المؤلفون: Sunwoo Kang, Taekyung Kim

المصدر: Heliyon, Vol 10, Iss 10, Pp e30926- (2024)

مصطلحات موضوعية: Density functional theory, STEOM-DLPNO-CCSD, Correlation effect, MR-TADF, Excited-state properties, Science (General), Q1-390, Social sciences (General), H1-99

وصف الملف: electronic resource

العلاقة: http://www.sciencedirect.com/science/article/pii/S2405844024069573Test; https://doaj.org/toc/2405-8440Test

الوصول الحر: https://doaj.org/article/0b80d34e883a47c09a838fd5cada88ebTest

المؤلفون: Krishnendu Khamaru, Uttam Pal, Subhankar Shee, Rabindranath Lo, Kaushik Seal, Prasanta Ghosh, Nakul Chandra Maiti, Biswadip Banerji

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Physiology, Computational Biology, Chemical Sciences not elsewhere classified, hydroperoxyl radical via, dlpno – ccsd, detailed mechanistic study, detail mechanistic study, current results described, common organic synthesis, singlet products via, even aromatized products, unique spin conversion, triplet oxygen leading, 2 , based ionic liquids, based ionic liquid, ionic liquids, ionic liquid, produce products, based catalysts, reaction mechanism, reaction coordinates, quaternary ammonium, proposed mechanism, performance alternative, partial density, oxidation processes

العلاقة: https://figshare.com/articles/journal_contribution/Metal-Free_Activation_of_Molecular_Oxygen_by_Quaternary_Ammonium-Based_Ionic_Liquid_A_Detail_Mechanistic_Study/25316393Test

الإتاحة: https://doi.org/10.1021/jacs.3c14366.s001Test
https://figshare.com/articles/journal_contribution/Metal-Free_Activation_of_Molecular_Oxygen_by_Quaternary_Ammonium-Based_Ionic_Liquid_A_Detail_Mechanistic_Study/25316393Test

المؤلفون: Hao Du, Masahiro Sato, Atsushi Komuro, Ryo Ono

مصطلحات موضوعية: Medicine, Microbiology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, dlpno – ccsd, tzvp theory level, resulting rate constants, predicted rate constants, ζ basis set, study also demonstrated, obtaining theoretical values, computational resources required, abstraction reaction probabilities, rate constants, reaction probabilities, computational resources, theoretical prediction, state theory, experimental values, principles calculations, performed based, oh radicals, method used, large amount, hybrid functionals, high accuracy, error factors, could reproduce

العلاقة: https://figshare.com/articles/journal_contribution/Theoretical_Prediction_of_the_Reaction_Probabilities_of_H_O_and_OH_Radicals_on_the_Polypropylene_Surface/25144023Test

الإتاحة: https://doi.org/10.1021/acs.jpca.3c07531.s001Test
https://figshare.com/articles/journal_contribution/Theoretical_Prediction_of_the_Reaction_Probabilities_of_H_O_and_OH_Radicals_on_the_Polypropylene_Surface/25144023Test

المؤلفون: Jaworski, Aleksander, Piątek, Jędrzej, Mereacre, Liuda, Braun, Cordula, Slabon, Adam

المصدر: Zeitschrift für Naturforschung. B, A journal of chemical sciences. 76(10-12):745-750

مصطلحات موضوعية: DLPNO-CCSD, DSD-PBEP86, N-14 MAS NMR, SnCN2, Sn-119 MAS NMR

وصف الملف: print

الوصول الحر: https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-200765Test
https://doi.org/10.1515/znb-2021-0122Test

المؤلفون: Ma, Zili, Lu, Can, Chen, Jianhong, Rokicińska, Anna, Kuśtrowski, Piotr, Coridan, Robert, Dronskowski, Richard, Slabon, Adam, Jaworski, Aleksander

المصدر: Zeitschrift für Naturforschung. B, A journal of chemical sciences. 76(5):275-280

مصطلحات موضوعية: DLPNO-CCSD, lanthanides, N-14 MAS NMR, paramagnetic NMR, perovskites

وصف الملف: print

الوصول الحر: https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-195670Test
https://doi.org/10.1515/znb-2021-0031Test

المؤلفون: Nuno M. S. Almeida, Semiha Kevser Bali, Deepak James, Cong Wang, Angela K. Wilson

مصطلحات موضوعية: Biophysics, Biochemistry, Microbiology, Cell Biology, Molecular Biology, Pharmacology, Cancer, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, significant health conditions, many drug targets, global structural effects, gene expression regulation, fundamental building blocks, dlpno – ccsd, density functional theory, activator receptor γ, binding free energies, replacing smaller pfas, nuclear receptors act, carnitine shows promise, different binding pockets, dna binding domain, investigated pockets, pfas binding, vivo <, unique properties, transcription factors, residue decomposition, remediation strategy

