المؤلفون: Eglitis, Roberts I., Jia, Ran

مصطلحات موضوعية: Research Subject Categories::NATURAL SCIENCES, B3PW and B3LYP computations, B3LYP functional, B3PW functional, SrTiO3 (001) surface, BaTiO3 (011) surface, PbTiO3 (111) surface, SrZrO3 (001) surface, PbZrO3 (011) surface, surface energies, polar surfaces

Relation: info:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART²; Materials;16(24), 7623; https://www.mdpi.com/1996-1944/16/24/7623; https://dspace.lu.lv/dspace/handle/7/65104

الاتاحة: https://dspace.lu.lv/dspace/handle/7/65104
https://www.mdpi.com/1996-1944/16/24/7623
https://doi.org/10.3390/ma16247623

المؤلفون: Jeanet Conradie (734755), Carl C. Wamser (1362198), Abhik Ghosh (653725)

مصطلحات موضوعية: Biochemistry, Physiology, Sociology, Space Science, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, understanding hyperporphyrin spectra, tz2p basis sets, type frontier mos, substantially better description, otherwise classic gouterman, key spectral features, cosmo solvation model, pure olyp functional, detailed tddft study, diprotonated tetrakis (<, called porphyrin diacids, hybrid b3lyp functional, b3lyp functional, tetrakis ­(<, tddft calculations, diprotonated forms, tapp diacid, separated camy, reflecting infusion, p <, lowered lumos, induced redshifts, improvements relative

Relation: https://figshare.com/articles/journal_contribution/Understanding_Hyperporphyrin_Spectra_TDDFT_Calculations_on_Diprotonated_Tetrakis_i_p_i_aminophenyl_porphyrin/16906671

الاتاحة: https://doi.org/10.1021/acs.jpca.1c06621.s001

المؤلفون: Urwah Azeem (11586451), Rasheed Ahmad Khera (5917540), Ayesha Naveed (11586454), Muhammad Imran (282621), Mohammed A. Assiri (5412098), Muhammad Khalid (284417), Javed Iqbal (2121922)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Pharmacology, Biotechnology, Cancer, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, smallest band gap, power conversion efficiency, organic solar cells, frontier molecular orbitals, exciton binding energies, b3lyp functional accompanied, highest hole mobility, highest electron mobility, reorganization energies ), 61 , sbdt4 , sbdt3 , sbdt1 , bdd , recently synthesized molecule, produce free charge, lowest binding energy, sub >–, sub >+, highest absorption maxima

Relation: https://figshare.com/articles/journal_contribution/Tuning_of_a_A_A_D_A_A-Type_Small_Molecule_with_Benzodithiophene_as_a_Central_Core_with_Efficient_Photovoltaic_Properties_for_Organic_Solar_Cells/16838035

الاتاحة: https://doi.org/10.1021/acsomega.1c03975.s001

المؤلفون: Karakas A., Ceylan Y., Karakaya M., Taser M., Terlemez B. B., Eren N., El Kouari Y., Lougdali M., Arof A. K., Sahraoui B.

المصدر: Open Chemistry, Vol 16, Iss 1, Pp 1242-1247 (2018)

مصطلحات موضوعية: OPA wavelength, B3LYP functional, Ab-initio computation, Third-order optical nonlinearity, 42.65.−k, 31.15.E−, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.degruyter.com/view/j/chem.2018.16.issue-1/chem-2018-0134/chem-2018-0134.xml?format=INT; https://doaj.org/toc/2391-5420

URL الوصول: https://doaj.org/article/371db8a7b3204e91b872cb1ccb5a0519

المؤلفون: Ferrari A M, D'Amore M, El-Kelany K E, Gentile F S, Dovesi R

المساهمون: Ferrari, A M, D'Amore, M, El-Kelany, K E, Gentile, F S, Dovesi, R

مصطلحات موضوعية: NV0defect Diamond Electron paramagnetic resonance (EPR) IR spectrum Raman spectrum B3LYP functional Gaussian basis CRYSTAL code First principles calculations

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000702535800003; volume:160; journal:JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS; https://hdl.handle.net/11579/197932; https://doi.org/10.1016/j.jpcs.2021.110304

الاتاحة: https://hdl.handle.net/11579/197932
https://doi.org/10.1016/j.jpcs.2021.110304

المؤلفون: Rengifo, Emerson A., Murillo, Gustavo

مصطلحات موضوعية: DFT calculations, B3LYP functional, PBE0 functional, Stacked systems

