المؤلفون: Sackers, Nina M, Nikodemus, Julia, Palkovits, Regina, Sautet, Philippe, Hausoul, Peter JC

المصدر: ChemCatChem. 15(9)

مصطلحات موضوعية: Heterogeneous Catalysis, Hydrogenolysis, Methanol, Periodic density functional theory, Ruthenium, Inorganic Chemistry, Physical Chemistry (incl. Structural), Chemical Engineering, Organic Chemistry

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/8163g0z5

المؤلفون: Xiaofang Chen, Pei Feng, Xiujie Li

المصدر: Molecules, Vol 29, Iss 9, p 2000 (2024)

مصطلحات موضوعية: zeolite, dimethyl ether, carbonylation, ferrierite, oxonium ion, periodic density functional theory (PDFT), Organic chemistry, QD241-441

Relation: https://www.mdpi.com/1420-3049/29/9/2000; https://doaj.org/toc/1420-3049; https://doaj.org/article/d10dc4772847465db3cb685e42ccd85d

الاتاحة: https://doi.org/10.3390/molecules29092000
https://doaj.org/article/d10dc4772847465db3cb685e42ccd85d

المؤلفون: Madsen, Anders Østergaard, Rekis, Toms, Hoser, Anna

مصطلحات موضوعية: Enantiotropism, Normal-mode refinement, Periodic density functional theory, Polymorphism, Quantum crystallography

Relation: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials; 416-424; https://repozytorium.uw.edu.pl//handle/item/105463

الاتاحة: https://repozytorium.uw.edu.pl//handle/item/105463
https://doi.org/10.1107/S2052520622004577

المؤلفون: Francisco Colmenero, Jakub Plášil, Jiří Sejkora

المصدر: Crystals; Volume 12; Issue 11; Pages: 1503

مصطلحات موضوعية: uranyl sulfate minerals, uranyl selenite minerals, crystal structures, X-ray diffraction, mechanical properties, periodic density functional theory

وصف الملف: application/pdf

Relation: Inorganic Crystalline Materials; https://dx.doi.org/10.3390/cryst12111503

الاتاحة: https://doi.org/10.3390/cryst12111503

المؤلفون: Francisco Colmenero, Vicente Timón

المصدر: Applied Sciences; Volume 12; Issue 20; Pages: 10413

مصطلحات موضوعية: zeolitic imidazolate frameworks, ZIF-75, pressure-induced instability, negative linear compressibility, periodic density functional theory

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Materials Science and Engineering; https://dx.doi.org/10.3390/app122010413

الاتاحة: https://doi.org/10.3390/app122010413

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

المؤلفون: Magdalena Lupa (4907557), Paweł Kozyra (10986978), Gabriela Jajko (10986981), Dariusz Matoga (2057995)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Neuroscience, Biotechnology, Astronomical and Space Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, metal selection, powder X-ray diffraction, High Proton Conductivity, postsynthetic incorporation, NH 4 SCN, water vapor, charge carriers, energy conversion, proton carriers, Mg, material conductivity, Zn, CPO -27 materials, MOF, Ni, mechanochemical dosing, solvent-free mechanochemistry, metal sites, Trojan Horse Thiocyanate, DFT, M 2, Periodic density

Relation: https://figshare.com/articles/journal_contribution/Trojan_Horse_Thiocyanate_Induction_and_Control_of_High_Proton_Conductivity_in_CPO-27_MOF-74_Metal_Organic_Frameworks_by_Metal_Selection_and_Solvent-Free_Mechanochemical_Dosing/14799006

الاتاحة: https://doi.org/10.1021/acsami.1c06346.s004

المؤلفون: Brandon C. Bukowski (4039403), W. Nicholas Delgass (1362267), Jeffrey Greeley (1362276)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Cell Biology, Infectious Diseases, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, diffusion transition states, microporous epoxidation catalysts, undercoordinated gold atoms, gold cluster size, titanosilicate zeolite TS, Periodic Density Functional Theory, transition state theory decrease, gold clusters, gold nanoclusters entrained, entropic activation barriers, transition metal incorporation, gold diffusion coefficients, metal cluster mobility

Relation: https://figshare.com/articles/journal_contribution/Gold_Stability_and_Diffusion_in_the_Au_TS_1_Catalyst/14048826