العلاقة: https://figshare.com/articles/journal_contribution/Binding_of_Per-_and_Polyfluoroalkyl_Substances_PFAS_to_the_PPAR_RXR_DNA_Complex/24604330Test

الإتاحة: https://doi.org/10.1021/acs.jcim.3c01384.s001Test
https://figshare.com/articles/journal_contribution/Binding_of_Per-_and_Polyfluoroalkyl_Substances_PFAS_to_the_PPAR_RXR_DNA_Complex/24604330Test

المؤلفون: Sanyam, Rudranarayan Khatua, Anirban Mondal

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, theory comput .<, remarkable electroluminescent efficiency, narrow fwhm values, narrow emission spectra, manageable computational costs, establish computational methodologies, emitting diodes due, earlier reported scs, dlpno – ccsd, costly laboratory synthesis, lying excited states, experimental measurements across, chemically diverse mr, 2022 ,, st , 1 , excited state energies, effective computational approaches, excited states, experimental measurements, e <, effective approach, >< sub

العلاقة: https://figshare.com/articles/journal_contribution/Cost-Effective_Approach_for_Modeling_of_Multiresonant_Thermally_Activated_Delayed_Fluorescence_Emitters/24813950Test

الإتاحة: https://doi.org/10.1021/acs.jctc.3c01147.s001Test
https://figshare.com/articles/journal_contribution/Cost-Effective_Approach_for_Modeling_of_Multiresonant_Thermally_Activated_Delayed_Fluorescence_Emitters/24813950Test

المؤلفون: Dominique A. Wappett, Lars Goerigk

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Mental Health, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, test two levels, complete pno space, cluster singles doubles, 7057 – 7074, different reference levels, benchmarking dft methods, dlpno – ccsd, updated reference values, calculating reference values, standard tightpno settings, small additional cost, particularly recommend cps, even greater accuracy, benchmarking reaction energies, entire enzymes22 set, reference values, standard tightpno, benchmarking outcomes, canonical ccsd, benchmark values, small set, relative rankings, regularly used, recent work

العلاقة: https://figshare.com/articles/journal_contribution/Exploring_CPS-Extrapolated_DLPNO_CCSD_T_sub_1_sub_Reference_Values_for_Benchmarking_DFT_Methods_on_Enzymatically_Catalyzed_Reactions/24884123Test

الإتاحة: https://doi.org/10.1021/acs.jpca.3c05086.s001Test
https://figshare.com/articles/journal_contribution/Exploring_CPS-Extrapolated_DLPNO_CCSD_T_sub_1_sub_Reference_Values_for_Benchmarking_DFT_Methods_on_Enzymatically_Catalyzed_Reactions/24884123Test

المؤلفون: А. В. Кульша, О. А. Ивашкевич, A. V. Kulsha, O. A. Ivashkevich

المصدر: Doklady of the National Academy of Sciences of Belarus; Том 67, № 5 (2023); 380-387 ; Доклады Национальной академии наук Беларуси; Том 67, № 5 (2023); 380-387 ; 2524-2431 ; 1561-8323 ; 10.29235/1561-8323-2023-67-5

مصطلحات موضوعية: константы ионизации, квантовохимические расчеты, DLPNO-CCSD(T), растворители, quantum-chemical calculations, solvents, ionization constants

وصف الملف: application/pdf

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الإتاحة: https://doi.org/10.29235/1561-8323-2023-67-5-380-387Test
https://doi.org/10.29235/1561-8323-2023-67-5Test
https://doi.org/10.1002/chem.202003580Test
https://doi.org/10.1002/jlac.199619960705Test
https://doi.org/10.1021/cr00022a012Test
https://doi.org/10.1002/ejoc.201900956Test
https://doi.org/10.1002/ejoc.201700749Test
https://doi.org/10.1021/acsomega.7b01895Test
https://doi.org/10.1039/b814812kTest
https://doi.org/10.1002/nadc.19900381005Test

المؤلفون: Elena A. Buvaylo, Oksana V. Nesterova, Evgeny A. Goreshnik, Hanna V. Vyshniakova, Svitlana R. Petrusenko, Dmytro S. Nesterov

المصدر: Molecules, Vol 27, Iss 23, p 8233 (2022)

مصطلحات موضوعية: coordination compounds of Schiff base ligands, copper complexes, cobalt complexes, cadmium complexes, DFT and DLPNO-CCSD(T) calculations, QTAIM analysis of electron density, Organic chemistry, QD241-441

وصف الملف: electronic resource

العلاقة: https://www.mdpi.com/1420-3049/27/23/8233Test; https://doaj.org/toc/1420-3049Test

الوصول الحر: https://doaj.org/article/b8387c7f6ff54ebd8586a44c648fcbe7Test