المؤلفون: M. Saeed Mirzaei, Curt Wentrup

مصطلحات موضوعية: Biophysics, Microbiology, Genetics, Molecular Biology, Pharmacology, Evolutionary Biology, Ecology, Immunology, Marine Biology, Science Policy, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, type ring contraction, two alternate mechanisms, mechanism toward 2, azafluorenes obtained experimentally, 29 , thermal rearrangements, tetrazoles leads, results reveal, pyrazole moiety, nitrogen elimination, nitrile imines, mol lower, mechanistic rationale, initial tautomerization, homoquinolinic anhydride, energetically feasible, employed m062x

Relation: https://figshare.com/articles/journal_contribution/Formation_of_Aza_fulvenallene_Cyanocyclopentadiene_and_Aza_fluorenes_in_the_Thermal_Rearrangements_of_Indazoles_Azaindazoles_and_Homoquinolinic_Anhydride/24794682

الاتاحة: https://doi.org/10.1021/acs.joc.3c02289.s001
https://figshare.com/articles/journal_contribution/Formation_of_Aza_fulvenallene_Cyanocyclopentadiene_and_Aza_fluorenes_in_the_Thermal_Rearrangements_of_Indazoles_Azaindazoles_and_Homoquinolinic_Anhydride/24794682

المؤلفون: Morad M. El-Hendawy (14321867), Ibtesam M. Desoky (14321870), Mahmoud M. A. Mohamed (3704503), Henry J. Curran (1267797)

مصطلحات موضوعية: Biophysics, Biochemistry, Microbiology, Physiology, Inorganic Chemistry, Chemical Sciences not elsewhere classified, quantum chemistry model, noncovalent interactions reflect, lower energy barriers, determining step depends, current project aims, commercially organic compounds, small chemical structures, tzvp // m062x, carbon dioxide fixation, 2 , carbon dioxide, transforming co, reaction mechanism, propylene oxide, nucleophilic motifs, mild conditions, liquid phases, kinetic behavior, inspired organocatalysts, hydrogen bonding, findings indicated, cyclic carbonates, coupling reaction, cooperative acidic

Relation: https://figshare.com/articles/journal_contribution/Pyridinium-Inspired_Organocatalysts_for_Carbon_Dioxide_Fixation_A_Density_Functional_Theory_Inspection/21807044

الاتاحة: https://doi.org/10.1021/acs.jpca.2c05931.s001

المؤلفون: Andrey Andreevich Buglak, Vladimir Alexandrovich Pomogaev, A. I. Kononov

المصدر: Компьютерные исследования и моделирование, Vol 11, Iss 2, Pp 275-286 (2019)

مصطلحات موضوعية: silver nanoclusters, silver-thiolate complexes, MP2, CC2, TDDFT, CAM-B3LYP, M062X, Applied mathematics. Quantitative methods, T57-57.97, Mathematics, QA1-939

وصف الملف: electronic resource

Relation: http://crm.ics.org.ru/uploads/crmissues/crm_2019_2/2019_02_07.pdf; https://doaj.org/toc/2076-7633; https://doaj.org/toc/2077-6853

URL الوصول: https://doaj.org/article/3eb333d352dc49678f84e252f9124b1a

المؤلفون: Đurović Igor B., Marković Svetlana D., Marković Zoran S.

المصدر: Hemijska Industrija, Vol 69, Iss 5, Pp 485-492 (2015)

مصطلحات موضوعية: Kolbe-Schmitt reaction, M062X functional, reaction mechanism, hydroxy naphthoic acids, Chemical technology, TP1-1185

وصف الملف: electronic resource

Relation: https://doaj.org/toc/0367-598X; https://doaj.org/toc/2217-7426

URL الوصول: https://doaj.org/article/597d2ac9dd5a4935b3041330dc0e2ea8

المؤلفون: Hideo Morita, Marcel Van Beylen

المصدر: Polymers; Volume 8; Issue 10; Pages: 371

مصطلحات موضوعية: anionic polymerization, DFT calculation, M062X, non-polar solvent, penultimate unit effect, polymerization mechanism, steric hindrance, styrene, transition state

وصف الملف: application/pdf

Relation: https://dx.doi.org/10.3390/polym8100371

الاتاحة: https://doi.org/10.3390/polym8100371

المؤلفون: Vladimir A. Pomogaev, A. I. Kononov, Andrey A. Buglak

المصدر: Компьютерные исследования и моделирование, Vol 11, Iss 2, Pp 275-286 (2019)