وصف الملف: application/pdf

Relation: https://hdl.handle.net/10893/4423

الاتاحة: https://hdl.handle.net/10893/4423

المؤلفون: G. Ulian, G. Valdre, CORNO, MARTA, UGLIENGO, Piero

المساهمون: G. Ulian, G. Valdre, M. Corno, P. Ugliengo

مصطلحات موضوعية: carbonate hydroxyaptite, B3LYP functional, surface energy, vibrational frequencie, Annullamento

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000317373200026; volume:98; issue:4; firstpage:752; lastpage:759; numberofpages:8; journal:AMERICAN MINERALOGIST; http://hdl.handle.net/2318/136418; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84875753928; http://www.minsocam.org/msa/ammin/ammineral.html

الاتاحة: http://hdl.handle.net/2318/136418
https://doi.org/10.2138/am.2013.4315
http://www.minsocam.org/msa/ammin/ammineral.html

المؤلفون: Bolis V., Busco C., Bertinetti L., Roveri N., MARTRA, Gianmario, SAKHNO, YURIY, UGLIENGO, Piero, CHIATTI, FABIO, CORNO, MARTA

المساهمون: Bolis V., Busco C., Martra G., Bertinetti L., Sakhno Y., Ugliengo P., Chiatti F., Corno M., Roveri N.

مصطلحات موضوعية: hydroxylapatite, B3LYP functional, microcalorimetry

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000300631900003; volume:370; issue:1963; firstpage:1313; lastpage:1336; numberofpages:24; journal:PHILOSOPHICAL TRANSACTIONS - ROYAL SOCIETY. MATHEMATICAL, PHYSICAL AND ENGINEERING SCIENCES; http://hdl.handle.net/2318/90762; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84857717657

الاتاحة: http://hdl.handle.net/2318/90762
https://doi.org/10.1098/rsta.2011.0273

المؤلفون: Jimenez Izal, Elisa, Rimola, Albert, CHIATTI, FABIO, CORNO, MARTA, UGLIENGO, Piero

المساهمون: Jimenez-Izal, Elisa, Chiatti, Fabio, Corno, Marta, Rimola, Albert, Ugliengo, Piero

مصطلحات موضوعية: hydroxylapatite, biomaterial, glycine adsorption, nullità, B3LYP functional

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000306303800042; volume:116; issue:27; firstpage:14561; lastpage:14567; numberofpages:7; journal:JOURNAL OF PHYSICAL CHEMISTRY. C; http://hdl.handle.net/2318/108841; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84863846981

الاتاحة: http://hdl.handle.net/2318/108841
https://doi.org/10.1021/jp304473p
http://pubs.acs.org/doi/abs/10.1021/jp304473p?prevSearch=%255BContrib%253A%2Bugliengo%255D&searchHistoryKey=

المؤلفون: A. Rimola, Garza J., CORNO, MARTA, UGLIENGO, Piero

المساهمون: A. Rimola, Corno M., Garza J., Ugliengo P.

مصطلحات موضوعية: hydroxylapatite, B3LYP functional, aminoacid, adsorption

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000300631900011; volume:370; issue:1963; firstpage:1478; lastpage:1498; numberofpages:21; journal:PHILOSOPHICAL TRANSACTIONS - ROYAL SOCIETY. MATHEMATICAL, PHYSICAL AND ENGINEERING SCIENCES; http://hdl.handle.net/2318/89772; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84857704816; http://rsta.royalsocietypublishing.org/content/370/1963/1478.full.pdf

الاتاحة: http://hdl.handle.net/2318/89772
https://doi.org/10.1098/rsta.2011.0236
http://rsta.royalsocietypublishing.org/content/370/1963/1478.full.pdf

المؤلفون: Marin-Suarez, Marco, Alzate-Vargas, Leidy L., David, Jorge, Arroyave-Franco, Mauricio, Velez, Mario E.

المساهمون: Universidad EAFIT. Departamento de Ciencias Básicas, Electromagnetismo Aplicado (Gema)

المصدر: PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE

مصطلحات موضوعية: Chlorine compounds, Chromium, Chromium compounds, Crystal structure, Crystal symmetry, Electronic properties, Electronic structure, Nitrides, Nitrogen compounds, Sodium compounds, Topology, Zinc sulfide, B3LYP functional, Bond critical points, Chromium nitride, Conducting behavior, Crystal-field splitting, Density of electronic state, Electronic dispersions, Topological analysis, Density functional theory

