المؤلفون: Shaaban, Tamara, Réal, Florent, Maurice, Rémi, Vallet, Valérie

المساهمون: Physico-Chimie Moléculaire Théorique (PCMT), Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), French Ministry of Higher Education and Research, region Hauts de France council and European Regional Development Fund (ERDF) project CPER CLIMIBIO, WaveTech, French national supercomputing facilities (grants DARI A0130801859, A0110801859), ANR-11-LABX-0005,Cappa,Physiques et Chimie de l'Environnement Atmosphérique(2011), ANR-21-CE29-0027,CHESS,Chimie, spectroscopie et spéciation du protactinium(2021), ANR-16-IDEX-0004,ULNE,ULNE(2016)

المصدر: ISSN: 0947-6539.

مصطلحات موضوعية: Protactinium, Quantum Chemistry, Solvation, Bond analysis, Coordination Chemistry, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.COOR]Chemical Sciences/Coordination chemistry, [CHIM.RADIO]Chemical Sciences/Radiochemistry

Relation: info:eu-repo/semantics/altIdentifier/pmid/38240195; hal-04329412; https://hal.science/hal-04329412; https://hal.science/hal-04329412/document; https://hal.science/hal-04329412/file/ms-arxiv-Pa5p-PaO-cmplx.pdf; CHEMRXIV: chemrxiv-2023-zl9tn-v4; PUBMED: 38240195

الاتاحة: https://hal.science/hal-04329412
https://hal.science/hal-04329412/document
https://hal.science/hal-04329412/file/ms-arxiv-Pa5p-PaO-cmplx.pdf
https://doi.org/10.1002/chem.202304068

المؤلفون: Nadia Munir, Tahir Ali Chohan, Aisha Qayyum, Talha Ali Chohan, Fakhra Batool, Mian Waqar Mustafa, Sirajudheen Anwar, Fawaz Alheibshy, Weiam Hussein, Ahmed Alafnan, Umair Khurshid, Anjum Khursheed, Hammad Saleem

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Molecular Biology, Pharmacology, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, JAK2, 3D-QSAR modeling, fingerprinting, binding free energy, MMGB/PBSA, distance analysis, H-bond analysis

Relation: https://figshare.com/articles/journal_contribution/Molecular_modeling_of_novel_2-aminopyridine_derivatives_as_potential_JAK2_inhibitors_a_rational_strategy_for_promising_anticancer_agents/25347963

الاتاحة: https://doi.org/10.6084/m9.figshare.25347963.v1
https://figshare.com/articles/journal_contribution/Molecular_modeling_of_novel_2-aminopyridine_derivatives_as_potential_JAK2_inhibitors_a_rational_strategy_for_promising_anticancer_agents/25347963

المؤلفون: Lin, Chia-wei, id_orcid:0 000-0003-4777-2916, Canonica, Fabia, Wüthrich, Simone, Fettelschoss-Gabriel, Antonia, Schlapbach, Ralph, id_orcid:0 000-0002-7488-4262, Nanni, Paolo

المصدر: Journal of Chromatography A, 1722

مصطلحات موضوعية: Supercharging reagent, Disulfide bond analysis, His-tag C-terminal peptides, Mass spectrometry

وصف الملف: application/application/pdf

Relation: http://hdl.handle.net/20.500.11850/668550

الاتاحة: https://hdl.handle.net/20.500.11850/668550
https://doi.org/10.3929/ethz-b-000668550

المؤلفون: Zhenhong Ye, Le Zhang, Taiwei Liu, Weicheng Xuan, Xiaodong He, Changhao Hou, Donglin Han, Binbin Yu, Junye Shi, Jie Kang, Jiangping Chen

المصدر: Frontiers in Bioengineering and Biotechnology, Vol 11 (2023)

مصطلحات موضوعية: nucleation analysis, biomechanics, hernia, hyperviscoelasticity, valence bond analysis, Biotechnology, TP248.13-248.65

