المؤلفون: Dongbo Zhao, Yilin Zhao, Enhua Xu, Wenqi Liu, Paul W. Ayers, Shubin Liu, Dahua Chen

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Genetics, Pharmacology, Biotechnology, Infectious Diseases, Plant Biology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, thus electron density, small embedded subsystems, scaling generalized energy, robust theoretical tool, reasonably good accuracy, computationally intensive coupled, nmr shielding constant, dl model rather, molecular response properties, nmr chemical shieldings, simultaneously predicting polarizabilities, low computational cost, corresponding quantities calculated, linear combination equation, based deep learning, aggregates simultaneous prediction, dl ­( ita, total molecular polarizability

Relation: https://figshare.com/articles/journal_contribution/Fragment-Based_Deep_Learning_for_Simultaneous_Prediction_of_Polarizabilities_and_NMR_Shieldings_of_Macromolecules_and_Their_Aggregates/25343299

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01415.s001
https://figshare.com/articles/journal_contribution/Fragment-Based_Deep_Learning_for_Simultaneous_Prediction_of_Polarizabilities_and_NMR_Shieldings_of_Macromolecules_and_Their_Aggregates/25343299

المؤلفون: Irina L. Rusakova, Yuriy Yu. Rusakov

المصدر: International Journal of Molecular Sciences; Volume 24; Issue 7; Pages: 6231

مصطلحات موضوعية: relativistic correction, HALA effect, HAHA effect, basis set, NMR shielding constant, NMR chemical shift

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Physical Chemistry and Chemical Physics; https://dx.doi.org/10.3390/ijms24076231

الاتاحة: https://doi.org/10.3390/ijms24076231

المؤلفون: Irina L. Rusakova, Yuriy Yu. Rusakov

المصدر: Magnetochemistry; Volume 9; Issue 1; Pages: 24

مصطلحات موضوعية: NMR, relativistic effects, spin–orbit coupling, NMR chemical shift, NMR shielding constant, heavy atom on light atom effect, spin–orbit HALA effect, SO-HALA, scalar-HALA, heavy p-elements

وصف الملف: application/pdf

Relation: Magnetic Resonances; https://dx.doi.org/10.3390/magnetochemistry9010024

الاتاحة: https://doi.org/10.3390/magnetochemistry9010024

المؤلفون: Svetlana A. Kondrashova (10866209), Fedor M. Polyancev (8694951), Yulia S. Ganushevich (5507891), Shamil K. Latypov (1676068)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Biotechnology, Chemical Sciences not elsewhere classified, N-heterocyclic carbenes, 13 C NMR spectra, DFT Approach, NMR shifts, carbon atoms, 6.4 ppm, NMR shielding, gradient approximation, functionals show limits, diamagnetic Ni complexes, Ni complexes, GGA, 13 C NMR Shifts, high-spin states, NHC, RMSE, root-mean-square error

Relation: https://figshare.com/articles/journal_contribution/DFT_Approach_for_Predicting_sup_13_sup_C_NMR_Shifts_of_Atoms_Directly_Coordinated_to_Nickel/14666261

الاتاحة: https://doi.org/10.1021/acs.organomet.1c00074.s001

المؤلفون: Jordan Lapp (10917607), Steve Scheiner (1448626)

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Neuroscience, Biotechnology, Evolutionary Biology, Cancer, Mental Health, Infectious Diseases, Chemical Sciences not elsewhere classified, σ- hole depth, Conjugated alkene, NMR shielding, halogen bond, para positions, Lewis acid molecule, electron-withdrawing substituent, quantum calculations, electron-withdrawing F, EWS, phenyl ring, NH 3, cyano group, CI, Halogen Bond Strength, alkyne chains, Proximity Effects, X atom, strength, XB properties

Relation: https://figshare.com/articles/journal_contribution/Proximity_Effects_of_Substituents_on_Halogen_Bond_Strength/14725159

الاتاحة: https://doi.org/10.1021/acs.jpca.1c03817.s001

المؤلفون: Autschbach, Jochen, author

المصدر: Quantum Theory for Chemical Applications : From Basic Concepts to Advanced Topics, 2020, ill.

