المؤلفون: Haochen Chen, Tao Liang, Kai Tan, Anan Wu, Xin Lu

المصدر: Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-10 (2024)

مصطلحات موضوعية: NMR chemical shifts, Machine learning, Graph transformer, Transformer, Graph neural network, Molecular complexity, Information technology, T58.5-58.64, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/1758-2946

URL الوصول: https://doaj.org/article/0389006418c5420bad1e3ca8669eecaf

المؤلفون: Sanjay Mehra, Kuldeep Singh, Arvind Kumar

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Pharmacology, Biotechnology, Ecology, Developmental Biology, Space Science, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, uv – vis, surface tension measurements, nmr chemical shifts, lut ][ aot, isothermal titration calorimetry, confined il domains, characterized using pxrd, pseudoternary phase diagrams, ambient conditions microemulsions, biobased ionic liquid, ionic liquid, nonpolar phase, based microemulsions, visual observations, suggest aggregation, state production, precise control, polar components, fluorescence spectroscopy

Relation: https://figshare.com/articles/journal_contribution/Ionic_Liquid-Based_Microemulsions_Efficient_Nanoreactors_for_Synthesis_of_Core_Shell_Nanoparticles_under_Ambient_Conditions/25078113

الاتاحة: https://doi.org/10.1021/acsanm.3c04864.s001
https://figshare.com/articles/journal_contribution/Ionic_Liquid-Based_Microemulsions_Efficient_Nanoreactors_for_Synthesis_of_Core_Shell_Nanoparticles_under_Ambient_Conditions/25078113

المؤلفون: Maleen Middendorf, Monika Schönhoff

مصطلحات موضوعية: Biophysics, Biochemistry, Microbiology, Physiology, Pharmacology, Biotechnology, Ecology, Hematology, Infectious Diseases, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, local solvation structures, latter techniques elucidate, pulsed field gradient, negative drift direction, charge transport properties, charge transport mechanisms, nmr chemical shifts, either trifluoroacetic acid, study sheds light, excess acid within, anion – acid, vehicular transport, transport measurements, rapid drift, electric field, nmr diffusion, electrophoretic nmr, trifluoromethanesulfonic acid

Relation: https://figshare.com/articles/journal_contribution/Nonstoichiometric_Protic_Ionic_Liquids_The_Role_of_Excess_Acid_in_Charge_Transport_Mechanisms/25412399

الاتاحة: https://doi.org/10.1021/acs.jpcb.3c08156.s001

المؤلفون: Jie Li, Jiashu Liang, Zhe Wang, Aleksandra L. Ptaszek, Xiao Liu, Brad Ganoe, Martin Head-Gordon, Teresa Head-Gordon

مصطلحات موضوعية: Biophysics, Biochemistry, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, standard coupled cluster, signaling potential unreliability, perturbative triple excitations, original training set, nmr chemical shifts, molecular environment using, level composite theory, inexpensive quantum mechanics, complex natural products, complete basis set, chemical shifts using, chemical shift assignments, chemical shift prediction, ns372 data set, novel feature representation, small organic molecules, highly accurate prediction, subtle diastereomers based, highest accuracy compared, chemical shift predictions, including unseen molecules, accurate prediction, unseen data, novel approach, molecules outside

Relation: https://figshare.com/articles/journal_contribution/Highly_Accurate_Prediction_of_NMR_Chemical_Shifts_from_Low-Level_Quantum_Mechanics_Calculations_Using_Machine_Learning/25194080

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01256.s001

المؤلفون: Nick Rigel, Da-Wei Li, Rafael Brüschweiler

مصطلحات موضوعية: Biophysics, Biochemistry, Pharmacology, Biotechnology, Sociology, Inorganic Chemistry, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, web server tool, metabolites within seconds, human metabolome database, high computational cost, g ., metabolites, quantum chemical methods, empirical prediction strategy, nuclear magnetic resonance, experimental chemical shifts, c chemical shifts, 20 compounds taken, chemical shift prediction, nmr motif information, 13 , 1 , elucidating chemical structures, nmr chemical shifts, improved prediction accuracy, chemical shifts, chemical structures

Relation: https://figshare.com/articles/journal_contribution/COLMARppm_A_Web_Server_Tool_for_the_Accurate_and_Rapid_Prediction_of_sup_1_sup_H_and_sup_13_sup_C_NMR_Chemical_Shifts_of_Organic_Molecules_and_Metabolites/24919080

الاتاحة: https://doi.org/10.1021/acs.analchem.3c03677.s001
https://figshare.com/articles/journal_contribution/COLMARppm_A_Web_Server_Tool_for_the_Accurate_and_Rapid_Prediction_of_sup_1_sup_H_and_sup_13_sup_C_NMR_Chemical_Shifts_of_Organic_Molecules_and_Metabolites/24919080