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fbioe.2023.1160351/full; https://doaj.org/toc/2296-4185

URL الوصول: https://doaj.org/article/ecc09d6b7c2d46c4a6c119705eb2e795

المؤلفون: Jordan Gribben, Timothy R. Wilson, Mark E. Eberhart

المصدر: Molecules; Volume 28; Issue 4; Pages: 1746

مصطلحات موضوعية: bond bundle, bond energy, bond analysis, electron density, Jahn–Teller, FCC, QTAIM

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Computational and Theoretical Chemistry; https://dx.doi.org/10.3390/molecules28041746

الاتاحة: https://doi.org/10.3390/molecules28041746

المؤلفون: Othman, Daryan Jalal

المساهمون: Stratford, Timothy, Bisby, Luke

مصطلحات موضوعية: 624.1, strengthening, FRP, adhesive, elevated temperature, dynamic mechanical analysis, DMA, differential scanning calorimetry, DSC, epoxy, bond analysis

URL الوصول: https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.743669

المؤلفون: Sorbelli, Diego, Belanzoni, Paola, Belpassi, Leonardo, Lee, Ji Woong, Ciancaleoni, Gianluca

المصدر: Sorbelli , D , Belanzoni , P , Belpassi , L , Lee , J W & Ciancaleoni , G 2022 , ' An ETS-NOCV-based computational strategies for the characterization of concerted transition states involving CO 2 ' , Journal of Computational Chemistry , vol. 43 , no. 10 , pp. 717–727 . https://doi.org/10.1002/jcc.26829

مصطلحات موضوعية: bond analysis, carbon dioxide, density functional theory, energy decomposition analysis, reaction mechanism

وصف الملف: application/pdf

الاتاحة: https://researchprofiles.ku.dk/da/publications/an-etsnocvbased-computational-strategies-for-the-characterization-of-concerted-transition-states-involving-co2(2493e458-c1bc-4dbc-accf-52a890520305).html
https://doi.org/10.1002/jcc.26829
https://curis.ku.dk/ws/files/309205976/J_Comput_Chem_2022_Sorbelli_An_ETS_E2_80_90NOCV_E2_80_90based_computational_strategies_for_the_characterization_of_concerted.pdf

المؤلفون: Bresciani, Giulio, Volante, Stefania, Pampaloni, Guido, Zacchini, Stefano, Ciancaleoni, Gianluca, Marchetti, Fabio

المساهمون: Bresciani, Giulio, Volante, Stefania, Pampaloni, Guido, Zacchini, Stefano, Ciancaleoni, Gianluca, Marchetti, Fabio

مصطلحات موضوعية: Piano-stool iron complexe, Alkene ligand, Butadiene ligand, Back-donation, Benzylisocyanide, Bond analysis

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:001263828600001; volume:166; journal:INORGANIC CHEMISTRY COMMUNICATIONS; https://hdl.handle.net/11568/1265509; https://www.sciencedirect.com/science/article/abs/pii/S1387700324006609

الاتاحة: https://hdl.handle.net/11568/1265509
https://doi.org/10.1016/j.inoche.2024.112677
https://www.sciencedirect.com/science/article/abs/pii/S1387700324006609

المؤلفون: Gamze Tanriver (7521413), Gerald Monard (1654312), Saron Catak (1400632)

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Genetics, Molecular Biology, Cancer, Infectious Diseases, Physical Sciences not elsewhere classified, intrinsically disordered region, induced conformational changes, induced cell death, induced allosteric effects, antiapoptotic mitochondrial trans, principal component analysis, long molecular dynamics, pca revealed changes, l , demonstrates significant differences, dynamics upon deamidation, clustering analysis, bond analysis, essential dynamics, unique perspective, underlying mechanism, tumor cells, translational modifications, ptms ), previous studies, pivotal switch, performing microsecond

Relation: https://figshare.com/articles/journal_contribution/Impact_of_Deamidation_on_the_Structure_and_Function_of_Antiapoptotic_Bcl_x_sub_L_sub_/17440774

الاتاحة: https://doi.org/10.1021/acs.jcim.1c00808.s001

المؤلفون: Kentaro Haraguchi, Yasuhiro Tamba, 丹波 靖博, 原口 健太郎

المصدر: 会計プログレス / Accounting Progress. 2022, 2022(23):85

المؤلفون: Salvador, Pedro, Vos, Eva, Corral, Ines, Andrada, Diego M.

