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1دورية أكاديمية
المؤلفون: Malte Fugel, Dylan Jayatilaka, Emanuel Hupf, Jacob Overgaard, Venkatesha R. Hathwar, Piero Macchi, Michael J. Turner, Judith A. K. Howard, Oleg V. Dolomanov, Horst Puschmann, Bo B. Iversen, Hans-Beat Bürgi, Simon Grabowsky
المصدر: IUCrJ, Vol 5, Iss 1, Pp 32-44 (2018)
مصطلحات موضوعية: Hirshfeld atom refinement, multipole modelling, anisotropic displacement parameters, hydrogen-atom properties, crystallographic software, Crystallography, QD901-999
وصف الملف: electronic resource
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المؤلفون: Kunihisa Sugimoto, Pim Puylaert, Daniel Duvinage, Florian Kleemiss, Malte Fugel, Simon Grabowsky, Jens Beckmann
المصدر: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
Kleemiss, Florian; Puylaert, Pim; Duvinage, Daniel; Fugel, Malte; Sugimoto, Kunihisa; Beckmann, Jens; Grabowsky, Simon (2021). Ibuprofen and sila-ibuprofen: polarization effects in the crystal and enzyme environments. Acta crystallographica Section B, 77(6), pp. 892-905. International Union of Crystallography 10.1107/S2052520621009379 <http://dx.doi.org/10.1107/S2052520621009379>مصطلحات موضوعية: Enthalpy, sila-ibuprofen, Crystal, chemistry.chemical_compound, Molecular dynamics, Computational chemistry, 540 Chemistry, Materials Chemistry, medicine, Guanidine, ibuprofen, polarization, organic chemicals, Intermolecular force, Metals and Alloys, Ibuprofen, Atomic and Molecular Physics, and Optics, interaction density, Electronic, Optical and Magnetic Materials, cyclooxygenase, Solvent, electrostatic potential, chemistry, Functional group, 570 Life sciences, biology, quantum crystallography, medicine.drug
وصف الملف: application/pdf
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المؤلفون: Florian Kleemiss, Malte Fugel, Anneke Dittmer, Simon Grabowsky
المصدر: The Journal of Physical Chemistry A. 125:4070-4078
مصطلحات موضوعية: 010304 chemical physics, Hydrogen bond, Atoms in molecules, Leaving group, chemistry.chemical_element, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Reaction coordinate, Crystallography, Nucleophile, chemistry, 0103 physical sciences, Potential energy surface, Fluorine, SN2 reaction, Physical and Theoretical Chemistry
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المؤلفون: Malte, Fugel, Anneke, Dittmer, Florian, Kleemiss, Simon, Grabowsky
المصدر: The journal of physical chemistry. A. 125(19)
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المؤلفون: Ming W. Shi, Lorraine A. Malaspina, Malte Fugel, Mark A. Spackman, Kunihisa Sugimoto, Rumpa Pal, Sajesh P. Thomas, Simon Grabowsky
المصدر: Chemistry – A European Journal. 25:6523-6532
مصطلحات موضوعية: Electron pair, Valence (chemistry), 010405 organic chemistry, Chemistry, Organic Chemistry, Atoms in molecules, Hypervalent molecule, General Chemistry, 010402 general chemistry, 01 natural sciences, Catalysis, 0104 chemical sciences, Crystallography, Covalent bond, Molecule, Octet rule, Lone pair
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المؤلفون: Dylan Jayatilaka, Jens Beckmann, Simon Grabowsky, Malte Fugel, Gerald V. Gibbs
المصدر: Chemistry - A European Journal. 24:6248-6261
مصطلحات موضوعية: 010405 organic chemistry, Chemistry, Organic Chemistry, Atoms in molecules, Ionic bonding, General Chemistry, 010402 general chemistry, 01 natural sciences, Catalysis, 0104 chemical sciences, Lewis structure, symbols.namesake, Chemical bond, Covalent bond, Computational chemistry, 540 Chemistry, symbols, 570 Life sciences, biology, Molecule, Valence bond theory, Natural bond orbital
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المؤلفون: Matthias Vogt, Enno Lork, Simon Grabowsky, Dirk Schlüter, Florian Kleemiss, Jeffrey Harmer, Malte Fugel, Kunihisa Sugimoto
