 74: 170-183. PMID 29724964 DOI: 10.1107/S2053273318004308 |
0.41 |
|
| 2018 |
Pal R, Reddy M, Dinesh B, Venkatesha MA, Grabowsky S, Jelsch C, Guru Row TN. Syn vs. Anti Carboxylic Acids in Hybrid Peptides: Experimental and Theoretical Charge Density and Chemical Bonding Analysis. The Journal of Physical Chemistry. A. PMID 29543470 DOI: 10.1021/Acs.Jpca.7B10939 |
0.437 |
|
| 2018 |
Glaoui ME, Glaoui ME, Jelsch C, Nasr CB. Hirshfeld Surface Analysis, Crystal Structure and Spectroscopic Studies of a New Cu(II) Halocuprate Salt with Protonated N-Amino-Ethyl-Piperazine Journal of Structural Chemistry. 59: 1610-1618. DOI: 10.1134/S0022476618070120 |
0.405 |
|
| 2018 |
Leduc T, Aubert E, Jelsch C, Iordache C, Espinosa E, Guillot B. Polarizing multipolar atoms: a new toolbox for benchmarking and more Acta Crystallographica Section A. 74. DOI: 10.1107/S2053273318094068 |
0.301 |
|
| 2018 |
Molčanov K, Jelsch C, Wenger E, Mou Z, Kertesz M, Landeros-Rivera B, Hernandez-Trujillo J, Stilinović V, Kojić-Prodić B. Multicentric two-electron covalent bonding (pancake bonding) between semiquinone radicals determines bulk properties Acta Crystallographica Section a Foundations and Advances. 74: e80-e80. DOI: 10.1107/S2053273318094019 |
0.464 |
|
| 2018 |
Jelsch C, Bisseyou YBM. Deciphering the driving forces in crystal packings by analysis of electrostatic energies and contact enrichment ratios Acta Crystallographica Section A. 74. DOI: 10.1107/S2053273318090575 |
0.311 |
|
| 2018 |
Nbili W, Kaabi K, Lefebvre F, Fujita W, Jelsch C, Nasr Cb. A Hirshfeld surface analysis, crystal structure, and physicochemical studies of a new Cu(II) complex with the 1,10-phenanthroline ligand Journal of Coordination Chemistry. 71: 2526-2539. DOI: 10.1080/00958972.2018.1489125 |
0.308 |
|
| 2018 |
Setifi Z, Geiger D, Jelsch C, Maris T, Glidewell C, Mirzaei M, Arefian M, Setifi F. The first Fe(II) complex bearing end-to-end dicyanamide as a double bridging ligand: Crystallography study and Hirshfeld surface analysis; completed with a CSD survey Journal of Molecular Structure. 1173: 697-706. DOI: 10.1016/J.Molstruc.2018.07.049 |
0.319 |
|
| 2018 |
Khedhiri L, Hamdi A, Soudani S, Kaminsky W, Lefebvre F, Jelsch C, Wojtaś M, Nasr CB. Crystal structure, Hirshfeld surface analysis, thermal behavior and spectroscopic investigations of a new organic cyclohexaphosphate, (C 10 H 15 N 2 ) 4 (Li) 2 (P 6 O 18 )(H 2 O) 6 Journal of Molecular Structure. 1171: 429-437. DOI: 10.1016/J.Molstruc.2018.06.015 |
0.444 |
|
| 2018 |
Hamdi A, Khedhiri L, Kahlaoui M, Soudani S, Ferretti V, Lefebvre F, Jelsch C, Wenger E, Nasr CB. Synthesis, structural characterisations, NMR spectroscopy, Hirshfeld surface analysis and electrochemical study of a new organic cyclohexaphosphate, (C 6 H 7 FN) 4 (Li) 2 (P 6 O 18 ) (H 2 O) 6 Journal of Molecular Structure. 1170: 30-37. DOI: 10.1016/J.Molstruc.2018.05.062 |
0.442 |
|
| 2018 |
Mocilac P, Farrell M, Lough AJ, Jelsch C, Gallagher JF. Aggregation in isomeric imides: analysis of the weak interactions in six N -(benzoyl)- N -(2-pyridyl)benzamides Structural Chemistry. 29: 1153-1164. DOI: 10.1007/S11224-018-1101-9 |
0.411 |
|
| 2017 |
Nassour A, Domagala S, Guillot B, Leduc T, Lecomte C, Jelsch C. A theoretical-electron-density databank using a model of real and virtual spherical atoms. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 73: 610-625. PMID 28762971 DOI: 10.1107/S2052520617008204 |
0.5 |
|
| 2017 |
Jelsch C, Bibila Mayaya Bisseyou Y. Atom interaction propensities of oxygenated chemical functions in crystal packings. Iucrj. 4: 158-174. PMID 28250955 DOI: 10.1107/S2052252516020200 |
0.421 |
|
| 2017 |
Gianopoulos CG, Zhurov VV, Minasian SG, Batista ER, Jelsch C, Pinkerton AA. Bonding in Uranium(V) Hexafluoride Based on the Experimental Electron Density Distribution Measured at 20 K. Inorganic Chemistry. PMID 28165229 DOI: 10.1021/Acs.Inorgchem.6B02971 |
0.416 |
|
| 2017 |
Gallagher JF, Mocilac P, Aubert E, Espinosa E, Guillot B, Jelsch C. Structure–property relationships in halogenated aromatic amides and imides Acta Crystallographica Section A. 73. DOI: 10.1107/S2053273317091471 |
0.341 |
|
| 2017 |
Jelsch C, Guillot B, Leduc T, Fournier B. Advanced tools for charge-density refinement and estimation of errors Acta Crystallographica Section A. 73. DOI: 10.1107/S2053273317090040 |
0.313 |
|
| 2017 |