الاتاحة: https://doi.org/10.1093/oso/9780190920807.003.0022

المؤلفون: Schattenberg, Caspar Jonas

المساهمون: Kaupp, Martin

مصطلحات موضوعية: cartesian coordinates, NMR shielding/shift, NS372, TM70, benchmark setup

Time: 500

وصف الملف: application/zip

Relation: https://doi.org/10.1021/acs.jctc.1c00919; https://doi.org/10.1021/acs.jctc.1c00964; https://depositonce.tu-berlin.de/handle/11303/21276; https://doi.org/10.14279/depositonce-20076

الاتاحة: https://depositonce.tu-berlin.de/handle/11303/21276
https://doi.org/10.14279/depositonce-20076

المؤلفون: Halbert, Loïc, Olejniczak, Małgorzata, Vallet, Valérie, Severo Pereira Gomes, André

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), Centre of New Technologies, University of Warsaw (UW), Polish National Science Centre (2016/23/D/ST4/03217), CPER CLIMIBIO (European Regional Development Fund, Hauts de France council, French Ministry of Higher Education and Research), CNRS Institute of Physics (INP) via the PICS program (grant 6386), French national supercomputing facilities (DARI A0030801859, A0050801859)., ANR-11-LABX-0005,Cappa,Physiques et Chimie de l'Environnement Atmosphérique(2011), ANR-16-IDEX-0004,ULNE,ULNE(2016)

المصدر: ISSN: 0020-7608.

مصطلحات موضوعية: molybdate, shielding density, relativistic effects, solvation, NMR shielding, quantum embedding, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]

Relation: info:eu-repo/semantics/altIdentifier/arxiv/1912.06192; hal-02413336; https://hal.science/hal-02413336; https://hal.science/hal-02413336/document; https://hal.science/hal-02413336/file/1912.06192%281%29.pdf; ARXIV: 1912.06192

الاتاحة: https://hal.science/hal-02413336
https://hal.science/hal-02413336/document
https://hal.science/hal-02413336/file/1912.06192%281%29.pdf
https://doi.org/10.1002/qua.26207

المؤلفون: Leonardo Bruno Assis Oliveira, Tertius L. Fonseca, Benedito J. C. Cabral

المصدر: Molecules; Volume 25; Issue 16; Pages: 3616

مصطلحات موضوعية: eumelanin, photoprotective pigments, 15 N NMR shielding constants, solvent effects, π stacking, NMR

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Photochemistry; https://dx.doi.org/10.3390/molecules25163616

الاتاحة: https://doi.org/10.3390/molecules25163616

المؤلفون: Michalczyk, Mariusz, Zierkiewicz, Wiktor, Wysokiński, Rafał, Scheiner, Steve

المساهمون: M D P I AG

المصدر: Chemistry and Biochemistry Faculty Publications

مصطلحات موضوعية: stretching frequency, NMR shielding, atomic charge, NBO, energy decomposition, Biochemistry, Chemistry

وصف الملف: application/pdf

Relation: https://digitalcommons.usu.edu/chem_facpub/841; https://digitalcommons.usu.edu/context/chem_facpub/article/1839/viewcontent/CHEMfacpub2019MichalczykZierkiewiczWysokinski_TheoreticalStudiesIR.pdf

الاتاحة: https://digitalcommons.usu.edu/chem_facpub/841
https://doi.org/10.3390/molecules24183329
https://digitalcommons.usu.edu/context/chem_facpub/article/1839/viewcontent/CHEMfacpub2019MichalczykZierkiewiczWysokinski_TheoreticalStudiesIR.pdf

المؤلفون: Anneke Dittmer, Dimitrios Maganas, Alexander A. Auer, Georgi L. Stoychev, Frank Neese

المصدر: Journal of Chemical Theory and Computation

مصطلحات موضوعية: Work (thermodynamics), Materials science, 010304 chemical physics, Chemical shift, Computation, Nuclear Theory, 01 natural sciences, Molecular physics, Article, Computer Science Applications, 0103 physical sciences, Physics::Atomic and Molecular Clusters, Cluster (physics), Nmr shielding, Density functional theory, Physics::Chemical Physics, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e706c904b28c8dd6243dc376f9f02b5f
http://europepmc.org/articles/PMC7659039

المؤلفون: Karim Zare, Elham Tazikeh-Lemeski, Marzieh Shekarkhand, Majid Monajjemi, Masoumeh Sayadian

المصدر: Nexo Revista Científica. 33:109-120

مصطلحات موضوعية: Physics, Nmr shielding, Aromaticity, Large distance, Humanities

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::b7484b9d0ab617ea682c010f5ed2adcd
https://doi.org/10.5377/nexo.v33i01.10051

المؤلفون: M. Monajjemi, M. Heshmat, H. Aghaei, R. Ahmadi, K. Zare

المصدر: Bulletin of the Chemical Society of Ethiopia, Vol 21, Iss 1, Pp 111-116 (2007)

مصطلحات موضوعية: Solvent effect, 14N NMR shielding, Solvent-induced shielding, Polarizable continuum model, Amino acids, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.ajol.info/index.php/bcse/article/view/61387; https://doaj.org/toc/1011-3924; https://doaj.org/toc/1726-801X

