Authors: Zhu C., D'Agostino C., de Visser S. P.
Contributors: Zhu C., D'Agostino C., de Visser S.P.
Subject Terms: CO2 reduction, density functional theory, homogeneous catalysi, inorganic reaction mechanism, iron
File Description: STAMPA
Relation: info:eu-repo/semantics/altIdentifier/pmid/37694535; info:eu-repo/semantics/altIdentifier/wos/WOS:001086167200001; volume:29; issue:63; firstpage:1; lastpage:11; numberofpages:11; journal:CHEMISTRY-A EUROPEAN JOURNAL; https://hdl.handle.net/11585/953717; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85174504802
Authors: Heng Liu, Di Zhang, Stuart Holmes, Carmine D'Agostino, Hao Li
Contributors: Heng Liu, Di Zhang, Stuart Holme, Carmine D'Agostino, Hao Li
Subject Terms: Oxygen reduction reaction, Fuel cell, Zirconium nitride, Density functional theory
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:001040576800001; volume:14; issue:34; firstpage:9000; lastpage:9009; numberofpages:10; journal:CHEMICAL SCIENCE; https://hdl.handle.net/11585/948973; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85167514542; https://pubs.rsc.org/en/content/articlelanding/2023/SC/D3SC01827J
Authors: D'Agostino C., Brauer P., Zheng J., Robinson N., York A. P. E., Song L., Fan X.
Contributors: D'Agostino C., Brauer P., Zheng J., Robinson N., York A.P.E., Song L., Fan X.
Subject Terms: Adsorption, Density functional theory (DFT), Nuclear magnetic resonance spectroscopy, Silica-to-alumina ratio (SAR), ZSM-5
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000951300500001; volume:29; firstpage:1; lastpage:8; numberofpages:8; journal:MATERIALS TODAY CHEMISTRY; https://hdl.handle.net/11585/940840; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85149818394; https://www.sciencedirect.com/science/article/pii/S2468519423000708?via=ihub
Authors: Jonathan Frassineti, Pietro Bonfà, Giuseppe Allodi, Erick Garcia, Rong Cong, Brenden R. Ortiz, Stephen D. Wilson, Roberto De Renzi, Vesna F. Mitrovic, Samuele Sanna
Contributors: Jonathan Frassineti, Pietro Bonfà, Giuseppe Allodi, Erick Garcia, Rong Cong, Brenden R. Ortiz, Stephen D. Wilson, Roberto De Renzi, Vesna F. Mitrovic, Samuele Sanna
Subject Terms: Kagomè materials, Charge Density Wave, Nuclear magentic Resonance, Density Functional Theory
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000950669300001; volume:5; issue:1; firstpage:1; lastpage:7; numberofpages:7; journal:PHYSICAL REVIEW RESEARCH; https://hdl.handle.net/11585/915706; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85149618508; https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.5.L012017
Authors: Papasergio A. E., Ugolotti G., Sassoni E., Lessio M.
Contributors: Papasergio A.E., Ugolotti G., Sassoni E., Lessio M.
Subject Terms: Calcite, Density functional theory, Hydroxyapatite, Interface, Marble conservation, Molecular dynamic, Organic solvent, Water
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000925857200001; volume:616; firstpage:1; lastpage:12; numberofpages:12; journal:APPLIED SURFACE SCIENCE; https://hdl.handle.net/11585/917258; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85146579394; https://www.sciencedirect.com/science/article/pii/S0169433223001149?via=ihub
Authors: Ulian, Gianfranco, Valdre, Giovanni
Contributors: Ulian, Gianfranco, Valdre, Giovanni
Subject Terms: Long-range interaction, Density Functional Theory, IR and Raman spectroscopy, Aragonite CaCO3
File Description: STAMPA
Relation: info:eu-repo/semantics/altIdentifier/pmid/36792773; info:eu-repo/semantics/altIdentifier/wos/WOS:001012758100039; volume:13; issue:1; firstpage:1; lastpage:16; numberofpages:16; journal:SCIENTIFIC REPORTS; https://hdl.handle.net/11585/915919; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85148114556; https://www.nature.com/articles/s41598-023-29783-7
Authors: Restuccia P., Losi G., Chehaimi O., Marsili M., Righi M. C.
Contributors: Restuccia P., Losi G., Chehaimi O., Marsili M., Righi M.C.