Devi RN, Jelsch C, Israel S, Aubert E, Anzline C, Hosamani AA. Charge density analysis of metformin chloride, a biguanide anti-hyperglycemic agent Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry. 73: 10-22. DOI: 10.1107/S2052520616017844 |
0.521 |
|
| 2017 |
Gianopoulos CG, Zhurov VV, Minasian SG, Batista ER, Jelsch C, Pinkerton AA. Insights on uranium halogen bonding derived from charge-density studies at 20 K Acta Crystallographica Section a Foundations and Advances. 73: a372-a372. DOI: 10.1107/S0108767317096374 |
0.396 |
|
| 2017 |
Molčanov K, Jelsch C, Wenger E, Stare J, Madsen AØ, Kojić-Prodić B. Experimental evidence of a 3-centre, 2-electron covalent bond character of the central O–H–O fragment on the Zundel cation in crystals of Zundel nitranilate tetrahydrate Crystengcomm. 19: 3898-3901. DOI: 10.1039/C7Ce00501F |
0.461 |
|
| 2017 |
Klai K, Kaabi K, Jelsch C, Wenger E, Lefebvre F, Nasr CB. A Hirshfeld surface analysis, synthesis, structure and characterization of a new Ni(II) diamagnetic complex with the bidentate ligand homopiperazine Journal of Molecular Structure. 1148: 412-420. DOI: 10.1016/J.Molstruc.2017.07.026 |
0.464 |
|
| 2017 |
Nbili W, Soudani S, Kaabi K, Wojtaś M, Ferretti V, Lefebvre F, Jelsch C, Nasr CB. Crystal and geometry-optimized structure, Hirshfeld surface analysis and physicochemical studies of a new Co(II) complex with the ligand 2-amino-6-methoxypyrimidine Journal of Molecular Structure. 1146: 347-355. DOI: 10.1016/J.Molstruc.2017.06.009 |
0.476 |
|
| 2017 |
Soudani S, Jeanneau E, Jelsch C, Lefebvre F, Nasr CB. Synthesis, X-ray single crystal structure, likelihood of occurrence of intermolecular contacts, spectroscopic investigation and DFT quantum chemical calculations of zwitterionic complex: 1-Ethylpiperaziniumtrichlorozincate (II) Journal of Molecular Structure. 1146: 70-79. DOI: 10.1016/J.Molstruc.2017.05.096 |
0.446 |
|
| 2017 |
Nasr MB, Soudani S, Lefebvre F, Jelsch C, Nasr CB. Crystal structure, Hirshfeld surface analysis, quantum mechanical study and spectroscopic characterization of the non-centrosymmetric coordination compound bis(4-fluoroaniline)dichloridozincate Journal of Molecular Structure. 1138: 71-80. DOI: 10.1016/J.Molstruc.2017.02.098 |
0.445 |
|
| 2017 |
Khedhiri L, Ferretti V, Jelsch C, Rzaigui M, Nasr CB. A Hirshfeld surface analysis, crystal structure and infrared characterization of a new organic cyclohexaphosphate, (C 8 H 12 N) 4 (Li) 2 (P 6 O 18 )(H 2 O) 6 Journal of Molecular Structure. 1134: 828-834. DOI: 10.1016/J.Molstruc.2017.01.035 |
0.447 |
|
| 2017 |
Glaoui ME, Glaoui ME, Jelsch C, Aubert E, Lefebvre F, Nasr CB. A Hirshfeld surface analysis, crystal structure and spectroscopic properties of new Zn(II) complex with N-aminoethylpiperazine ligand Journal of Molecular Structure. 1134: 538-545. DOI: 10.1016/J.Molstruc.2017.01.015 |
0.428 |
|
| 2017 |
Nbili W, Kaabi K, Ferenc W, Cristovão B, Lefebvre F, Jelsch C, Nasr CB. A Hirshfeld surface analysis, supramolecular structure and magnetic properties of a new Cu(II) complex with the 4-amino-6-methoxypyrimidine ligand Journal of Molecular Structure. 1130: 114-121. DOI: 10.1016/J.Molstruc.2016.10.016 |
0.415 |
|
| 2017 |
Klai K, Kaabi K, Kaminsky W, Jelsch C, Lefebvre F, Nasr CB. A Hirshfeld surface analysis, crystal structure and physicochemical studies of a new Cd(II) complex with the 2-amino-4-methylpyrimidine ligand Journal of Molecular Structure. 1128: 378-384. DOI: 10.1016/J.Molstruc.2016.09.002 |
0.431 |
|
| 2017 |
Glaoui ME, Glaoui ME, Soudani S, Jelsch C, Wenger E, Lefebvre F, Ferretti V, Nasr CB. Crystal and geometry-optimized structure, Hirshfeld surface analysis and spectroscopic studies of tetrachlorocuprate and nitrate salts of 1-(2-fluorophenyl)piperazine cations, (C10H15FN2)[CuCl4] (I) and (C10H14FN2)[NO3] (II) Inorganic Chemistry Communications. 86: 118-127. DOI: 10.1016/J.Inoche.2017.09.032 |
0.436 |
|
| 2016 |
Chrobak E, Bębenek E, Kadela-Tomanek M, Latocha M, Jelsch C, Wenger E, Boryczka S. Betulin Phosphonates; Synthesis, Structure, and Cytotoxic Activity. Molecules (Basel, Switzerland). 21. PMID 27571057 DOI: 10.3390/Molecules21091123 |
0.332 |
|
| 2016 |
Ahmed M, Nassour A, Noureen S, Lecomte C, Jelsch C. 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. 72: 75-86. PMID 26830798 DOI: 10.1107/S2052520615019083 |
0.471 |
|
| 2016 |
Meyer B, Guillot B, Ruiz-Lopez M, Jelsch C, Genoni A. Libraries of Extremely Localized Molecular Orbitals. II. Comparison with the Pseudoatoms Transferability. Journal of Chemical Theory and Computation. PMID 26799595 DOI: 10.1021/Acs.Jctc.5B01008 |