مصطلحات موضوعية: Materials science, MP2, Absorption spectroscopy, lcsh:T57-57.97, lcsh:Mathematics, CAM-B3LYP, silver-thiolate complexes, lcsh:QA1-939, CC2, silver nanoclusters, Computer Science Applications, M062X, Computational Theory and Mathematics, TDDFT, Modeling and Simulation, lcsh:Applied mathematics. Quantitative methods, Physical chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::734126dd46b9713e93f4975ba5cbe686
http://crm.ics.org.ru/uploads/crmissues/crm_2019_2/2019_02_07.pdf

المؤلفون: Santos, Alane Priscilla Américo dos

المساهمون: Araújo, Renata Mendonça, Cavalcanti, Livia Nunes, Freitas, Gutto Raffyson Silva de, Menezes, Fabricio Gava

المصدر: Repositório Institucional da UFRN
Universidade Federal do Rio Grande do Norte (UFRN)
instacron:UFRN

مصطلحات موضوعية: M062X, Biotióis, 2,3-dicloro-6,7-dinitroquinoxalina, Quimiodosímetro, Química orgânica

URL الوصول: https://explore.openaire.eu/search/publication?articleId=od______3056::e14545c6b7be961d0dc73d5e5b2ee8eb
https://repositorio.ufrn.br/handle/123456789/41556

المؤلفون: Safarian, Daryna, Simons, Megan, Evans, Rebecca G, Peterson, Larryn W, Cafiero, Mauricio

المصدر: 1199 ; 113208

مصطلحات موضوعية: DFT, M062X, adrenergic receptor, inhibitor, chemotherapy

وصف الملف: application/pdf

Relation: https://www.sciencedirect.com/science/article/abs/pii/S2210271X21000670?via%3Dihub; Safarian, D., Simons, M., Evans, R.G., Peterson, L.W. and Cafiero, M. (2021) DFT study of ligand binding in the β1 adrenergic receptor. Computational and Theoretical Chemistry, 1199, 113208.; http://hdl.handle.net/2436/624010; Computational and Theoretical Chemistry

الاتاحة: http://hdl.handle.net/2436/624010
https://doi.org/10.1016/j.comptc.2021.113208

المؤلفون: Koray Sayin, Muhammet Kose, Nurcan Kurtoglu, Duran Karakaş, Mukerrem Kurtoglu

المساهمون: [Sayin, Koray -- Karakas, Duran] Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkey -- [Kurtoglu, Nurcan] Kahramanmaras Sutcu Imam Univ, Dept Text Engn, TR-46050 Kahramanmaras, Turkey -- [Kose, Muhammet -- Kurtoglu, Mukerrem] Kahramanmaras Sutcu Imam Univ, Dept Chem, TR-46050 Kahramanmaras, Turkey, Kose, Muhammet -- 0000-0002-4597-0858

المصدر: Journal of Molecular Structure. 1119:413-422

مصطلحات موضوعية: Formamide, M062X method, Stereochemistry, 02 engineering and technology, Solvent effect, Chemical reactivity, 010402 general chemistry, 01 natural sciences, Analytical Chemistry, Inorganic Chemistry, chemistry.chemical_compound, Molecule, Spectroscopy, Chemistry, Hydrogen bond, Organic Chemistry, Intermolecular force, Structure, 021001 nanoscience & nanotechnology, Tautomer, 0104 chemical sciences, NMR spectra database, Crystallography, Azo-Schiff base, Intramolecular force, Orthorhombic crystal system, Computational study, 0210 nano-technology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ab6ba1ed2fdba7aaca4f91261de2fa53
https://doi.org/10.1016/j.molstruc.2016.04.097

المؤلفون: D Svetlana Markovic, S Zoran Markovic, B Igor Djurovic

المصدر: Hemijska Industrija, Vol 69, Iss 5, Pp 485-492 (2015)

مصطلحات موضوعية: Reaction mechanism, Chemistry, Reaction step, Stereochemistry, General Chemical Engineering, Kolbe-Schmitt reaction, General Chemistry, lcsh:Chemical technology, Kolbe–Schmitt reaction, Transition state, M062X functional, Elimination reaction, Carboxylation, Computational chemistry, Elementary reaction, Stepwise reaction, hydroxy naphthoic acids, lcsh:TP1-1185, reaction mechanism

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1d5a1a13c3308fc449bfb784336b6866
https://doi.org/10.2298/hemind140625066d

المؤلفون: Hamdaoui, A., Messai, A., Benyza, N., Lanez, T., Sayin, K.

