المؤلفون: Arda Erbasan, Hande Ustunel, Daniele Toffoli

المصدر: Molecules, Vol 29, Iss 21, p 5082 (2024)

مصطلحات موضوعية: density functional theory, single atom catalysis, CO activation, O2 activation, oxidation reaction, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/29/21/5082; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/ae112e1f5d444164a0254dfde1fd6dfe

المؤلفون: Cem Maden, Hande Ustunel, Daniele Toffoli

المصدر: Lubricants, Vol 12, Iss 2, p 46 (2024)

مصطلحات موضوعية: atomic force microscope, friction force microscope, classical molecular dynamics, friction, stick–slip motion, Science

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2075-4442/12/2/46; https://doaj.org/toc/2075-4442

URL الوصول: https://doaj.org/article/16d06cadc5e6488db92163944390f4be

المؤلفون: Merve Demirtas, Hande Ustunel, Daniele Toffoli

المصدر: Molecules, Vol 28, Iss 23, p 7928 (2023)

مصطلحات موضوعية: density functional theory, methanol dehydrogenation reaction, nudged elastic band, activation energy, reaction energy, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/28/23/7928; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/829ff74e74d14b78875814d258e49022

المؤلفون: Elia Turco, Matus Stredansky, Roberto Costantini, Javier A. Martinez, Martina Dell’Angela, Elena Zerbato, Daniele Toffoli, Giovanna Fronzoni, Alberto Morgante, Luca Floreano, Albano Cossaro

المصدر: Chemistry, Vol 3, Iss 4, Pp 1401-1410 (2021)

مصطلحات موضوعية: boroxine, on-surface synthesis, NEXAFS, STM, functionalization, DFT calculations, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2624-8549/3/4/101; https://doaj.org/toc/2624-8549

URL الوصول: https://doaj.org/article/5bdf6968ec554f9fabe5a93c2de26e1e

المؤلفون: Nicola Domenis, Pablo Grobas Illobre, Margherita Marsili, Mauro Stener, Daniele Toffoli, Emanuele Coccia

المصدر: Molecules, Vol 28, Iss 15, p 5671 (2023)

مصطلحات موضوعية: time-dependent density functional theory, transition contribution map, induced density, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/28/15/5671; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/1e1e667dd6644104935e3e6e4ae1b35e

المؤلفون: Daniele Toffoli, Elisa Bernes, Albano Cossaro, Gabriele Balducci, Mauro Stener, Silvia Mauri, Giovanna Fronzoni

المصدر: Nanomaterials, Vol 12, Iss 9, p 1610 (2022)

مصطلحات موضوعية: DFT calculations, X-ray absorption spectroscopy, boroxine network, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2079-4991/12/9/1610; https://doaj.org/toc/2079-4991

URL الوصول: https://doaj.org/article/8a1db817e0e34d25ba08d687705741d9

المؤلفون: Piero Decleva, Mauro Stener, Daniele Toffoli

المصدر: Molecules, Vol 27, Iss 6, p 2026 (2022)

مصطلحات موضوعية: molecular photoionization, electronic continuum states, theoretical chemistry, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/27/6/2026; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/54b3c25972ce4a33bf534d3cdc44c90e

المؤلفون: Daniele Toffoli, Marco Medves, Giovanna Fronzoni, Emanuele Coccia, Mauro Stener, Luca Sementa, Alessandro Fortunelli

المصدر: Molecules, Vol 27, Iss 1, p 93 (2021)

مصطلحات موضوعية: plasmon, circular dichroism, nanoplasmonics, metal clusters, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/27/1/93; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/a636d27a32a240e0912cdcfb3f7acbbc

المؤلفون: Merve Demirtas, Hande Ustunel, Daniele Toffoli

المصدر: ACS Omega, Vol 2, Iss 11, Pp 7976-7984 (2017)