0.437 |
|
| 2016 |
Molčanov K, Jelsch C, Wenger E, Stilinović V, Kojić-Prodić B. Charge density of the semiquinone radical anion Acta Crystallographica Section A. 72. DOI: 10.1107/S2053273316098673 |
0.426 |
|
| 2016 |
Ahmed M, Nassour A, Noureen S, Lecomte C, Jelsch C. 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. 72: 75-86. DOI: 10.1107/S2052520615019083 |
0.325 |
|
| 2016 |
Soudani S, Zeller M, Jelsch C, Lefebvre F, Nasr CB. Structural, Hirshfeld surface and spectroscopic studies of the noncentrosymmetric 1-ethylpiperazinediium pentachloroantimonate (III) monohydrate Solid State Sciences. 58: 94-100. DOI: 10.1016/J.Solidstatesciences.2016.06.004 |
0.446 |
|
| 2016 |
Soudani S, Jeanneau E, Jelsch C, Lefebvre F, Nasr CB. A hirshfeld surface analysis, crystal structure and physicochemical characterization of 1-ethylpiperazinium trichlorocadmate(II) Solid State Sciences. 57: 49-55. DOI: 10.1016/J.Solidstatesciences.2016.05.004 |
0.432 |
|
| 2016 |
Soudani S, Jeanneau E, Jelsch C, Lefebvre F, Nasr CB. Structural, crystal structure, Hirshfeld surface analysis and physicochemical studies of a new chlorocadmate template by 1-(2-hydroxyethyl)piperazine Journal of Molecular Structure. 1123: 66-74. DOI: 10.1016/J.Molstruc.2016.06.024 |
0.46 |
|
| 2016 |
Soudani S, Ferretti V, Jelsch C, Lefebvre F, Nasr CB. Synthesis, structural characterization, Hirshfeld surface analysis and spectroscopic studies of cadmium (II) chloride complex with 4-hydroxy-1-methylpiperidine Journal of Solid State Chemistry. 237: 7-13. DOI: 10.1016/J.Jssc.2015.12.029 |
0.454 |
|
| 2016 |
Soudani S, Jeanneau E, Jelsch C, Lefebvre F, Nasr CB. A Hirshfeld surface analysis, crystal structure and physicochemical studies of zwitterionic complex: 1-(2-hydroxyethyl)piperaziniumtrichlorozincate (II) Inorganic Chemistry Communications. 70: 65-70. DOI: 10.1016/J.Inoche.2016.05.002 |
0.427 |
|
| 2015 |
Jelsch C, Soudani S, Ben Nasr C. Likelihood of atom-atom contacts in crystal structures of halogenated organic compounds. Iucrj. 2: 327-40. PMID 25995842 DOI: 10.1107/S2052252515003255 |
0.437 |
|
| 2015 |
Zarychta B, Lyubimov A, Ahmed M, Munshi P, Guillot B, Vrielink A, Jelsch C. Cholesterol oxidase: ultrahigh-resolution crystal structure and multipolar atom model-based analysis. Acta Crystallographica. Section D, Biological Crystallography. 71: 954-68. PMID 25849405 DOI: 10.1107/S1399004715002382 |
0.516 |
|
| 2015 |
Molčanov K, Stare J, Kojić-Prodić B, Lecomte C, Dahaoui S, Jelsch C, Wenger E, Šantić A, Zarychta B. A polar/π model of interactions explains face-to-face stacked quinoid rings: a case study of the crystal of potassium hydrogen chloranilate dihydrate Crystengcomm. 17: 8645-8656. DOI: 10.1039/C5Ce01037C |
0.445 |
|
| 2015 |
Soudani S, Ferretti V, Jelsch C, Lefebvre F, Ben Nasr C. Crystal structure, Hirshfeld surface analysis, quantum mechanical study and spectroscopic studies of noncentrosymmetric (S)nicotiniumtrichloridozincate monohydrate complex Inorganic Chemistry Communications. 61: 187-192. DOI: 10.1016/J.Inoche.2015.09.021 |
0.447 |
|
| 2014 |
Soudani S, Aubert E, Jelsch C, Ben Nasr C. Crystal structure of 2-amino-5-methyl-sulfanyl-1,3,4-thia-diazol-3-ium chloride monohydrate. Acta Crystallographica. Section E, Structure Reports Online. 70: o913-4. PMID 25309249 DOI: 10.1107/S1600536814015864 |
0.431 |
|
| 2014 |
Soudani S, Wenger E, Jelsch C, Ben Nasr C. Bis(2-amino-4-methyl-6-oxo-3,6-di-hydro-pyrimidin-1-ium) sulfate monohydrate. Acta Crystallographica. Section E, Structure Reports Online. 70: o747-8. PMID 25161543 DOI: 10.1107/S1600536814012513 |
0.357 |
|
| 2014 |
Jelsch C, Ejsmont K, Huder L. The enrichment ratio of atomic contacts in crystals, an indicator derived from the Hirshfeld surface analysis. Iucrj. 1: 119-28. PMID 25075328 DOI: 10.1107/S2052252514003327 |
0.422 |
|
| 2014 |
Soudani S, Aubert E, Wenger E, Jelsch C, Gautier-Luneau I, Ben Nasr C. Poly[diaquatris(μ6-4,6-dioxo-1,4,5,6-tetra-hydro-1,3,5-triazine-2-carboxylato)tripotassium]. Acta Crystallographica. Section E, Structure Reports Online. 70: m174-5. PMID 24860308 DOI: 10.1107/S1600536814007569 |
0.427 |
|
| 2014 |
Nassour A, Kubicki M, Wright J, Borowiak T, Dutkiewicz G, Lecomte C, Jelsch C. 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. 70: 197-211. PMID 24675589 DOI: 10.1107/S2052520613031375 |
0.523 |
|
| 2014 |
