المؤلفون: Ni, Shaofei

المساهمون: University/Department: Universitat Rovira i Virgili. Departament de Química Física i Inorgànica

Thesis Advisors: Maseras Cuní, Feliu

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات موضوعية: Transferencia d'electro unic, Catalisis homogenia, Mecanismes DFT, Transferencia electron unico, Catalisis homogenea, Mecanismos DFT, Single Electron Transfer, Homogeneous catalysis, DFT Mechanism, Ciències

وصف الملف: application/pdf

URL الوصول: http://hdl.handle.net/10803/668402

المؤلفون: Saleem Nawaz Khan, Ming Zhao

المصدر: Carbon Capture Science & Technology, Vol 13, Iss , Pp 100335- (2024)

مصطلحات موضوعية: CO2 adsorption, Diffusion kinetics, De-novo synthesis, Green solvents, Defect-engineering, DFT mechanism, Environmental technology. Sanitary engineering, TD1-1066

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2772656824001477; https://doaj.org/toc/2772-6568

URL الوصول: https://doaj.org/article/7cac7415976145d9b14a5f12ebdb2bc5

المؤلفون: Gaspa, Silvia, Sciortino, Giuseppe, Porcheddu, Andrea, Dell'Osa, Chiara, Satta, Giuseppe, Azzena, Ugo, Pisano, Luisa, Carraro, Massimo, Sanna, Daniele, Garribba, Eugenio, Maseras Cuní, Feliu, De Luca, Lidia

مصطلحات موضوعية: Aldehydes, C-N bond formation, DFT Mechanism, N-chloramine, Oxidovanadium(IV) sulfate, Photocatalysis

Relation: Agencia Estatal de Investigación PID2020-112825RB-I00; Ministerio de Ciencia e Innovación CEX2019-000925-S; Ministerio de Ciencia e Innovación FJC2019-039135-I; Molecular Catalysis; Vol. 541 (April 2023), art. 113054; https://ddd.uab.cat/record/288758; urn:10.1016/j.mcat.2023.113054; urn:oai:ddd.uab.cat:288758; urn:oai:egreta.uab.cat:publications/826b3b97-b469-4d99-8425-77239449ae5b; urn:pure_id:410256055; urn:scopus_id:85152140957; urn:articleid:24688231v541p113054

الاتاحة: https://ddd.uab.cat/record/288758

المؤلفون: Sciortino, Giuseppe, Maseras Cuní, Feliu

مصطلحات موضوعية: DFT mechanism, Homogeneous catalysis, Microkinetic modelling

وصف الملف: application/pdf

Relation: Agencia Estatal de Investigación PID2020-112825RB-I00; Ministerio de Ciencia e Innovación CEX2019-000925-S; Ministerio de Ciencia e Innovación FJC2019-039135-I; Theoretical Chemistry Accounts; Vol. 142 (2023), art. 99; https://ddd.uab.cat/record/288556; urn:oai:ddd.uab.cat:288556; urn:pure_id:410255970; urn:scopus_id:85171834956; urn:articleid:14322234v142n10p99

الاتاحة: https://ddd.uab.cat/record/288556

المؤلفون: Sassone D., Bocchini S., Fontana M., Salvini C., Cicero G., Re Fiorentin M., Risplendi F., Latini G., Amin Farkhondehfal M., Pirri F., Zeng J.

المساهمون: Sassone, D., Bocchini, S., Fontana, M., Salvini, C., Cicero, G., Re Fiorentin, M., Risplendi, F., Latini, G., Amin Farkhondehfal, M., Pirri, F., Zeng, J.

مصطلحات موضوعية: Molecular catalysis Electrochemistry CO2 activation Imidazole Modelling-guided synthesis ZIF-8 DFT Mechanism

وصف الملف: ELETTRONICO

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000858743200004; volume:324; firstpage:119743; numberofpages:10; journal:APPLIED ENERGY; http://hdl.handle.net/11583/2971426; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85135135041; https://www.sciencedirect.com/science/article/pii/S0306261922010303

الاتاحة: http://hdl.handle.net/11583/2971426
https://doi.org/10.1016/j.apenergy.2022.119743
https://www.sciencedirect.com/science/article/pii/S0306261922010303

المؤلفون: Guangchao Liang, Min Zhang, Charles Edwin Webster

المصدر: Inorganics; Volume 10; Issue 6; Pages: 69

مصطلحات موضوعية: nitrous oxide, Ru-H, oxygen-atom transfer, DFT mechanism

وصف الملف: application/pdf

Relation: Organometallic Chemistry; https://dx.doi.org/10.3390/inorganics10060069