مصطلحات موضوعية: Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2470-1343

URL الوصول: https://doaj.org/article/ac008d07e1c14044ac9141a775df0f9e

المؤلفون: J. Jesús Pelayo, Israel Valencia, A. Patricio García, Le Chang, Marta López, Daniele Toffoli, Mauro Stener, Alessandro Fortunelli, Ignacio L. Garzón

المصدر: Advances in Physics: X, Vol 3, Iss 1 (2018)

مصطلحات موضوعية: Chirality, metal clusters, gold clusters, circular dichroism, Hausdorff chirality measure, time-dependent density functional theory, Physics, QC1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2374-6149

URL الوصول: https://doaj.org/article/cdb5b9a8a0734121907a28db22c1eb2b

المؤلفون: Aurora Ponzi, Elisa Bernes, Daniele Toffoli, Giovanna Fronzoni, Carlo Callegari, Alessandra Ciavardini, Michele Di Fraia, Robert Richter, Kevin C. Prince, Hanan Sa'adeh, Michele Devetta, Davide Faccialà, Caterina Vozzi, Lorenzo Avaldi, Paola Bolognesi, Mattea Carmen Castrovilli, Daniele Catone, Marcello Coreno, Oksana Plekan

مصطلحات موضوعية: NEXAFS, DFT, TDDFT, Indoles, LUMO

Relation: https://doi.org/10.1021/acs.jpca.1c02570; https://doi.org/10.5281/zenodo.6817291; https://doi.org/10.5281/zenodo.6817292; oai:zenodo.org:6817292

الاتاحة: https://doi.org/10.5281/zenodo.6817292

المؤلفون: Daniele Toffoli (557374), Andrea Russi (10988105), Giovanna Fronzoni (1681753), Emanuele Coccia (1291653), Mauro Stener (1681741), Luca Sementa (1491847), Alessandro Fortunelli (1268154)

مصطلحات موضوعية: Biophysics, Molecular Biology, Neuroscience, Physiology, Pharmacology, Biotechnology, Evolutionary Biology, Immunology, Developmental Biology, Physical Sciences not elsewhere classified, plasmon resonance, Circularly Polarized Plasmons, quantum-mechanical origin, Chiral Gold Nanowires, chiral response, giant dichroic response, chiral components, structure analysis, dichroic response, TDDFT, Quantum-Mechanical Design Time-depe., chiral nanowires, transversal plasmonic excitations, plasmonic CD response, multiwall arrangements, nanowire length

Relation: https://figshare.com/articles/journal_contribution/Circularly_Polarized_Plasmons_in_Chiral_Gold_Nanowires_via_Quantum-Mechanical_Design/14802686

الاتاحة: https://doi.org/10.1021/acs.jpclett.1c01364.s001

المؤلفون: Mustafa Karatok (4492042), Mehmet Gokhan Sensoy (10764662), Evgeny I. Vovk (4338421), Hande Ustunel (1714465), Daniele Toffoli (557374), Emrah Ozensoy (1519396)

مصطلحات موضوعية: Biochemistry, Molecular Biology, Physiology, Evolutionary Biology, Ecology, Inorganic Chemistry, Infectious Diseases, Computational Biology, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, O e, oxygen species, methanol oxidation reaction, Ag oxide domains, Reactive Oxygen Species, CH 2 O, O e coverage, ML, High surface oxygen coverages, methanol conversion, reflection absorption spectroscopy ., CO, CH 2 O selectivity, energy electron diffraction experiments, X-ray photoelectron spectroscopy, oxygen surface coverage, Methanol Partial Oxidation, Temperature-programmed reaction spe., θ O

Relation: https://figshare.com/articles/journal_contribution/Formaldehyde_Selectivity_in_Methanol_Partial_Oxidation_on_Silver_Effect_of_Reactive_Oxygen_Species_Surface_Reconstruction_and_Stability_of_Intermediates/14555408