Guillot B, Enrique E, Huder L, Jelsch C. MoProViewer: a tool to study proteins from a charge density science perspective Acta Crystallographica Section A. 70. DOI: 10.1107/S2053273314097204 |
0.419 |
|
| 2014 |
Dadda N, Direm A, Guillot B, Jelsch C, Bnelai-cherif N. Charge-density analysis and electrostatic properties of a new hybrid compound Acta Crystallographica Section A. 70. DOI: 10.1107/S2053273314097149 |
0.365 |
|
| 2014 |
Jelsch C, Guillot B, Ejsmont K. Molecular recognition enrichment rules in crystals and protein/ligand complexes Acta Crystallographica Section A. 70. DOI: 10.1107/S2053273314090378 |
0.333 |
|
| 2014 |
Soudani S, Zeller M, Wenger E, Jelsch C, Lefebvre F, Nasr CB. 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. 1075: 442-449. DOI: 10.1016/J.Molstruc.2014.07.021 |
0.302 |
|
| 2013 |
Ahmed M, Yar M, Nassour A, Guillot B, Lecomte C, Jelsch C. Experimental and theoretical charge density analysis of a bromoethyl sulfonium salt. The Journal of Physical Chemistry. A. 117: 14267-75. PMID 24286247 DOI: 10.1021/Jp410301D |
0.485 |
|
| 2013 |
Soudani S, Aubert E, Jelsch C, Ben Nasr C. The organic-inorganic hybrid material 1-cyclohexylpiperazine-1,4-diium tetrachloridozincate. Acta Crystallographica. Section C, Crystal Structure Communications. 69: 1304-6. PMID 24192176 DOI: 10.1107/S0108270113026267 |
0.389 |
|
| 2013 |
Elias M, Liebschner D, Koepke J, Lecomte C, Guillot B, Jelsch C, Chabriere E. Hydrogen atoms in protein structures: high-resolution X-ray diffraction structure of the DFPase. Bmc Research Notes. 6: 308. PMID 23915572 DOI: 10.1186/1756-0500-6-308 |
0.433 |
|
| 2013 |
Soudani S, Kefi R, Jelsch C, Wenger E, Ben Nasr C. o-Phenyl-enediaminium chloride nitrate. Acta Crystallographica. Section E, Structure Reports Online. 69: o600. PMID 23634127 DOI: 10.1107/S1600536813007447 |
0.379 |
|
| 2013 |
Ahmed M, Jelsch C, Guillot B, Lecomte C, Domagała S. Relationship between Stereochemistry and Charge Density in Hydrogen Bonds with Oxygen Acceptors Crystal Growth & Design. 13: 315-325. DOI: 10.1021/Cg3014656 |
0.464 |
|
| 2012 |
Bibila Mayaya Bisseyou Y, Bouhmaida N, Guillot B, Lecomte C, Lugan N, Ghermani N, Jelsch C. Experimental and database-transferred electron-density analysis and evaluation of electrostatic forces in coumarin-102 dye. Acta Crystallographica. Section B, Structural Science. 68: 646-60. PMID 23165601 DOI: 10.1107/S0108768112042826 |
0.516 |
|
| 2012 |
Poulain-Paul A, Nassour A, Jelsch C, Guillot B, Kubicki M, Lecomte C. A critical analysis of dipole-moment calculations as obtained from experimental and theoretical structure factors. Acta Crystallographica. Section a, Foundations of Crystallography. 68: 715-28. PMID 23075614 DOI: 10.1107/S0108767312034010 |
0.415 |
|
| 2012 |
Domagała S, Fournier B, Liebschner D, Guillot B, Jelsch C. An improved experimental databank of transferable multipolar atom models--ELMAM2. Construction details and applications. Acta Crystallographica. Section a, Foundations of Crystallography. 68: 337-51. PMID 22514066 DOI: 10.1107/S0108767312008197 |
0.425 |
|
| 2012 |
Liebschner D, Jelsch C, Espinosa E, Lecomte C, Chabrière E, Guillot B. Topological analysis of hydrogen-bonds and weak interactions in protein helices Acta Crystallographica Section A. 68: 56-56. DOI: 10.1107/S0108767312098923 |
0.353 |
|
| 2012 |
Dadda N, Nassour A, Guillot B, Benali‐Cherif N, Jelsch C. Charge-density analysis and electrostatic properties of 2-carboxy-4-methylanilinium chloride monohydrate obtained using a multipolar and a spherical-charges model Acta Crystallographica Section A. 68: 452-463. DOI: 10.1107/S0108767312016571 |
0.474 |
|
| 2012 |
Brezgunova ME, Aubert E, Dahaoui S, Fertey P, Lebègue S, Jelsch C, Ángyán JG, Espinosa E. Charge Density Analysis and Topological Properties of Hal3-Synthons and Their Comparison with Competing Hydrogen Bonds Crystal Growth & Design. 12: 5373-5386. DOI: 10.1021/Cg300978X |
0.462 |
|
| 2011 |
Aubert E, Lebègue S, Marsman M, Bui TT, Jelsch C, Dahaoui S, Espinosa E, Angyán JG. Periodic projector augmented wave density functional calculations on the hexachlorobenzene crystal and comparison with the experimental multipolar charge density model. The Journal of Physical Chemistry. A. 115: 14484-94. PMID 22040091 DOI: 10.1021/Jp206623X |
0.501 |
|
| 2011 |
Paul A, Kubicki M, Kubas A, Jelsch C, Fink K, Lecomte C. Charge density analysis of 2-methyl-4-nitro-1-phenyl-1H-imidazole-5-carbonitrile: an experimental and theoretical study of C≡N···C≡N interactions. The Journal of Physical Chemistry. A. 115: 12941-52. PMID 21875142 DOI: 10.1021/Jp204067Z |