المؤلفون: Sruthy K. Chandy (14001805), Krishnan Raghavachari (1273626)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Pharmacology, Biotechnology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, three nucleic acids, single water molecule, side chain mutations, seven nucleic acids, protein data bank, mean absolute deviation, large nucleic acids, experimental chemical shifts, nucleic acids using, 13 , 1 , system size ), phase nmr studies, nmr chemical shifts, b atoms ), lowest energy structure, dimer , 2 – 0, layer mim method, implicit solvation effects, 7nbk ), size ranging, implicit solvation

Relation: https://figshare.com/articles/journal_contribution/Accurate_and_Cost-Effective_NMR_Chemical_Shift_Predictions_for_Nucleic_Acids_Using_a_Molecules-in-Molecules_Fragmentation-Based_Method/21866095

الاتاحة: https://doi.org/10.1021/acs.jctc.2c00967.s001

المؤلفون: Prof. Dr. Martin Kaupp, Caspar J. Schattenberg, Dr. Robert Müller, Marc Reimann

المصدر: ChemistryOpen, Vol 11, Iss 12, Pp n/a-n/a (2022)

مصطلحات موضوعية: NMR chemical shifts, solvation effects, hydrogen bonding, density functional theory, solvation free energy, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2191-1363

URL الوصول: https://doaj.org/article/606d2fec71804ed583d6eb2c0c00430c

المؤلفون: Freitas, Maria C. R., Campos, Vinicius R., Resende, Jackson A. L. C., Silva, Marcos M. P. da, Ferreira, Vitor F., Cunha, Anna Claudia, Carneiro, José W. M., Lage, Mateus R., Souza, Leonardo A. de, Silva, Haroldo C., Almeida, Wagner B. de

المصدر: Journal of the Brazilian Chemical Society. May 2020 31(5)

مصطلحات موضوعية: crystal structure, triazoles, conformers, Hirshfeld surface, DFT calculations, 1H NMR chemical shifts

وصف الملف: text/html

URL الوصول: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532020000500867

المؤلفون: Abraham, M.H., Abraham, R.J., Aghamohammadi, Amin, Afarinkia, Kamyar, Liu, Xiangli

مصطلحات موضوعية: Intramolecular hydrogen bonding, Hydrogen bond acidity, Water-solvent partition coefficients, Linear free energy relationship, 1H NMR chemical shifts

الاتاحة: http://hdl.handle.net/10454/17969

المؤلفون: Vivek S. Bharadwaj, Luke P. Westawker, Michael F. Crowley

المصدر: Frontiers in Molecular Biosciences, Vol 8 (2022)

مصطلحات موضوعية: Quantum chemistry, Apiose, Borate, NMR chemical shifts, 1H and 13C, Gauge invariance approach, Biology (General), QH301-705.5

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fmolb.2021.756219/full; https://doaj.org/toc/2296-889X

URL الوصول: https://doaj.org/article/da027027476441459051c6c3c3519063

المؤلفون: Irina L. Rusakova

المصدر: Magnetochemistry; Volume 8; Issue 5; Pages: 50

مصطلحات موضوعية: NMR, NMR spin–spin coupling constants, NMR chemical shifts, NMR spectra modeling, NMR quantum chemical methods

وصف الملف: application/pdf

Relation: Magnetic Resonances; https://dx.doi.org/10.3390/magnetochemistry8050050

الاتاحة: https://doi.org/10.3390/magnetochemistry8050050

المؤلفون: Svetlana A. Kondrashova, Fedor M. Polyancev, Shamil K. Latypov

المصدر: Molecules; Volume 27; Issue 9; Pages: 2668

مصطلحات موضوعية: DFT calculations, NMR chemical shifts, palladium complexes, phosphorus

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: https://dx.doi.org/10.3390/molecules27092668

الاتاحة: https://doi.org/10.3390/molecules27092668

المؤلفون: Nataša Perin, Darko Babić, Petar Kassal, Ana Čikoš, Marijana Hranjec, Robert Vianello

المصدر: Chemosensors; Volume 10; Issue 1; Pages: 21

مصطلحات موضوعية: benzo[ b ]thieno[2,3- b ]pyrido[1,2- a ]benzimidazoles, DFT calculations, TD-DFT calculations, pH sensitivity, acid-base chemistry, NMR chemical shifts

وصف الملف: application/pdf

Relation: Optical Chemical Sensors; https://dx.doi.org/10.3390/chemosensors10010021

الاتاحة: https://doi.org/10.3390/chemosensors10010021

المؤلفون: Kaupp, Martin, Schattenberg, Caspar Jonas, Müller, Robert, Reimann, Marc

مصطلحات موضوعية: 540 Chemie und zugeordnete Wissenschaften, NMR chemical shifts, solvation effects, hydrogen bonding, density functional theory, solvation free energy

وصف الملف: application/pdf

Relation: https://depositonce.tu-berlin.de/handle/11303/17911; https://doi.org/10.14279/depositonce-16700