المصدر: Journal of Fundamental and Applied Sciences; Vol 9, No 1 (2017); 183-205 ; 1112-9867

مصطلحات موضوعية: Oxime complexe, Crystal structure, Hydrogen-bonding graph-set, DFT, M062X method, 6-31+G(d)(LANL2DZ) basis

وصف الملف: application/pdf

Relation: http://www.ajol.info/index.php/jfas/article/view/151041/140620; http://www.ajol.info/index.php/jfas/article/view/151041

الاتاحة: http://www.ajol.info/index.php/jfas/article/view/151041

المؤلفون: Ozturk, Gulsen, Subari, Salih, Seker, Sevil, Togrul, Mahmut, Kocakay, Safak Ozhan, Ercan, Selami, Pirinccioglu, Necmettin

مصطلحات موضوعية: Tripodals, Amides, Synthesis, Microwave, Anions, Recognition, Molecular Dynamics Calculation, Dft, B3lyp, M062x

Relation: Journal of Molecular Modeling; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; https://doi.org/10.1007/s00894-017-3390-0; https://hdl.handle.net/11468/14550; 23; WOS:000411116500001; 2-s2.0-85026841792; Q3

الاتاحة: https://hdl.handle.net/11468/14550
https://doi.org/10.1007/s00894-017-3390-0

المؤلفون: Marcel Van Beylen, Hideo Morita

المصدر: Polymers
Polymers; Volume 8; Issue 10; Pages: 371
Polymers, Vol 8, Iss 10, p 371 (2016)

مصطلحات موضوعية: Polymers and Plastics, Cyclohexane, Enthalpy, DFT calculation, polymerization mechanism, Activation energy, 010402 general chemistry, 01 natural sciences, non-polar solvent, Article, Styrene, anionic polymerization, lcsh:QD241-441, chemistry.chemical_compound, M062X, lcsh:Organic chemistry, Polymer chemistry, 010405 organic chemistry, General Chemistry, transition state, Transition state, 0104 chemical sciences, Crystallography, Anionic addition polymerization, chemistry, Polymerization, steric hindrance, styrene, Density functional theory, penultimate unit effect

وصف الملف: Electronic; application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::45e81368e1c8951d1504b01b4a3cb29f
https://pubmed.ncbi.nlm.nih.gov/30974649

المؤلفون: A. Messai, N. Benyza, A. Hamdaoui, K. Sayin, T. Lanez

المساهمون: [Hamdaoui, A. -- Messai, A. -- Benyza, N.] Univ Abbes Laghrour, Lab Ingn & Sci Mat Avances ISMA, Inst Sci & Technol, Khenchela 40000, Algeria -- [Benyza, N. -- Lanez, T.] Univ El Oued, Fac Exact Sci, VTRS Lab, POB 789, El Oued 39000, Algeria -- [Sayin, K.] Cumhuriyet Univ, Inst Sci, Dept Chem, TR-58140 Sivas, Turkey

المصدر: Journal of Fundamental and Applied Sciences; Vol 9, No 1 (2017); 183-205

مصطلحات موضوعية: M062X method, Stereochemistry, Hydrogen bond, Crystal structure, chemistry.chemical_element, Hydrogen-bonding graph-set, Oxime, DFT, Oxime complexe, Nickel, Perchlorate, chemistry.chemical_compound, Crystallography, 6-31+G(d)(LANL2DZ) basis, chemistry, Pyridine, Molecule, Monoclinic crystal system

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1c81da569377d0661216a582bbb142a8
https://doi.org/10.4314/jfas.v9i1.13

المؤلفون: Sierra Rayne A, Kaya Forest B

المساهمون: The Pennsylvania State University CiteSeerX Archives

المصدر: http://precedings.nature.com/documents/5183/version/1/files/npre20105183-1.pdf.

مصطلحات موضوعية: isomerization energies, benchmarking, density functional theory, M062X, ISOL set

وصف الملف: application/pdf

Relation: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.695.4427; http://precedings.nature.com/documents/5183/version/1/files/npre20105183-1.pdf

الاتاحة: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.695.4427
http://precedings.nature.com/documents/5183/version/1/files/npre20105183-1.pdf