URL الوصول: https://doaj.org/article/5af15590b4474b859530db13ce3f0412

المؤلفون: Athanassios C. Tsipis

المصدر: New Journal of Chemistry. 44:7976-7986

مصطلحات موضوعية: Crystallography, Planar, Chemistry, Ligand, Trans effect, Isotropy, Materials Chemistry, Nmr shielding, General Chemistry, Catalysis, Square (algebra)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::11253fbfad43dfb173ccf0c9d9c3abf0
https://doi.org/10.1039/d0nj01336f

المؤلفون: M. Bashi, H. A. Rahnamaye Aliabad

المصدر: Magnetic Resonance in Chemistry. 58:223-231

مصطلحات موضوعية: Coupling, Thallium halides, 010405 organic chemistry, Chemistry, Yukawa potential, General Chemistry, 010402 general chemistry, 01 natural sciences, Molecular physics, Spectral line, 0104 chemical sciences, Hybrid functional, chemistry.chemical_compound, Electromagnetic shielding, Nmr shielding, Valence band, General Materials Science

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::8e0813735c44b2604620eb003b880a95
https://doi.org/10.1002/mrc.4970

المؤلفون: Irina V. Mirzaeva, Svetlana G. Kozlova

المصدر: Journal of Structural Chemistry. 60:1750-1756

مصطلحات موضوعية: Solid-state physics, Chemistry, Chemical shift, 010402 general chemistry, 010403 inorganic & nuclear chemistry, 01 natural sciences, 0104 chemical sciences, Inorganic Chemistry, Crystallography, Atomic orbital, Chemical bond, Halogen, Materials Chemistry, Nmr shielding, Physical and Theoretical Chemistry, Electronic systems, Lone pair

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::7548a23f87db719f196c863aed00454c
https://doi.org/10.1134/s0022476619110076

المؤلفون: Daniel F. E. Bajac, Gustavo A. Aucar, I. Agustín Aucar

المصدر: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

مصطلحات موضوعية: Physics, Electronic correlation, M-V MODEL, Sigma, Linear molecular geometry, purl.org/becyt/ford/1.3 [https], ABSOLUTE SCALES OF NMR SHIELDING, purl.org/becyt/ford/1 [https], Paramagnetism, NUCLEAR SPIN-ROTATION, Moment (physics), Molecule, Density functional theory, Atomic physics, Rotation (mathematics)

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::17f129e3b4b36b32f4b984fd91f4577f
https://link.aps.org/doi/10.1103/PhysRevA.104.012805

المؤلفون: Andrej Antušek, Małgorzata Olejniczak, Michał Jaszuński

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Materials science, FOS: Physical sciences, Molecular physics, Solvent, Transition metal, Physics - Chemical Physics, Electromagnetic shielding, Nmr shielding, Molecule, Embedding, Density functional theory, Solvent effects, Physics::Chemical Physics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::140b61b820974aa7b8661851506d69ca
http://arxiv.org/abs/2106.00763

المؤلفون: Halbert, Loïc, Olejniczak, Małgorzata, Vallet, Valérie, Severo Pereira Gomes, André

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), Centre of New Technologies, University of Warsaw (UW), Polish National Science Centre (2016/23/D/ST4/03217), CPER CLIMIBIO (European Regional Development Fund, Hauts de France council, French Ministry of Higher Education and Research), CNRS Institute of Physics (INP) via the PICS program (grant 6386), French national supercomputing facilities (DARI A0030801859, A0050801859)., ANR-11-LABX-0005,Cappa,Physiques et Chimie de l'Environnement Atmosphérique(2011), ANR-16-IDEX-0004,ULNE,ULNE(2016)

المصدر: International Journal of Quantum Chemistry
International Journal of Quantum Chemistry, 2020, pp.e26207. ⟨10.1002/qua.26207⟩
International Journal of Quantum Chemistry, Wiley, 2020, pp.e26207. ⟨10.1002/qua.26207⟩

مصطلحات موضوعية: molybdate, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Physics - Chemical Physics, quantum embedding, shielding density, NMR shielding, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], solvation, relativistic effects

URL الوصول: https://explore.openaire.eu/search/publication?articleId=arXiv_dedup_::d152564ac8652b0827346fe59ba424c3
https://hal.science/hal-02413336/document

المؤلفون: Desmond MacLeod Carey, Alvaro Muñoz-Castro, P.L. Rodríguez-Kessler

المصدر: International Journal of Quantum Chemistry. 121

مصطلحات موضوعية: chemistry.chemical_compound, Materials science, Fullerene, chemistry, Non covalent, Nmr shielding, Physical and Theoretical Chemistry, Condensed Matter Physics, Photochemistry, Porphyrin, Atomic and Molecular Physics, and Optics, Encapsulation (networking)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::a36e195551ef6fec6d2d6b8604b8f216
https://doi.org/10.1002/qua.26500