Subject Terms: adhesion, density functional theory, high throughput, machine learning, metal−metal interfaces
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/pmid/37015021; info:eu-repo/semantics/altIdentifier/wos/WOS:000973103300001; volume:15; issue:15; firstpage:19624; lastpage:19633; numberofpages:10; journal:ACS APPLIED MATERIALS & INTERFACES; https://hdl.handle.net/11585/924237; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85152200201
Authors: Pedretti, Enrico, Restuccia, Paolo, Righi, Maria Clelia
Contributors: Pedretti, Enrico, Restuccia, Paolo, Righi, Maria Clelia
Subject Terms: Materials science, Molecular adsorption, Density Functional Theory
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:001028802000001; volume:291; firstpage:1; lastpage:10; numberofpages:10; journal:COMPUTER PHYSICS COMMUNICATIONS; https://hdl.handle.net/11585/932758; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85163833377; https://www.sciencedirect.com/science/article/pii/S0010465523001728
Authors: Giaremis, Stefanos, Righi, Maria Clelia
Contributors: Giaremis, Stefano, Righi, Maria Clelia
Subject Terms: Diamond coatings, Adsorption, Ab initio calculations, Density functional theory, Tribology
File Description: ELETTRONICO
Relation: volume:46; firstpage:1; lastpage:16; numberofpages:16; journal:SURFACES AND INTERFACES; https://hdl.handle.net/11585/966834
Authors: Corona, M. Atzori, Cadeddu, M., Cargioli, N., Finelli, P., Vorabbi, M.
Contributors: Corona, M. Atzori, Cadeddu, M., Cargioli, N., Finelli, P., Vorabbi, M.
Subject Terms: Electroweak interactions in nuclear physics, Electroweak radiative corrections, Form factors, Nuclear charge distribution, Nuclear density functional theory, Nucleon distribution
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000809499200002; volume:105; issue:5; firstpage:1; lastpage:6; numberofpages:6; journal:PHYSICAL REVIEW C; https://hdl.handle.net/11585/887727; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85131296812; https://journals.aps.org/prc/abstract/10.1103/PhysRevC.105.055503
Authors: Sombut, Panukorn, Puntscher, Lena, Atzmueller, Marlene, Jakub, Zdenek, Reticcioli, Michele, Meier, Matthias, Parkinson, Gareth S, Franchini, Cesare
Contributors: Sombut, Panukorn, Puntscher, Lena, Atzmueller, Marlene, Jakub, Zdenek, Reticcioli, Michele, Meier, Matthia, Parkinson, Gareth S, Franchini, Cesare
Subject Terms: Density functional theory, Polaron, Scanning probe microscope, Single-atom catalysi, TiO2(110) surface
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/pmid/36405974; info:eu-repo/semantics/altIdentifier/wos/WOS:000817016600002; volume:65; issue:17-18; firstpage:1620; lastpage:1630; numberofpages:11; journal:TOPICS IN CATALYSIS; https://hdl.handle.net/11585/919345; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85132867517; https://link.springer.com/article/10.1007/s11244-022-01651-0
Authors: Avagliano D., Bonfanti M., Nenov A., Garavelli M.
Contributors: Avagliano D., Bonfanti M., Nenov A., Garavelli M.
Subject Terms: QM/MM, TD-DFT, trajectory surface hopping, transient absorption, ultrafast spectroscopy, Density Functional Theory, Molecular Dynamics Simulation, Quantum Theory
File Description: STAMPA
Relation: info:eu-repo/semantics/altIdentifier/pmid/35815854; info:eu-repo/semantics/altIdentifier/wos/WOS:000822783500001; volume:43; issue:24; firstpage:1641; lastpage:1655; numberofpages:15; journal:JOURNAL OF COMPUTATIONAL CHEMISTRY; https://hdl.handle.net/11585/899375; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85133650170
Authors: Bassan, Elena, Dai, Yasi, Fazzi, Daniele, Gualandi, Andrea, Cozzi, Pier Giorgio, Negri, Fabrizia, Ceroni, Paola
Contributors: Bassan, Elena, Dai, Yasi, Fazzi, Daniele, Gualandi, Andrea, Cozzi, Pier Giorgio, Negri, Fabrizia, Ceroni, Paola
Subject Terms: DFT calculation, Phosphorescence, Singlet oxygen, Spin–orbit coupling calculation, Triplet state, Boron Compound, Density Functional Theory, Iodide, Iodine, Photosensitizing Agents
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/pmid/35023042; info:eu-repo/semantics/altIdentifier/wos/WOS:000741896600001; volume:21; issue:5; firstpage:777; lastpage:786; numberofpages:10; journal:PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES; https://hdl.handle.net/11585/890087; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85122831778; https://link.springer.com/article/10.1007/s43630-021-00152-5#citeas
Authors: Bonfa P., Frassineti J., Wilkinson J. M., Prando G., Isah M. M., Wang C., Spina T., Joseph B., Mitrovic V. F., De Renzi R., Blundell S. J., Sanna S.