الاتاحة: https://doi.org/10.3390/inorganics10060069

المؤلفون: Gilles Berger (2812804), Anna Wach (1542532), Jacinto Sá (1304694), Jakub Szlachetko (1304682)

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Neuroscience, Physiology, Evolutionary Biology, Sociology, Cancer, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Atomic Telemetry, DFT mechanism, high-valent anticancer metal complexes, study chemical reactions, chemical state, reduction Mechanisms, osmium, Theoretical Calculations Resonant X., RXES difference maps, antiproliferative activity, metal center

Relation: https://figshare.com/articles/journal_contribution/Reduction_Mechanisms_of_Anticancer_Osmium_VI_Complexes_Revealed_by_Atomic_Telemetry_and_Theoretical_Calculations/14448084

الاتاحة: https://doi.org/10.1021/acs.inorgchem.1c00467.s001

المؤلفون: Maria Drosou, Fotios Kamatsos, George Ioannidis, Athanasios Zarkadoulas, Christiana A. Mitsopoulou, Constantina Papatriantafyllopoulou, Demeter Tzeli

المصدر: Catalysts; Volume 10; Issue 11; Pages: 1302

مصطلحات موضوعية: photocatalytic hydrogen evolution, copper diimine, photocatalyst, electrocatalyst, DFT mechanism

وصف الملف: application/pdf

Relation: Photocatalysis; https://dx.doi.org/10.3390/catal10111302

الاتاحة: https://doi.org/10.3390/catal10111302

المؤلفون: Gaspa S., Sciortino G., Porcheddu A., Dell'Osa C., Satta G., Azzena U., Pisano L., Carraro M., Sanna D., Garribba E., Maseras F., De Luca L.

المساهمون: Gaspa, S., Sciortino, G., Porcheddu, A., Dell'Osa, C., Satta, G., Azzena, U., Pisano, L., Carraro, M., Sanna, D., Garribba, E., Maseras, F., De Luca, L.

مصطلحات موضوعية: Photocatalysis, DFT Mechanism, Oxidovanadium(IV) sulfate, C-N bond formation, Aldehydes, N-chloramine

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000995635500001; volume:541; firstpage:113054; journal:MOLECULAR CATALYSIS; https://hdl.handle.net/11584/375864; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85152140957

الاتاحة: https://hdl.handle.net/11584/375864
https://doi.org/10.1016/j.mcat.2023.113054

المؤلفون: Fjellaksel, Richard, Dugalic, Damir, Demissie, Taye Beyene, Riss, Patrick, Hjelstuen, Ole Kristian, Sundset, Rune, Hansen, Jørn H

مصطلحات موضوعية: VDP::Matematikk og Naturvitenskap: 400::Kjemi: 440, VDP::Mathematics and natural science: 400::Chemistry: 440, amide anchimeric assistance, bioactives, DFT mechanism, Finkelstein, radioiodination

Relation: Journal of Physical Organic Chemistry; Fjellaksel, R., Dugalic, D., Demissie, T.B., Riss, P., Hjelstuen, O.-K., Sundset, R. & Hansen, J.H. (2018). An Acylation-Finkelstein Approach to Radioiodination of Bioactives: The Role of Amide Group Anchimeric Assistance. Journal of Physical Organic Chemistry. https://doi.org/10.1002/poc.3835; FRIDAID 1560383; https://doi.org/10.1002/poc.3835; https://hdl.handle.net/10037/13421

الاتاحة: https://hdl.handle.net/10037/13421
https://doi.org/10.1002/poc.3835

المؤلفون: Ion ARSENE

المصدر: Studia Universitatis Moldaviae: Stiinte reale si ale naturii, Vol 0, Iss 6 (86) (2016)

مصطلحات موضوعية: modeling, DFT, mechanism, hydrogen peroxide, catalase, dinuclear complexes, transition states, Biology (General), QH301-705.5, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://ojs.studiamsu.eu/index.php/real-nature/article/view/308; https://doaj.org/toc/1814-3237; https://doaj.org/toc/1857-498X

URL الوصول: https://doaj.org/article/2f324e82aa844bf4b8053341c7eb4502

المؤلفون: Hočevar, Brigita, Grilc, M., Hus, Matej, 1988, Likozar, B.

المصدر: Chemical Engineering Journal. 359:1339-1351

مصطلحات موضوعية: Aldol condensation, Biomass moities, Aliphatic oxygenates, Catalytic hydrotreatment, DFT mechanism, Reaction kinetics modeling

URL الوصول: https://research.chalmers.se/publication/507605

المؤلفون: Matteo Calvaresi, Andrea Bottoni, Edoardo Jun Mattioli

المساهمون: Mattioli E.J., Bottoni A., Calvaresi M.