الاتاحة: https://depositonce.tu-berlin.de/handle/11303/17911
https://doi.org/10.14279/depositonce-16700

المؤلفون: Fraga, Keith Jeffrey

مصطلحات موضوعية: Bioinformatics, Information technology, Computational chemistry, databases, deep neural networks, gene splicing, machine learning, NMR, NMR chemical shifts

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/199129x7

المؤلفون: M. Imex Aguirre-Cardenas, Dane H. Geddes-Buehre, Karin A. Crowhurst

المصدر: Biochemistry and Biophysics Reports, Vol 27, Iss , Pp 101064- (2021)

مصطلحات موضوعية: Acid-stress protein, Chaperone protein, Protein unfolding, Disulfide bond, NMR chemical shifts, Aggregation assay, Biology (General), QH301-705.5, Biochemistry, QD415-436

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2405580821001588; https://doaj.org/toc/2405-5808

URL الوصول: https://doaj.org/article/dd07077f2b15483f87dd977796d364c3

المؤلفون: Koziel, Alexandra C., Bortoli, Marco, Tremblay, Matthew, Zhao, Yilun, Orian, Laura, Yang, Zhongyue J., Schley, Nathan D., Macdonald, Janet E.

المساهمون: Koziel, Alexandra C., Bortoli, Marco, Tremblay, Matthew, Zhao, Yilun, Orian, Laura, Yang, Zhongyue J., Schley, Nathan D., Macdonald, Janet E.

مصطلحات موضوعية: Barrier heights, Density-functional theory calculations, Dipole moments, Diselenides, NMR chemical shifts, Selenols, Temperature dependence, Thermal shift

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:001248693900001; volume:63; issue:26; firstpage:12063; lastpage:12072; numberofpages:10; journal:INORGANIC CHEMISTRY; https://hdl.handle.net/11577/3517002; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85196429322

الاتاحة: https://hdl.handle.net/11577/3517002
https://doi.org/10.1021/acs.inorgchem.4c01025
https://pubs.acs.org/doi/pdf/10.1021/acs.inorgchem.4c01025

المؤلفون: Sahakyan, Aleksandr B.

المساهمون: Vendruscolo, Michele

مصطلحات موضوعية: 540, Biomolecular structure and dynamics, NMR chemical shifts, Structural biology, Structural chemistry, NMR spectroscopy, Proteins, Nucleic acids, Molecular dynamics

URL الوصول: https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.556237

المؤلفون: Keyao Li (5503166), Pengju Wang (5019086), Lingli Tang (436791), Ruili Shi (3926549), Yan Su (342071), Jijun Zhao (107249)

مصطلحات موضوعية: Biophysics, Biochemistry, Physiology, Evolutionary Biology, Ecology, Inorganic Chemistry, Space Science, Chemical Sciences not elsewhere classified, NMR Chemical Shift, 13 C NMR chemical shifts, Dispersion-Corrected Density Functi., DFT-D, NMR chemical shifts, hydrate nucleation, H 2 O, encapsulated methane molecules, monocage clusters CH 4, 5 12 cages, water-cage clusters, Machine Learning Clathrate hydrates, backup energy sources

Relation: https://figshare.com/articles/journal_contribution/Stability_and_NMR_Chemical_Shift_of_Amorphous_Precursors_of_Methane_Hydrate_Insights_from_Dispersion-Corrected_Density_Functional_Theory_Calculations_Combined_with_Machine_Learning/13490828

الاتاحة: https://doi.org/10.1021/acs.jpcb.0c09162.s001

المؤلفون: Quarti, Claudio, Furet, Eric, Katan, Claudine

المساهمون: S817 - Chimie des matériaux nouveaux, Research Institute for Materials Science and Engineering, Research Institute for Complex Systems

المصدر: Helvetica Chimica Acta, 104 (5) (2021-05)

مصطلحات موضوعية: halide perovskites, NMR spectroscopy, periodic DFT calculations, structure elucidation, Accurate prediction, Dynamic property, NMR chemical shifts, Periodic density functional theory, Solid-state NMR spectroscopy, Structural feature, Tandem solar cells, Catalysis, Biochemistry, Drug Discovery, Physical and Theoretical Chemistry, Organic Chemistry, Inorganic Chemistry, Physical, chemical, mathematical & earth Sciences, Chemistry, Physique, chimie, mathématiques & sciences de la terre

Relation: urn:issn:0018-019X; urn:issn:1522-2675; https://orbi.umons.ac.be/handle/20.500.12907/43845; info:hdl:20.500.12907/43845

الاتاحة: https://orbi.umons.ac.be/handle/20.500.12907/43845
https://hdl.handle.net/20.500.12907/43845
https://orbi.umons.ac.be/bitstream/20.500.12907/43845/1/quarti-NMR-hevletica2021.pdf
https://doi.org/10.1002/hlca.202000231