وصف الملف: application/pdf

Relation: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85040310301&doi=10.1002%2fpssa.201700576&partnerID=40&md5=a021361903c6e174d02dad8269a766da; https://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=7841; WOS;000419754600015; SCOPUS;2-s2.0-85040310301; http://hdl.handle.net/10784/27176

الاتاحة: http://hdl.handle.net/10784/27176
https://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=7841
https://doi.org/10.1002/pssa.201700576

المؤلفون: Mustafa Karakaya, N. Eren, Abdul Kariem Arof, Y. Ceylan, Mehmet Taşer, Y. El Kouari, Meriem Lougdali, Bouchta Sahraoui, Asli Karakas, B. B. Terlemez

المساهمون: Selçuk Üniversitesi, Propriétés Optiques des Matériaux et Applications (POMA), Centre National de la Recherche Scientifique (CNRS)-Université d'Angers (UA)

المصدر: Open Chemistry, Vol 16, Iss 1, Pp 1242-1247 (2018)
Open Chemistry
Open Chemistry, De Gruyter, 2018, 16 (1), pp.1242-1247. ⟨10.1515/chem-2018-0134⟩

مصطلحات موضوعية: Photon, 02 engineering and technology, Molecular physics, lcsh:Chemistry, 020210 optoelectronics & photonics, Polarizability, Physics::Atomic and Molecular Clusters, 0202 electrical engineering, electronic engineering, information engineering, Materials Chemistry, Molecule, 31.15.E−, Molecular orbital, Physics::Atomic Physics, Physics::Chemical Physics, Ab-initio computation, Absorption (electromagnetic radiation), ComputingMilieux_MISCELLANEOUS, Third-order optical nonlinearity, [PHYS]Physics [physics], Chemistry, General Chemistry, 021001 nanoscience & nanotechnology, OPA wavelength, 3. Good health, Wavelength, Dipole, B3LYP functional, lcsh:QD1-999, Density functional theory, 42.65.−k, 0210 nano-technology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::10e04cb0670823ca34a4b4edc3eb5d5b
https://hdl.handle.net/20.500.12395/36820

المؤلفون: Ospina J., Hincapie-Palacio D., Ochoa J., Molina A., Rúa G., Pájaro D., Arrubla M., Almanza R., Paredes M., Mubayi A.

المساهمون: Universidad EAFIT. Departamento de Ciencias, Lógica y Computación

المصدر: TROPICAL MEDICINE & INTERNATIONAL HEALTH

مصطلحات موضوعية: Chlorine compounds, Chromium, Chromium compounds, Crystal structure, Crystal symmetry, Electronic properties, Electronic structure, Nitrides, Nitrogen compounds, Sodium compounds, Topology, Zinc sulfide, B3LYP functional, Bond critical points, Chromium nitride, Conducting behavior, Crystal-field splitting, Density of electronic state, Electronic dispersions, Topological analysis, Density functional theory

وصف الملف: application/pdf

Relation: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85030656157&doi=10.1111%2ftmi.12924&partnerID=40&md5=35ec94e1dbafb8a0a26d39012018bddb; https://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=7526; WOS;000412120000004; PUBMED;28686321; SCOPUS;2-s2.0-85030656157; http://hdl.handle.net/10784/27348

الاتاحة: http://hdl.handle.net/10784/27348
https://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=7526
https://doi.org/10.1111/tmi.12924

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

المصدر: Journal of Fundamental and Applied Sciences; Vol 9, No 2 (2017); 770-789 ; 1112-9867

مصطلحات موضوعية: Manganese complex, Crystal structure, DFT method, B3LYP functional, 6-31G(d,p) and (LANL2DZ) basis

وصف الملف: application/pdf

Relation: https://www.ajol.info/index.php/jfas/article/view/156135/145754; https://www.ajol.info/index.php/jfas/article/view/156135

الاتاحة: https://www.ajol.info/index.php/jfas/article/view/156135

المؤلفون: Anna Maria Ferrari, Marco De La Pierre, Claudio M. Zicovich-Wilson, Fabien Pascale, Roberto Dovesi, Lorenzo Maschio

المساهمون: Dipartimento di Chimica IFM and NIS, Università degli studi di Torino (UNITO), Cristallographie, Résonance Magnétique et Modélisations (CRM2), Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), Universidad Autonoma del Estado de Morelos (UAEM), Nanostructured Interfaces and Surfaces, centre of excellence, Universita di Torino and NIS, Dipartimento di Chimica [Torino], Faculté des Sciences et Technologies [Université de Lorraine] (FST ), Université de Lorraine (UL), Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université de Lorraine (UL)