مصطلحات موضوعية: Models, Molecular, 010304 chemical physics, Chemistry, Stereochemistry, General Chemical Engineering, Deoxyribozyme, RNA, Hydrogen Bonding, General Chemistry, DNA, DNA, Catalytic, Library and Information Sciences, 01 natural sciences, Phosphorane, 0104 chemical sciences, Computer Science Applications, 010404 medicinal & biomolecular chemistry, chemistry.chemical_compound, Nucleophile, Mechanism (philosophy), 0103 physical sciences, DNAzyme, DFT, mechanism, Biocatalysis, Density Functional Theory

وصف الملف: ELETTRONICO

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4b487e8e9919dc042e6899cdc92b1146
http://hdl.handle.net/11585/717695

المؤلفون: Adele Mucci, Francesca Parenti, Davide Vanossi, Claudio Fontanesi, Francesco Tassinari

المصدر: Journal of Electroanalytical Chemistry. 710:70-75

مصطلحات موضوعية: Chemistry, General Chemical Engineering, Regioselectivity, Glassy carbon, Electrochemistry, Photochemistry, Grafting, Analytical Chemistry, Thiophene Grafting DFT Mechanism, Bond length, symbols.namesake, chemistry.chemical_compound, Sulfanyl, symbols, Thiophene, Raman spectroscopy

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8f091e8519623afb3bcafe2d15d182b3
https://doi.org/10.1016/j.jelechem.2013.04.026

المؤلفون: Paredes Gil, Katherine, Galarza, Esperanza, Cedeno, David, Insuasty, Braulio, Abonia, Rodrigo

المصدر: Journal of Coordination Chemistry

مصطلحات موضوعية: Sawhorse-type complexes, Ruthenium cluster carbonyls, DFT-mechanism, Fragmentation energy

وصف الملف: application/pdf

Relation: Journal of Coordination Chemistry Volumen: 69 Número: 15 Páginas: 2291-2307; https://repositorio.uchile.cl/handle/2250/142217

الاتاحة: https://doi.org/10.1080/00958972.2016.1202936
https://repositorio.uchile.cl/handle/2250/142217

المؤلفون: Jarl Ivar van der Vlugt, Christine A. Boyke, Giuseppe Zampella, Luca De Gioia, Scott R. Wilson, Thomas B. Rauchfuss

المساهمون: Boyke, C, van der Vlugt, J, Rauchfuss, T, Wilson, S, Zampella, G, DE GIOIA, L

المصدر: Journal of the American Chemical Society. 127(31)

مصطلحات موضوعية: CHIM/03 - CHIMICA GENERALE E INORGANICA, Iron-Sulfur Proteins, Hydrogenase, diferrous, hydrogenase, model, DFT, mechanism, carbonyl iron complex, Cyanides, Stereochemistry, Ligand, Chemistry, Protein Conformation, Cyanide, Decarbonylation, Infrared spectroscopy, General Chemistry, Biochemistry, Medicinal chemistry, Catalysis, Bond length, chemistry.chemical_compound, Colloid and Surface Chemistry, Models, Chemical, Phosphorus-31 NMR spectroscopy, Ferrous Compounds, Stoichiometry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::715754dfa205181fc66d8a9cdd02b20c
https://pubmed.ncbi.nlm.nih.gov/16076208

المؤلفون: Departament de Química Física i Inorgànica, Universitat Rovira i Virgili., Ni, Shaofei

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات الفهرس: 547, 546, 54, 00, Ciències, DFT Mechanism, Homogeneous catalysis, Single Electron Transfer, Mecanismos DFT, Catalisis homogenea, Transferencia electron unico, Mecanismes DFT, Catalisis homogenia, Transferencia d'electro unic, info:eu-repo/semantics/publishedVersion, info:eu-repo/semantics/doctoralThesis

URL: http://hdl.handle.net/20.500.11797/TDX3006
http://hdl.handle.net/10803/668402

المؤلفون: Boyke, C, van der Vlugt, J, Rauchfuss, T, Wilson, S, Zampella, G, DE GIOIA, L, Boyke, CA, van der Vlugt, JI, Rauchfuss, TB, Wilson, SR, ZAMPELLA, GIUSEPPE, DE GIOIA, LUCA

مصطلحات الفهرس: diferrous, hydrogenase, model, DFT, mechanism, carbonyl iron complex, CHIM/03 - CHIMICA GENERALE E INORGANICA, info:eu-repo/semantics/article

URL: http://hdl.handle.net/10281/1230
info:eu-repo/semantics/altIdentifier/pmid/16076208
info:eu-repo/semantics/altIdentifier/wos/WOS:000231052100058
volume:127
issue:31
firstpage:11010
lastpage:11018
journal:JOURNAL OF THE AMERICAN CHEMICAL SOCIETY