0.449 |
|
| 2011 |
Ahmed M, Noureen S, Gros PC, Guillot B, Jelsch C. 2,2'-(ethane-1,2-diyl)bis[2-(5-bromothiophen-2-yl)-1,3-dioxolane] at 100 K refined using a multipolar atom model. Acta Crystallographica. Section C, Crystal Structure Communications. 67: o329-33. PMID 21817803 DOI: 10.1107/S0108270111027247 |
0.467 |
|
| 2011 |
Liebschner D, Jelsch C, Espinosa E, Lecomte C, Chabrière E, Guillot B. Topological analysis of hydrogen bonds and weak interactions in protein helices via transferred experimental charge density parameters. The Journal of Physical Chemistry. A. 115: 12895-904. PMID 21805997 DOI: 10.1021/Jp2040289 |
0.445 |
|
| 2011 |
Paul A, Kubicki M, Jelsch C, Durand P, Lecomte C. R-free factor and experimental charge-density analysis of 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole: a crystal structure with Z' = 2. Acta Crystallographica. Section B, Structural Science. 67: 365-78. PMID 21775815 DOI: 10.1107/S0108768111022683 |
0.516 |
|
| 2011 |
Fukin GK, Baranov EV, Jelsch C, Guillot B, Poddel'sky AI, Cherkasov VK, Abakumov GA. Experimental and theoretical investigation of topological and energetic characteristics of Sb complexes reversibly binding molecular oxygen. The Journal of Physical Chemistry. A. 115: 8271-81. PMID 21667958 DOI: 10.1021/Jp201833W |
0.355 |
|
| 2011 |
Zarychta B, Zaleski J, Kyzioł J, Daszkiewicz Z, Jelsch C. Charge-density analysis of 1-nitroindoline: refinement quality using free R factors and restraints. Acta Crystallographica. Section B, Structural Science. 67: 250-62. PMID 21586833 DOI: 10.1107/S0108768111013140 |
0.462 |
|
| 2011 |
Bąk JM, Domagała S, Hübschle C, Jelsch C, Dittrich B, Dominiak PM. Verification of structural and electrostatic properties obtained by the use of different pseudoatom databases. Acta Crystallographica. Section a, Foundations of Crystallography. 67: 141-53. PMID 21325717 DOI: 10.1107/S0108767310049731 |
0.449 |
|
| 2011 |
Domagała S, Munshi P, Ahmed M, Guillot B, Jelsch C. Structural analysis and multipole modelling of quercetin monohydrate--a quantitative and comparative study. Acta Crystallographica. Section B, Structural Science. 67: 63-78. PMID 21245542 DOI: 10.1107/S0108768110041996 |
0.482 |
|
| 2011 |
Jelsch C, Ahmed M, Guillot B, Domagala S, Lecomte C. Stereochemistry and charge density of hydrogen bonds with oxygen acceptor Acta Crystallographica Section A. 67: 196-196. DOI: 10.1107/S0108767311095109 |
0.403 |
|
| 2011 |
Paul A, Kubas A, Jelsch C, Kubicki M, Lecomte C. Exprimental and theoretical charge density studies and topological analysis of 2-methyl-4-nitro-1-phenyl-1H-imidazole-5-carbonitryle: case of antiparallel cyano-cyano interaction Acta Crystallographica Section A. 67: 448-448. DOI: 10.1107/S0108767311088726 |
0.356 |
|
| 2011 |
Ahmed M, Noureen S, Gros PC, Guillot B, Jelsch C, Lecomte C. Structural studies and electron-density analysis of thiophene based compounds Acta Crystallographica Section A. 67: 487-488. DOI: 10.1107/S0108767311087654 |
0.369 |
|
| 2011 |
Chambrier M, Bouhmaida N, Bonhomme F, Lebègue S, Gillet J, Jelsch C, Ghermani NE. Electron and Electrostatic Properties of Three Crystal Forms of Piracetam Crystal Growth & Design. 11: 2528-2539. DOI: 10.1021/Cg200291T |
0.488 |
|
| 2010 |
Ejsmont K, Boeglin J, Didierjean C, Guichard G, Jelsch C. 5-(3,4-Dimethoxybenzyl)-7-isopropyl-1,3,5-triazepane-2,6-dione acetonitrile solvate refined using a multipolar atom model. Acta Crystallographica. Section C, Crystal Structure Communications. 66: o292-4. PMID 20522948 DOI: 10.1107/S0108270110016331 |
0.47 |
|
| 2010 |
Paul A, Kubicki M, Lecomte C, Jelsch C. Experimental charge-density studies, electrostatic and topological analysis of 1-(2′-aminophenyl)-2-methyl-4-nitro-1H-imidazole crystals Acta Crystallographica Section A. 66: 281-281. DOI: 10.1107/S0108767310093591 |
0.417 |
|
| 2010 |
Bisseyou YBM, Jelsch C, Guillot B, Angyan J, Lecomte C, Lugan N. Electron charge density and topological analysis of coumarin dye Acta Crystallographica Section A. 66: 284-284. DOI: 10.1107/S0108767310093517 |
0.389 |
|
| 2010 |
Munshi P, Jelsch C, Hathwar VR, Row TNG. Experimental and Theoretical Charge Density Analysis of Polymorphic Structures: The Case of Coumarin 314 Dye Crystal Growth & Design. 10: 1516-1526. DOI: 10.1021/Cg900649M |
0.449 |
|
| 2010 |