مصطلحات موضوعية: ddc:540, bond analysis, dative bonds, donor-acceptor systems, electronic structure, sodium

Relation: https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fanie.202010948&file=anie202010948-sup-0001-misc_information.pdf; hdl:20.500.11880/30700

الاتاحة: http://nbn-resolving.org/urn:nbn:de:bsz:291--ds-333649
https://doi.org/10.22028/D291-33364
https://doi.org/10.1002/anie.202010948

المؤلفون: Gianluca Ciancaleoni, Francesca Nunzi, Leonardo Belpassi

المصدر: Molecules; Volume 25; Issue 2; Pages: 300

مصطلحات موضوعية: halogen bond, bond analysis, non-covalent interactions

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: https://dx.doi.org/10.3390/molecules25020300

الاتاحة: https://doi.org/10.3390/molecules25020300

المؤلفون: Meyer, Fabio, Hupf, Emanuel, Lork, Enno, Grabowsky, Simon, Mebs, Stefan, Beckmann, Jens

مصطلحات موضوعية: Bond Analysis, Pincer Ligands, Sulfoxide, Transition metal complexes, ddc:546

وصف الملف: 8 Seiten; application/pdf

Relation: https://refubium.fu-berlin.de/handle/fub188/28626; http://dx.doi.org/10.17169/refubium-28375

الاتاحة: https://refubium.fu-berlin.de/handle/fub188/28626
https://doi.org/10.17169/refubium-28375
https://doi.org/10.1002/ejic.202000610

المؤلفون: Sheng-Yu Huang, Tin-Yu Wei, Bing-Shin Liu, Min-Han Lin, Sheng-Kuo Chiang, Sung-Fang Chen, Wang-Chou Sung

المصدر: Toxins; Volume 11; Issue 1; Pages: 52

مصطلحات موضوعية: disulfide bond analysis, folding isomer, cardiotoxin, mass spectrometry

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Animal Venoms; https://dx.doi.org/10.3390/toxins11010052

الاتاحة: https://doi.org/10.3390/toxins11010052

المؤلفون: Dahlqvist, Martin, 1982, Thore, Andreas, 1983, Rosén, Johanna, 1975

المصدر: Journal of Physics. 30(30)

مصطلحات موضوعية: Natural Sciences, Physical Sciences, Condensed Matter Physics, Naturvetenskap, Fysik, Den kondenserade materiens fysik, atomic laminate, MAX phase, chemical order, electronic structure, first-principles calculations, bond analysis

وصف الملف: electronic

URL الوصول: http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-149843
https://doi.org/10.1088/1361-648X/aacc19
http://liu.diva-portal.org/smash/get/diva2:1236454/FULLTEXT01.pdf

المؤلفون: Pandey, Anoop Kumar, Dwivedi, Apoorva, Mishra, Avinash Kumar, Tiwari, Satyendra Nath, Singh, Vijay, Vuai, Said A. H.