Contributors: Bonfa P., Frassineti J., Wilkinson J.M., Prando G., Isah M.M., Wang C., Spina T., Joseph B., Mitrovic V.F., De Renzi R., Blundell S.J., Sanna S.
Subject Terms: Dipolar interaction, Muon Spin Spectroscopy, Density Functional Theory
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/pmid/36083642; volume:129; issue:9; firstpage:1; lastpage:7; numberofpages:7; journal:PHYSICAL REVIEW LETTERS; https://hdl.handle.net/11585/897601; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85137155420; https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.129.097205
Authors: Restuccia P., Ahmad E. A., Harrison N. M.
Contributors: Restuccia P., Ahmad E.A., Harrison N.M.
Subject Terms: molecular adsorption, density functional theory, machine learning, corrosion
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/pmid/35766802; info:eu-repo/semantics/altIdentifier/wos/WOS:000818087300001; volume:24; issue:27; firstpage:16545; lastpage:16555; numberofpages:11; journal:PHYSICAL CHEMISTRY CHEMICAL PHYSICS; https://hdl.handle.net/11585/894206; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85133607094; https://pubs.rsc.org/en/content/articlelanding/2022/CP/D2CP01572B
Authors: Oey Y. M., Ortiz B. R., Kaboudvand F., Frassineti J., Garcia E., Cong R., Sanna S., Mitrovic V. F., Seshadri R., Wilson S. D.
Contributors: Oey Y.M., Ortiz B.R., Kaboudvand F., Frassineti J., Garcia E., Cong R., Sanna S., Mitrovic V.F., Seshadri R., Wilson S.D.
Subject Terms: Charge-density wave, Kagome lattice, Unconventional superconductor, Density Functional Theory, X-ray Powder Diffraction, Nuclear Quadrupole Resonance
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000789380900001; volume:6; issue:4; firstpage:1; lastpage:6; numberofpages:6; journal:PHYSICAL REVIEW MATERIALS; https://hdl.handle.net/11585/897596; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85128754159; https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.6.L041801
Authors: Ulian G., Valdre' G.
Contributors: Ulian G., Valdre' G.
Subject Terms: Aragonite, Calcium carbonate, Density functional theory, Elasticity, Equations of state
File Description: STAMPA
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000822965400003; volume:212; firstpage:1; lastpage:11; numberofpages:11; journal:COMPUTATIONAL MATERIALS SCIENCE; https://hdl.handle.net/11585/893023; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85132846972
Authors: Michael Wolloch, Gabriele Losi, Omar Chehaimi, Firat Yalcin, Mauro Ferrario, Maria Clelia Righi
Contributors: Michael Wolloch, Gabriele Losi, Omar Chehaimi, Firat Yalcin, Mauro Ferrario, Maria Clelia Righi
Subject Terms: High-throughput, Interface, Potential energy surface, Density functional theory, Tribology
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000789987900006; volume:207; firstpage:1; lastpage:10; numberofpages:10; journal:COMPUTATIONAL MATERIALS SCIENCE; info:eu-repo/grantAgreement/EC/H2020/865633; https://hdl.handle.net/11585/889654; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85125566514; https://www.sciencedirect.com/science/article/pii/S0927025622000969?via=ihub
Authors: Khan, Alveena Z, Alitt, Jacob, Germaney, Rhiannon, Hamada, Ikutaro, Wells, Peter P, Dimitratos, Nikolaos, Catlow, C Richard A, Villa, Alberto, Chutia, Arunabhiram
Contributors: Khan, Alveena Z, Alitt, Jacob, Germaney, Rhiannon, Hamada, Ikutaro, Wells, Peter P, Dimitratos, Nikolao, Catlow, C Richard A, Villa, Alberto, Chutia, Arunabhiram
Subject Terms: catalysi, density functional theory, furfural, pristine metal surface, stability
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/pmid/35345429; info:eu-repo/semantics/altIdentifier/wos/WOS:000779916300005; volume:9; issue:3; firstpage:1; lastpage:19; numberofpages:19; journal:ROYAL SOCIETY OPEN SCIENCE; https://hdl.handle.net/11585/895442; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85127874279
Authors: Damas G. B., Ivashchenko D. A., Rivalta I., Araujo C. M.
Contributors: Damas G.B., Ivashchenko D.A., Rivalta I., Araujo C.M.
Subject Terms: Carbon dioxide reduction, electrocatalysis, Ru catalyst, Density functional theory
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000714153200001; volume:5; issue:23; firstpage:6066; lastpage:6076; numberofpages:11; journal:SUSTAINABLE ENERGY & FUELS; https://hdl.handle.net/11585/849105; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85120528936