Munshi P, Jelsch C, Hathwar VR, Row TNG. Correction to Experimental and Theoretical Charge Density Analysis of Polymorphic Structures: The Case of Coumarin 314 Dye Crystal Growth & Design. 10: 4670-4670. DOI: 10.1021/Cg1009658 |
0.377 |
|
| 2009 |
Fournier B, Bendeif el-E, Guillot B, Podjarny A, Lecomte C, Jelsch C. Charge density and electrostatic interactions of fidarestat, an inhibitor of human aldose reductase. Journal of the American Chemical Society. 131: 10929-41. PMID 19594152 DOI: 10.1021/Ja8095015 |
0.494 |
|
| 2009 |
Ejsmont K, Joly JP, Wenger E, Guillot B, Jelsch C. 4-Benzoyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile: refinement using a multipolar atom model. Acta Crystallographica. Section C, Crystal Structure Communications. 65: o342-4. PMID 19578269 DOI: 10.1107/S0108270109019544 |
0.457 |
|
| 2009 |
Bouhmaida N, Bonhomme F, Guillot B, Jelsch C, Ghermani NE. Charge density and electrostatic potential analyses in paracetamol. Acta Crystallographica. Section B, Structural Science. 65: 363-74. PMID 19461147 DOI: 10.1107/S0108768109008271 |
0.494 |
|
| 2009 |
Liebschner D, Elias M, Moniot S, Fournier B, Scott K, Jelsch C, Guillot B, Lecomte C, Chabrière E. Elucidation of the phosphate binding mode of DING proteins revealed by subangstrom X-ray crystallography. Journal of the American Chemical Society. 131: 7879-86. PMID 19445459 DOI: 10.1021/Ja901900Y |
0.384 |
|
| 2009 |
Domagała S, Zarychta B, Guillot B, Pichon-Pesme V, Lecomte C, Jelsch C. Generalization of the experimental multipolar pseudo-atom library Acta Crystallographica Section A. 65: 76-76. DOI: 10.1107/S0108767309098511 |
0.333 |
|
| 2008 |
Guillot B, Jelsch C, Podjarny A, Lecomte C. Charge-density analysis of a protein structure at subatomic resolution: the human aldose reductase case. Acta Crystallographica. Section D, Biological Crystallography. 64: 567-88. PMID 18453693 DOI: 10.1107/S0907444908006082 |
0.489 |
|
| 2008 |
Lecomte C, Jelsch C, Guillot B, Fournier B, Lagoutte A. Ultrahigh-resolution crystallography and related electron density and electrostatic properties in proteins. Journal of Synchrotron Radiation. 15: 202-3. PMID 18421138 DOI: 10.1107/S0909049508000447 |
0.471 |
|
| 2008 |
Ejsmont K, Joly JP, Wenger E, Jelsch C. (2S,3S)-2-(N,N-dibenzylamino)butane-1,3-diol refined using a multipolar atom model. Acta Crystallographica. Section C, Crystal Structure Communications. 64: o18-20. PMID 18216451 DOI: 10.1107/S0108270107043296 |
0.416 |
|
| 2008 |
Liebschner DC, Guillot B, Jelsch C, Lecomte C. Protein helix-dipole calculations based on experimental electron densities Acta Crystallographica Section A. 64: 368-368. DOI: 10.1107/S0108767308088247 |
0.365 |
|
| 2008 |
Guillot B, Jelsch C, Podjarny A, Lecomte C. Charge-density analysis of human aldose reductase active site Acta Crystallographica Section A. 64: 368-368. DOI: 10.1107/S0108767308088235 |
0.333 |
|
| 2008 |
Jelsch C, Domagala S, Guillot B, Pichon V, Lecomte C, Fournier B. Generalized library of experimental multipolar atoms Acta Crystallographica Section A. 64: 565-566. DOI: 10.1107/S010876730808183X |
0.333 |
|
| 2008 |
Domagała S, Jelsch C. Optimal local axes and symmetry assignment for charge-density refinement Journal of Applied Crystallography. 41: 1140-1149. DOI: 10.1107/S0021889808033384 |
0.403 |
|
| 2007 |
Bendeif el-E, Jelsch C. The experimental library multipolar atom model refinement of L-aspartic acid. Acta Crystallographica. Section C, Crystal Structure Communications. 63: o361-4. PMID 17551205 DOI: 10.1107/S0108270107021671 |
0.398 |
|
| 2007 |
Zarychta B, Pichon-Pesme V, Guillot B, Lecomte C, Jelsch C. On the application of an experimental multipolar pseudo-atom library for accurate refinement of small-molecule and protein crystal structures. Acta Crystallographica. Section a, Foundations of Crystallography. 63: 108-25. PMID 17301471 DOI: 10.1107/S0108767306053748 |
0.506 |
|
| 2007 |
Bendeif E, Jelsch C, Guillot B, Lecomte C, Morgenroth W. Experimental charge density study and topological properties of Fidarestat Acta Crystallographica Section A. 63. DOI: 10.1107/S0108767307099369 |
0.374 |
|
| 2006 |
Guillot B, Lagoutte A, Jelsch C, Podjarny A, Lecomte C. Advances in charge density studies of ultra high resolution protein structures Acta Crystallographica Section A. 62. DOI: 10.1107/S0108767306097315 |
0.393 |
|
| 2006 |
Jelsch C, Lagoutte A, Guillot B, Pichon-Pesme V, Lecomte C. Advanced automated charge density refinement & interaction energy analyses Acta Crystallographica Section A. 62: 244-244. DOI: 10.1107/S0108767306095122 |