الاتاحة: https://doi.org/10.1021/acs.jpcc.0c10193.s002

المؤلفون: Alexander S. Goloveshkin, Alexander A. Korlyukov, Anna V. Vologzhanina

المصدر: Pharmaceutics; Volume 13; Issue 2; Pages: 139

مصطلحات موضوعية: active pharmaceutical ingredient, quantum theory “atoms in molecules”, polymorphism, powder X-ray diffraction, periodic density functional theory calculations

وصف الملف: application/pdf

Relation: Pharmaceutical Technology, Manufacturing and Devices; https://dx.doi.org/10.3390/pharmaceutics13020139

الاتاحة: https://doi.org/10.3390/pharmaceutics13020139

المؤلفون: Boyd, Timothy M., Tegner, Bengt E., Tizzard, Graham J., Martínez-Martínez, Antonio J., Neale, Samuel E., Hayward, Michael A., Coles, Simon J., Macgregor, Stuart A., Weller, Andrew S.

المصدر: Boyd , T M , Tegner , B E , Tizzard , G J , Martínez-Martínez , A J , Neale , S E , Hayward , M A , Coles , S J , Macgregor , S A & Weller , A S 2020 , ' A Structurally Characterized Cobalt(I) σ-Alkane Complex ' , Angewandte Chemie - International Edition , vol. 59 , no. 15 , pp. 6177-6181 . https://doi.org/10.1002/anie.201914940

مصطلحات موضوعية: alkane complexes, cobalt, periodic density functional theory, single crystals, X-ray diffraction

الاتاحة: https://research-portal.st-andrews.ac.uk/en/publications/8ebe8716-392b-4ecc-958b-38d08c6ec426
https://doi.org/10.1002/anie.201914940
http://www.scopus.com/inward/record.url?scp=85079813284&partnerID=8YFLogxK

المؤلفون: Urzua-Leiva, Rodrigo, Shandy, Amir Narymany, Xie, Haibing, Lira-Cantu, Monica, Cardenas-Jiron, Gloria

مصطلحات موضوعية: Compositional strategies, Halide perovskites, Manufacturing process, Periodic density functional theory, Phase stabilization, Power conversion efficiencies, Theoretical investigations, UV-vis spectroscopy

وصف الملف: application/pdf

Relation: Ministerio de Economía y Competitividad ENE2016-79282-C5-2-R; Ministerio de Ciencia e Innovación PID2019-104272RB-C54; Ministerio de Economía y Competitividad CTQ2016-81911-REDT; Ministerio de Economía y Competitividad SEV-2017-0706; Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-329; New journal of chemistry; Vol. 44, issue 34 (Sep. 2020), p. 14642-14649; https://ddd.uab.cat/record/233964; urn:10.1039/d0nj02748k; urn:oai:ddd.uab.cat:233964; urn:scopus_id:85090965791; urn:articleid:13699261v44n34p14642; urn:icn2uab:6384188

الاتاحة: https://ddd.uab.cat/record/233964

المؤلفون: Anna Agnieszka Hoser, Toms Rekis, Anders Østergaard Madsen

المصدر: Hoser, A A, Rekis, T & Madsen, A Ø 2022, ' Dynamics and disorder : on the stability of pyrazinamide polymorphs ', Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, vol. 78, pp. 416-424 . https://doi.org/10.1107/S2052520622004577

مصطلحات موضوعية: Entropy, Metals and Alloys, Enantiotropism, Periodic density functional theory, Crystallography, X-Ray, Condensed Matter Physics, Pyrazinamide, Quantum crystallography, Biochemistry, Phase Transition, Atomic and Molecular Physics, and Optics, Electronic, Optical and Magnetic Materials, Inorganic Chemistry, Structural Biology, Normal-mode refinement, Materials Chemistry, Thermodynamics, General Materials Science, Polymorphism, Physical and Theoretical Chemistry

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c9df8b6d0170fa6ebe361ce1c3dd1612
https://doi.org/10.1107/s2052520622004577

المؤلفون: Yuyue Gao, Hongyan Li, Jingyu Wang, Jianyi Ma, Haisheng Ren

المصدر: Nanomaterials; Volume 9; Issue 9; Pages: 1270

مصطلحات موضوعية: hydrogen evolution reaction, periodic density functional theory, hydrogen coverage, catalytic performance, MoP 2