المصدر: American Mineralogist
American Mineralogist, Mineralogical Society of America, 2011, 96 (11-12), pp.1787-1798. ⟨10.2138/am.2011.3804⟩

مصطلحات موضوعية: gaussian basis sets, reflectance spectrum, CRYSTAL code, Ab initio, IR frequencies, all-electron, 010402 general chemistry, 01 natural sciences, Molecular physics, Almandine, Nuclear magnetic resonance, Geochemistry and Petrology, Ab initio quantum chemistry methods, 0103 physical sciences, Garnet, IR intensities, ab initio calculations, B3LYP functional, Basis set, Grossular, 010304 chemical physics, biology, Chemistry, biology.organism_classification, 0104 chemical sciences, Hybrid functional, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Pyrope, Geophysics, Uvarovite, visual_art, visual_art.visual_art_medium

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5359158712677467c1d81043e5f65953
https://doi.org/10.2138/am.2011.3804

المؤلفون: Piero Ugliengo, Federico Musso, Mariona Sodupe

المصدر: The Journal of Physical Chemistry A. 115:11221-11228

مصطلحات موضوعية: Surface (mathematics), hydrogen bond, Surface Properties, Plane (geometry), Chemistry, Hydrogen bond, Water, Hydrogen Bonding, Interaction energy, Silicon Dioxide, CRYSTALLINE SILICA, QUARTZ, B3LYP functional, Cristobalite, Tridymite, Adsorption, Ammonia, Chemical physics, Computational chemistry, Quantum Theory, Molecule, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::163fa425d0452d443371a941ff43b94d
https://doi.org/10.1021/jp203988j

المؤلفون: Guell, Mireia, Luis, Josep M., Siegbahn, Per E. M., Sola, Miquel

المصدر: Journal of Biological Inorganic Chemistry. 14(2):273-285

مصطلحات موضوعية: Copper enzymes, Mononuclear copper complexes, Hydroxylation of phenols, Density functional theory, B3LYP functional, NATURAL SCIENCES, Physics, NATURVETENSKAP, Fysik

وصف الملف: print

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-60244

المؤلفون: G. Ulian, G. Valdre, CORNO, MARTA, UGLIENGO, Piero

المساهمون: G. Ulian, G. Valdre, M. Corno, P. Ugliengo

مصطلحات موضوعية: DFT, IR, B3LYP functional, structure, type A-B carbonated (hydroxyl) apatite, Type B carbonated hydroxylapatite

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000329416700016; volume:99; issue:1; firstpage:117; lastpage:127; numberofpages:11; journal:AMERICAN MINERALOGIST; http://hdl.handle.net/2318/141607; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84892142599; http://www.minsocam.org/MSA/AmMin/TOC/2014/Jan14.html

الاتاحة: http://hdl.handle.net/2318/141607
https://doi.org/10.2138/am.2014.4542
http://www.minsocam.org/MSA/AmMin/TOC/2014/Jan14.html

المؤلفون: Gianfranco Ulian, Piero Ugliengo, Marta Corno, Giovanni Valdrè

المساهمون: G. Ulian, G. Valdre, M. Corno, P. Ugliengo

مصطلحات موضوعية: Materials science, DFT, IR, B3LYP functional, structure, type A-B carbonated (hydroxyl) apatite, Type B carbonated hydroxylapatite, Ab initio, chemistry.chemical_element, Calcium, Apatite, chemistry.chemical_compound, Geochemistry and Petrology, Vacancy defect, CARBONATE-APATITES, Fourier transform infrared spectroscopy, Hydroxylapatite, HYDROXYAPATITE, DFT CALCULATIONS, Crystallography, Geophysics, chemistry, visual_art, visual_art.visual_art_medium, Carbonate Ion, Stoichiometry

وصف الملف: STAMPA

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3236b1f8e1aabc73602e41db6dc47191
http://hdl.handle.net/2318/141607

المؤلفون: CHIATTI, FABIO, CORNO, MARTA, UGLIENGO, Piero

المساهمون: Fabio Chiatti, Marta Corno, Piero Ugliengo

مصطلحات موضوعية: hydroxylapatite, B3LYP functional, biomaterials

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000301509600018; volume:116; issue:10; firstpage:6108; lastpage:6114; numberofpages:7; journal:JOURNAL OF PHYSICAL CHEMISTRY. C; http://hdl.handle.net/2318/99209; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84858307821

الاتاحة: http://hdl.handle.net/2318/99209
https://doi.org/10.1021/jp212595d