0.359 |
|
| 2005 |
Lecomte C, Aubert E, Legrand V, Porcher F, Pillet S, Guillot B, Jelsch C. Charge density research: From inorganic and molecular materials to proteins Zeitschrift Fur Kristallographie. 220: 373-384. DOI: 10.1524/Zkri.220.4.373.61623 |
0.395 |
|
| 2005 |
Guillot B, Lagoutte A, Jelsch C, Podjarny A, Lecomte C. Charge density studies of ultra high resolution protein structures Acta Crystallographica Section A. 61: 65-65. DOI: 10.1107/S0108767305097242 |
0.397 |
|
| 2005 |
Jelsch C, Lagoutte A, Guillot B, Pichon-Pesme V, Lecomte C. Advances in charge density and electrostatic interaction analyses Acta Crystallographica Section A. 61: 421-421. DOI: 10.1107/S0108767305082279 |
0.371 |
|
| 2005 |
Zaleski J, Zarychta B, Daszkiewicz Z, Jelsch C, Lecomte C. Charge density and topological properties of chosen aromatic nitramines Acta Crystallographica Section A. 61: 424-425. DOI: 10.1107/S0108767305082103 |
0.375 |
|
| 2005 |
Jelsch C, Guillot B, Lagoutte A, Lecomte C. Advances in protein and small-molecule charge-density refinement methods using MoPro Journal of Applied Crystallography. 38: 38-54. DOI: 10.1107/S0021889804025518 |
0.481 |
|
| 2005 |
Lecomte C, Guillot B, Jelsch C, Podjarny A. Frontier example in experimental charge density research: Experimental electrostatics of proteins International Journal of Quantum Chemistry. 101: 624-634. DOI: 10.1002/Qua.20317 |
0.471 |
|
| 2004 |
Pichon-Pesme V, Jelsch C, Guillot B, Lecomte C. A comparison between experimental and theoretical aspherical-atom scattering factors for charge-density refinement of large molecules. Acta Crystallographica. Section a, Foundations of Crystallography. 60: 204-8. PMID 15103162 DOI: 10.1107/S0108767304004246 |
0.423 |
|
| 2004 |
Lecomte C, Guillot B, Muzet N, Pichon-Pesme V, Jelsch C. Ultra-high-resolution X-ray structure of proteins. Cellular and Molecular Life Sciences : Cmls. 61: 774-82. PMID 15095002 DOI: 10.1007/S00018-003-3405-0 |
0.423 |
|
| 2004 |
Guillot B, Jelsch C, Lagoutte A, Mohan CG, Pichon-Pesme V, Chabriere E, Lecomte C. Charge density studies of biological macromolecules : beyond the spherical atom model Acta Crystallographica Section A. 60: 116-116. DOI: 10.1107/S0108767304097727 |
0.425 |
|
| 2003 |
Schmidt A, Jelsch C, Ostergaard P, Rypniewski W, Lamzin VS. Trypsin revisited: crystallography AT (SUB) atomic resolution and quantum chemistry revealing details of catalysis. The Journal of Biological Chemistry. 278: 43357-62. PMID 12937176 DOI: 10.1074/Jbc.M306944200 |
0.406 |
|
| 2003 |
Liu Q, Huang Q, Teng M, Weeks CM, Jelsch C, Zhang R, Niu L. The crystal structure of a novel, inactive, lysine 49 PLA2 from Agkistrodon acutus venom: an ultrahigh resolution, AB initio structure determination. The Journal of Biological Chemistry. 278: 41400-8. PMID 12871974 DOI: 10.1074/Jbc.M305210200 |
0.373 |
|
| 2003 |
Muzet N, Guillot B, Jelsch C, Howard E, Lecomte C. Electrostatic complementarity in an aldose reductase complex from ultra-high-resolution crystallography and first-principles calculations. Proceedings of the National Academy of Sciences of the United States of America. 100: 8742-7. PMID 12855766 DOI: 10.1073/Pnas.1432955100 |
0.487 |
|
| 2003 |
Guillot B, Muzet N, Artacho E, Lecomte aC, Jelsch C. Experimental and Theoretical Electron Density Studies in Large Molecules: NAD+, β-Nicotinamide Adenine Dinucleotide Journal of Physical Chemistry B. 107: 9109-9121. DOI: 10.1021/Jp034478B |
0.484 |
|
| 2002 |
Borowiak T, Kubicki M, Dutkiewicz G, Jelsch C, Lecomte C. Charge density distribution in 2-methyl-1,3-cyclopentanedione Acta Crystallographica Section A. 58. DOI: 10.1107/S0108767302099099 |
0.323 |
|
| 2002 |
Lecomte C, Guillot B, Jelsch C, Muzet N, Pichon-Pesme V. From polypeptides to protein properties using a charge density approach Acta Crystallographica Section A. 58: 37-37. DOI: 10.1107/S0108767302086580 |
0.353 |
|
| 2002 |
Podjarny A, Howard E, Mitschler A, Chevrier B, Lecomte C, Guillot B, Pichon-Pesme V, Jelsch C. X-ray crystallography at subatomic resolution Europhysics News. 33: 113-117. DOI: 10.1051/Epn:2002401 |
0.487 |
|
| 2002 |
Kubicki M, Borowiak T, Dutkiewicz G, Souhassou M, Jelsch C, Lecomte C. Experimental electron density of 1-phenyl-4-nitroimidazole and topological analysis of C-H...O and C-H...N hydrogen bonds Journal of Physical Chemistry B. 106: 3706-3714. DOI: 10.1021/Jp0139991 |