مصطلحات موضوعية: Tuberculosis, Cyclopentylidenepyridine-4-carbohydrazide, Lung disease, Antituberculosis drug, Carbon nanotube, Bioactive drugs, Natural bond analysis, CNT(C56H16), QTAIM, CNT56, CPPC, DFT, NBO

Relation: Pandey, A. K., Dwivedi, A., Mishra, A. K., Tiwari, S. N., Vuai, S. A., H. & Singh, V. (2023). Quantum chemical study of effect on adsorption properties of antituberculosis drug N-Cyclopentylidenepyridine-4-carbohydrazide interaction with CNT (C56H16). Journal of the Indian Chemical Society, 100(1), 1-10.; http://hdl.handle.net/20.500.12661/3966

الاتاحة: https://hdl.handle.net/20.500.12661/3966
https://doi.org/10.1016/j.jics.2022.100851

المؤلفون: Gianluca Ciancaleoni (8280951), Luca Rocchigiani (9359335)

مصطلحات موضوعية: Bonding, Coordination Chemistry (Inorg.), Supramolecular Chemistry (Inorg.), Theory - Inorganic, Transition Metal Complexes (Inorg.), Bond analysis, Weak intramolecular interactions, density functional theory, Energy Decomposition Analysis methods

Relation: https://figshare.com/articles/preprint/Quantifying_the_Orbital_Contribution_in_the_Spodium_Bond_via_Natural_Orbital_for_Chemical_Valence-Charge_Displacement_Analysis/12936230

الاتاحة: https://doi.org/10.26434/chemrxiv.12936230.v5

المؤلفون: Zhenhong Ye, Le Zhang, Taiwei Liu, Weicheng Xuan, Xiaodong He, Changhao Hou, Donglin Han, Binbin Yu, Junye Shi, Jie Kang, Jiangping Chen

مصطلحات موضوعية: Biotechnology, Biological Engineering, Genetic Engineering, Biomarkers, Biomaterials, Biomechanical Engineering, Biomedical Engineering not elsewhere classified, Synthetic Biology, Agricultural Marine Biotechnology, Bioremediation, Bioprocessing, Bioproduction and Bioproducts, Industrial Biotechnology Diagnostics (incl. Biosensors), Industrial Microbiology (incl. Biofeedstocks), Industrial Molecular Engineering of Nucleic Acids and Proteins, Industrial Biotechnology not elsewhere classified, Medical Biotechnology Diagnostics (incl. Biosensors), Medical Molecular Engineering of Nucleic Acids and Proteins, Regenerative Medicine (incl. Stem Cells and Tissue Engineering), Medical Biotechnology not elsewhere classified, nucleation analysis, biomechanics, hernia, hyperviscoelasticity, valence bond analysis

Relation: https://figshare.com/articles/dataset/DataSheet1_The_effect_of_surface_nucleation_modulation_on_the_mechanical_and_biocompatibility_of_metal-polymer_biomaterials_PDF/22566349

الاتاحة: https://doi.org/10.3389/fbioe.2023.1160351.s001
https://figshare.com/articles/dataset/DataSheet1_The_effect_of_surface_nucleation_modulation_on_the_mechanical_and_biocompatibility_of_metal-polymer_biomaterials_PDF/22566349

المؤلفون: Riccarda Wolter, Volker Stefanski, Konstanze Krueger

المصدر: Animals; Volume 8; Issue 11; Pages: 191

مصطلحات موضوعية: feral horses, mutual grooming, social bonds, social bond analysis, spatial proximity

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Equids; https://dx.doi.org/10.3390/ani8110191

الاتاحة: https://doi.org/10.3390/ani8110191

المؤلفون: Demircioglu, Zeynep, Büyükgüngör, Orhan, Kastas, Cigdem Albayrak

المساهمون: OMÜ

مصطلحات موضوعية: X-ray Diffraction Method, Natural Bond Analysis (NBO), Natural Population Analysis (NPA), Fukui Function Analysis

Relation: Acta Crystallographica A-Foundation and Advances; Konferans Öğesi - Uluslararası - Kurum Öğretim Elemanı; https://doi.org/10.1107/S2053273316095085; https://hdl.handle.net/20.500.12712/13851; 72; S330

الاتاحة: https://hdl.handle.net/20.500.12712/13851
https://doi.org/10.1107/S2053273316095085