وصف الملف: application/pdf

Relation: Nanophotonics Materials and Devices; https://dx.doi.org/10.3390/nano9091270

الاتاحة: https://doi.org/10.3390/nano9091270

المؤلفون: Colmenero, Francisco

المساهمون: CSIC - Centro Técnico de Informática (CTI)

مصطلحات موضوعية: Oxalic acid dihydrate, Negative area compressibility, Periodic density functional theory

Relation: Postprint; http://dx.doi.org/10.1016/j.matlet.2019.02.077; Sí; Materials Letters 245: 25-28 (2019); http://hdl.handle.net/10261/208207

الاتاحة: http://hdl.handle.net/10261/208207
https://doi.org/10.1016/j.matlet.2019.02.077

المؤلفون: Vithaya Ruangpornvisuti, Kritsanaphas Sawing

المصدر: International Journal of Energy Research. 46:1198-1219

مصطلحات موضوعية: Materials science, Renewable Energy, Sustainability and the Environment, Beryllium oxide, Hydrogen molecule, Doping, Energy Engineering and Power Technology, Periodic density functional theory, chemistry.chemical_compound, Hydrogen storage, Fuel Technology, Adsorption, Nuclear Energy and Engineering, chemistry, Zigzag, Physical chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::abe9215540af0787dc31aef836a186da
https://doi.org/10.1002/er.7239

المؤلفون: Zeev Rosenzweig, Tory H. Williams, Joseph W. Bennett, Jessica E. Heimann

المصدر: Journal of Chemical Education. 98:3172-3179

مصطلحات موضوعية: Conservation, Medical education, Research program, Chemistry education, Undergraduate research, Interface (Java), ComputingMilieux_COMPUTERSANDEDUCATION, Historically black colleges and universities, General Chemistry, Sociology, Curriculum, Education, Periodic density functional theory

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::84a6b9379e39a4a99858dfcfb691cfe3
https://doi.org/10.1021/acs.jchemed.1c00425

المؤلفون: Ullah, H, Tahir, AA, Bibi, S, Mallick, TK, Karazhanov, SZ

مصطلحات موضوعية: Photocarriers, Periodic density functional theory, Oxynitrides, Water splitting, Solar fuel

Relation: http://hdl.handle.net/10871/31900; Applied Catalysis B: Environmental

الاتاحة: http://hdl.handle.net/10871/31900
https://doi.org/10.1016/j.apcatb.2018.02.001

المؤلفون: Mohammad Solimannejad, Rezvan Rahimi

المصدر: Energy & Fuels. 35:6858-6867

مصطلحات موضوعية: Hydrogen storage, Fuel Technology, Materials science, 020401 chemical engineering, Chemical physics, General Chemical Engineering, Energy Engineering and Power Technology, 02 engineering and technology, 0204 chemical engineering, Current (fluid), 021001 nanoscience & nanotechnology, 0210 nano-technology, Periodic density functional theory

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::d49b6c1306718a09946284bf5eaf865c
https://doi.org/10.1021/acs.energyfuels.1c00246

المؤلفون: Bin Liu, Narges Manavi

المصدر: Catalysis Science & Technology. 11:3724-3736

مصطلحات موضوعية: chemistry.chemical_compound, Transition metal, Carbon dioxide reforming, Chemical engineering, Chemistry, Reactivity (chemistry), Catalysis, Methane, Dissociation (chemistry), Dual (category theory), Periodic density functional theory

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::e2d955d906eac98c416b38f284dcdc8b
https://doi.org/10.1039/d1cy00271f

المؤلفون: Mohammad Solimannejad, Rezvan Rahimi

المصدر: New Journal of Chemistry. 45:11574-11584

مصطلحات موضوعية: Cyanogen, Band gap, Analytical chemistry, chemistry.chemical_element, 02 engineering and technology, General Chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Nitrogen, Oxygen, Catalysis, 0104 chemical sciences, Periodic density functional theory, chemistry.chemical_compound, chemistry, Materials Chemistry, Molecule, 0210 nano-technology, Selectivity, Adsorption energy

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::600bf600b50616dcbd3f4d9c5b8181e6
https://doi.org/10.1039/d1nj01977e