0.422 |
|
| 2001 |
Jelsch C. Sparsity of the normal matrix in the refinement of macromolecules at atomic and subatomic resolution Acta Crystallographica Section A. 57: 558-570. PMID 11526305 DOI: 10.1107/S0108767301007656 |
0.331 |
|
| 2001 |
Guillot R, Muzet N, Dahaoui S, Lecomte C, Jelsch C. Experimental and theoretical charge density of dl-alanyl-methionine Acta Crystallographica Section B-Structural Science. 57: 567-578. PMID 11468384 DOI: 10.1107/S0108768101007212 |
0.488 |
|
| 2001 |
Guillot B, Lecomte C, Cousson A, Scherf C, Jelsch C. High-resolution neutron structure of nicotinamide adenine dinucleotide Acta Crystallographica Section D-Biological Crystallography. 57: 981-989. PMID 11418766 DOI: 10.1107/S0907444901007120 |
0.423 |
|
| 2001 |
Guillot B, Viry L, Guillot R, Lecomte C, Jelsch C. Refinement of proteins at subatomic resolution with MOPRO Journal of Applied Crystallography. 34: 214-223. DOI: 10.1107/S0021889801001753 |
0.438 |
|
| 2000 |
Jelsch C, Teeter MM, Lamzin V, Pichon-Pesme V, Blessing RH, Lecomte C. Accurate protein crystallography at ultra-high resolution: valence electron distribution in crambin. Proceedings of the National Academy of Sciences of the United States of America. 97: 3171-3176. PMID 10737790 DOI: 10.1073/Pnas.97.7.3171 |
0.468 |
|
| 2000 |
Benabicha F, Pichon-Pesme V, Jelsch C, Lecomte C, Khmou A. Experimental charge density and electrostatic potential of glycyl-L-threonine dihydrate. Acta Crystallographica Section B-Structural Science. 56: 155-165. PMID 10735453 DOI: 10.1107/S0108768199014251 |
0.452 |
|
| 2000 |
Housset D, Benabicha F, Pichon-Pesme V, Jelsch C, Maierhofer A, David S, Fontecilla-Camps JC, Lecomte C. Towards the charge-density study of proteins: a room-temperature scorpion-toxin structure at 0.96 A resolution as a first test case. Acta Crystallographica. Section D, Biological Crystallography. 56: 151-60. PMID 10666594 DOI: 10.1107/S0907444999014948 |
0.481 |
|
| 2000 |
Bouhmaida N, Ghermani NE, Jelsch C, Lecomte C, Rohmer M-, Bénard M. 310 helix octapeptide electrostatic potential obtained from transferred experimental electric moments. Comparison to ab-initio SCF theoretical calculations Acta Crystallographica Section A. 56: 434-434. DOI: 10.1107/S0108767300028944 |
0.305 |
|
| 2000 |
Fernández-Serra MV, Junquera J, Jelsch C, Lecomte C, Artacho E. Electron density in the peptide bonds of crambin Solid State Communications. 116: 395-400. DOI: 10.1016/S0038-1098(00)00334-3 |
0.385 |
|
| 1999 |
Dahaoui S, Jelsch C, Howard JAK, Lecomte C. Charge density study of N-acetyl-l-tyrosine ethyl ester monohydrate derived from CCD area detector data Acta Crystallographica Section B-Structural Science. 55: 226-230. PMID 10927361 DOI: 10.1107/S0108768198012099 |
0.428 |
|
| 1999 |
Jelsch C, Didierjean C. The oxidized form of glutathione Acta Crystallographica Section C-Crystal Structure Communications. 55: 1538-1540. DOI: 10.1107/S0108270199007039 |
0.376 |
|
| 1999 |
Taleb M, Didierjean C, Jelsch C, Mangeot JP, Capelle B, Aubry A. Crystallization of proteins under an external electric field Journal of Crystal Growth. 200: 575-582. DOI: 10.1016/S0022-0248(98)01409-2 |
0.323 |
|
| 1998 |
Jelsch C, Pichon-Pesme V, Lecomte C, Aubry A. Transferability of Multipole Charge-Density Parameters: Application to Very High Resolution Oligopeptide and Protein Structures Acta Crystallographica Section D-Biological Crystallography. 54: 1306-1318. PMID 10089507 DOI: 10.1107/S0907444998004466 |
0.489 |
|
| 1998 |
Jelsch C, Longhi S, Cambillau C. Packing forces in nine crystal forms of cutinase. Proteins. 31: 320-33. PMID 9593202 DOI: 10.1002/(Sici)1097-0134(19980515)31:3<320::Aid-Prot8>3.0.Co;2-M |
0.403 |
|
| 1993 |
Jelsch C, Mourey L, Masson J, Samama J. Crystal structure of Escherichia coli TEM1 beta-lactamase at 1.8 A resolution. Proteins. 16: 364-383. PMID 8356032 DOI: 10.1002/Prot.340160406 |
0.675 |
|
| 1992 |
Jelsch C, Lenfant F, Masson JM, Samama JP. Crystallization and preliminary crystallographic data on Escherichia coli TEM1 beta-lactamase. Journal of Molecular Biology. 223: 377-80. PMID 1731083 DOI: 10.1016/0022-2836(92)90739-7 |
0.593 |
|
| 1992 |
Jelsch C, Lenfant F, Masson JM, Samama JP. β-lactamase TEM1 of E. coli Crystal structure determination at 2.5 Å resolution Febs Letters. 299: 135-142. PMID 1544485 DOI: 10.1016/0014-5793(92)80232-6 |
0.645 |
|
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