الاتاحة: https://doi.org/10.1021/acscatal.1c00344.s001

المؤلفون: Aurora Ponzi (1498612), Elisa Bernes (8755578), Daniele Toffoli (557374), Giovanna Fronzoni (1681753), Carlo Callegari (1296504), Alessandra Ciavardini (1302078), Michele Di Fraia (8823182), Robert Richter (1296501), Kevin C. Prince (1291497), Hanan Sa’adeh (8812178), Michele Devetta (557487), Davide Faccialà (8823185), Caterina Vozzi (8823188), Lorenzo Avaldi (1296498), Paola Bolognesi (1296495), Mattea Carmen Castrovilli (6696782), Daniele Catone (1663921), Marcello Coreno (1281981), Oksana Plekan (1520914)

مصطلحات موضوعية: Biophysics, Biochemistry, Ecology, Plant Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, C 1, nitrogen K-edges, core levels, N K-edge spectra, CAM-B 3LYP, TP, time-dependent density, near-edge X-ray absorption, assignment, DFT, 7-azaindole, TDDFT, NEXAFS spectra, TP-DFT, core electron, Intense transitions, nitrogen K-edge, N 1, gas phase, 3- formylindole, Rydberg character, many-body effects

Relation: https://figshare.com/articles/journal_contribution/Carbon_and_Nitrogen_K_Edge_NEXAFS_Spectra_of_Indole_2_3-Dihydro-7-azaindole_and_3_Formylindole/14558283

الاتاحة: https://doi.org/10.1021/acs.jpca.1c02570.s001

المؤلفون: Daniele Toffoli, Matteo Quarin, Giovanna Fronzoni, Mauro Stener

المساهمون: Toffoli, Daniele, Quarin, Matteo, Fronzoni, Giovanna, Stener, Mauro

المصدر: The Journal of Physical Chemistry A. 126:7137-7146

مصطلحات موضوعية: TDDFT, BODIPY, DFT, Physical and Theoretical Chemistry

وصف الملف: STAMPA

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::895c8240d44c7c220cd91fccb5bf313c
https://doi.org/10.1021/acs.jpca.2c04473

المؤلفون: Mauro Stener, Daniele Toffoli, Fredrik Johansson, Cesare Grazioli, Ambra Guarnaccio, M. de Simone, Giovanna Fronzoni, Elisa Bernes, Teng Zhang, Carla Puglia, Marcello Coreno

مصطلحات موضوعية: Surfaces, Coatings and Films, Physical and Theoretical Chemistry, General Energy, Electronic, Optical and Magnetic Materials, H2020 Marie Sklodowska-Curie Actions

Relation: info:eu-repo/grantAgreement/EC/FP7/600398/; url:https://www.openaccessrepository.it/communities/itmirror; https://www.openaccessrepository.it/record/91599

الاتاحة: https://www.openaccessrepository.it/record/91599
https://doi.org/10.1021/acs.jpcc.0c03973

المؤلفون: Diego Giuliani, Daniele Toffoli, Maria Michela Dickson, Andrea Mazzitelli, Giuseppe Espa

مصطلحات موضوعية: Geography, Planning and Development, Management, Monitoring, Policy and Law, Development

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6be38cfcf72a0251ff5ba9c86697e402
https://hdl.handle.net/11572/371887

المؤلفون: Rasiha Nefise Mutlu, Esra Eroglu, Hande Toffoli, Daniele Toffoli, Jayaraman Kandasamy, Mehmet Karaca, Iskender Gokalp

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::894dea6576092e3b13649879ac2b68b1
https://doi.org/10.2139/ssrn.4409125

المؤلفون: Merve Demirtas, Daniele Toffoli, Hande Toffoli

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::f4a76f4efc9587987b1f13401a6ebbda
https://doi.org/10.2139/ssrn.4369042

المؤلفون: Valeria, Lanzilotto, Daniele, Toffoli, Elisa, Bernes, Mauro, Stener, Elisa, Viola, Albano, Cossaro, Roberto, Costantini, Cesare, Grazioli, Roberta, Totani, Giovanna, Fronzoni

المصدر: The journal of physical chemistry. A. 126(39)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=pmid________::8fe7abea63eaced764a7e788be14b9e2
https://pubmed.ncbi.nlm.nih.gov/36168982