المصدر: Chemistry (Weinheim an Der Bergstrasse, Germany)
مصطلحات موضوعية: ligand design, Denticity, Vanadium, chemistry.chemical_element, 010402 general chemistry, 01 natural sciences, Catalysis, reversible ligand cyclization, law.invention, Photochromism, law, dithienylethene, Electron paramagnetic resonance, Molecular switch, Atropisomer, Full Paper, 010405 organic chemistry, Ligand, Chemistry, Organic Chemistry, General Chemistry, Full Papers, 0104 chemical sciences, Crystallography, Coordination Chemistry, Axial chirality, cooperative effects, vanadium, axial chirality, EPR spectroscopy
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المؤلفون: Gerd-Volker Röschenthaler, Kunihisa Sugimoto, Maxie F. Hesse, Maxim V. Ponomarenko, Florian Kleemiss, Lorraine A. Malaspina, Alessandro Genoni, Malte Fugel, Simon Grabowsky
المساهمون: Institut für Anorganische Chemie und Kristallographie = Institute of Inorganic Chemistry and Crystallography [Universität Bremen], Universität Bremen, Jacobs University [Bremen], Japan Synchrotron Radiation Research Institute (JASRI), Institute for Integrated Cell-Material Sciences (iCeMS), Kyoto University [Kyoto], Laboratoire de Physique et Chimie Théoriques (LPCT), Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), Japan Synchrotron Radiation Research Institute [Hyogo] (JASRI), Institut de Chimie du CNRS (INC)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS)
المصدر: Dalton Transactions
Dalton Transactions, Royal Society of Chemistry, 2019, ⟨10.1039/C9DT02772F⟩
Dalton Transactions, Royal Society of Chemistry, 2019, 48 (43), pp.16330-16339. ⟨10.1039/C9DT02772F⟩مصطلحات موضوعية: Diffraction, Silicon, 010405 organic chemistry, Substituent, chemistry.chemical_element, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Inorganic Chemistry, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Crystallography, chemistry.chemical_compound, Character (mathematics), chemistry, Group (periodic table), 540 Chemistry, [CHIM.CRIS]Chemical Sciences/Cristallography, 570 Life sciences, biology, Methylene, Wave function, Quantum, ComputingMilieux_MISCELLANEOUS
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f36141c9eb1df44df0bcca1c0f7c9216
https://hal.univ-lorraine.fr/hal-02324017 -
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المؤلفون: Simon Grabowsky, Romana Pajkert, Vladislav Jovanov, Oleg Gridenco, Sergey N. Tverdomed, Gerd-Volker Röschenthaler, Jonas Köhling, Volodymyr Kozel, Veit Wagner, Malte Fugel
المصدر: Chemphyschem : a European journal of chemical physics and physical chemistry. 20(5)
مصطلحات موضوعية: Photoluminescence, Band gap, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Phosphonate, Atomic and Molecular Physics, and Optics, 0104 chemical sciences, chemistry.chemical_compound, Vacuum deposition, chemistry, 540 Chemistry, OLED, 570 Life sciences, biology, Physical chemistry, Thermal stability, Work function, Physical and Theoretical Chemistry, 0210 nano-technology, HOMO/LUMO
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المؤلفون: Rumpa Pal, Lorraine A. Malaspina, Dylan Jayatilaka, Florian Kleemiss, Peter R. Spackman, Malte Fugel, Simon Grabowsky
مصطلحات موضوعية: chemistry.chemical_classification, Double bond, 010405 organic chemistry, Atoms in molecules, General Chemistry, 010402 general chemistry, Resonance (chemistry), 01 natural sciences, 0104 chemical sciences, Crystallography, chemistry, Ab initio quantum chemistry methods, 540 Chemistry, Single bond, 570 Life sciences, biology, Valence bond theory, Density functional theory, Natural bond orbital
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8cd004f02e8d2e66c7af6a2bbd0df7e0
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