Authors: Tosato M., Dalla Tiezza M., May N. V., Isse A. A., Nardella S., Orian L., Verona M., Vaccarin C., Alker A., MacKe H., Pastore P., Di Marco V.
Contributors: Tosato, M., Dalla Tiezza, M., May, N. V., Isse, A. A., Nardella, S., Orian, L., Verona, M., Vaccarin, C., Alker, A., Macke, H., Pastore, P., Di Marco, V.
Subject Terms: Coordination Complexe, Copper, Copper Radioisotope, Cyclam, Density Functional Theory, Models, Molecular, Molecular Conformation, Oxidation-Reduction, Sulfur
File Description: STAMPA
Relation: info:eu-repo/semantics/altIdentifier/pmid/34279088; info:eu-repo/semantics/altIdentifier/wos/WOS:000682991300070; volume:60; issue:15; firstpage:11530; lastpage:11547; numberofpages:18; journal:INORGANIC CHEMISTRY; http://hdl.handle.net/11577/3399009; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85111489532
Authors: Cattelan M., Sayers C. J., Wolverson D., Carpene E.
Contributors: Cattelan, M., Sayers, C. J., Wolverson, D., Carpene, E.
Subject Terms: angle-resolved photoemission spectroscopy, band structure, density functional theory, PdSe
Time: 2
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000703696800001; volume:8; issue:4; firstpage:045036; journal:2D MATERIALS; http://hdl.handle.net/11577/3440544; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85117357456
Authors: Madabeni A., Nogara P. A., Omage F. B., Rocha J. B. T., Orian L.
Contributors: Madabeni, A., Nogara, P. A., Omage, F. B., Rocha, J. B. T., Orian, L.
Subject Terms: COVID‐19, Cysteine, Density functional theory, Ebselen, Main protease, Organoselenide
File Description: STAMPA
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000675997600001; volume:11; issue:14; firstpage:6291; journal:APPLIED SCIENCES; http://hdl.handle.net/11577/3427641; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85110768350
Authors: Carlotto S., Sambi M., Sedona F., Vittadini A., Casarin M.
Contributors: Carlotto, S., Sambi, M., Sedona, F., Vittadini, A., Casarin, M.
Subject Terms: Density Functional Theory (DFT), Restricted Open-Shell Configuration Interaction Singles (ROCIS), Transition Metal Phthalocyaninato complexe, X-ray Absorption Spectroscopy (XAS)
File Description: STAMPA
Relation: info:eu-repo/semantics/altIdentifier/pmid/33379291; info:eu-repo/semantics/altIdentifier/wos/WOS:000610640900001; volume:11; issue:1; firstpage:1; lastpage:19; numberofpages:19; journal:NANOMATERIALS; http://hdl.handle.net/11577/3371103; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85098856769; https://www.mdpi.com/2079-4991/11/1/54
Authors: Dalla Tiezza M., Hamlin T. A., Bickelhaupt F. M., Orian L.
Contributors: Dalla Tiezza, M., Hamlin, T. A., Bickelhaupt, F. M., Orian, L.
Subject Terms: Antioxidant, Density functional calculation, Radical scavenging, Selenium, Sulfur, Dose-Response Relationship, Drug, Free Radical Scavenger, Hydrogen Peroxide, Molecular Structure, Phenothiazine, Structure-Activity Relationship, Density Functional Theory
File Description: STAMPA
Relation: info:eu-repo/semantics/altIdentifier/pmid/34536069; info:eu-repo/semantics/altIdentifier/wos/WOS:000707392600001; volume:16; issue:24; firstpage:3763; lastpage:3771; numberofpages:9; journal:CHEMMEDCHEM; http://hdl.handle.net/11577/3427649; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85117100695
Authors: Guido C. A., Rotunno E., Zanfrognini M., Corni S., Grillo V.
Contributors: Guido, C. A., Rotunno, E., Zanfrognini, M., Corni, S., Grillo, V.
Subject Terms: DNA, Electron Transport, G-Quadruplexe, Spectroscopy, Electron Energy-Lo, Density Functional Theory, Electrons
File Description: STAMPA
Relation: info:eu-repo/semantics/altIdentifier/pmid/33646769; info:eu-repo/semantics/altIdentifier/wos/WOS:000640652000029; volume:17; issue:4; firstpage:2364; lastpage:2373; numberofpages:10; journal:JOURNAL OF CHEMICAL THEORY AND COMPUTATION; info:eu-repo/grantAgreement/EC/H2020/681285; http://hdl.handle.net/11577/3410958; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85103404939
Authors: Barreca Davide, Fois Ettore, Gasparotto Alberto, Maccato Chiara, Oriani Mario, Tabacchi Gloria
Contributors: Barreca, Davide, Fois, Ettore, Gasparotto, Alberto, Maccato, Chiara, Oriani, Mario, Tabacchi, Gloria
Subject Terms: chemical vapor deposition, density functional theory, zinc oxide precursor, transition metal complexe, molecular dynamics simulation, oxide nanomaterials
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/pmid/33916041; info:eu-repo/semantics/altIdentifier/wos/WOS:000638743300001; volume:26; firstpage:1988; lastpage:2005; numberofpages:18; journal:MOLECULES; http://hdl.handle.net/11577/3394409; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85105078617; https://www.mdpi.com/1420-3049/26/7/1988
Authors: M. Dalla Tiezza, F. M. Bickelhaupt, L. Flohé, M. Maiorino, F. Ursini, L. Orian
Contributors: Dalla Tiezza, M., Bickelhaupt, F. M., Flohé, L., Maiorino, M., Ursini, F., Orian, L.
Subject Terms: DFT, Density functional theory, GAPDH, Glyceroaldehyde dehydrogenase, OxyR, Oxidative stress regulator, Peroxidatic cysteine, Peroxiredoxin, Reaction mechanism
File Description: STAMPA
Relation: info:eu-repo/semantics/altIdentifier/pmid/32428845; info:eu-repo/semantics/altIdentifier/wos/WOS:000545325700010; volume:34; firstpage:101540; numberofpages:9; journal:REDOX BIOLOGY; http://hdl.handle.net/11577/3350041; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85084436513; https://www.sciencedirect.com/science/article/pii/S2213231720304511
Authors: Zhou, ZY, Seif, A, Pourhashem, S, Duan, JZ, Rashidi, A, Silvestrelli, PL, Ji, XH, Mirzaee, M, Hou, BR
Contributors: Zhou, Zy, Seif, A, Pourhashem, S, Duan, Jz, Rashidi, A, Silvestrelli, Pl, Ji, Xh, Mirzaee, M, Hou, Br
Subject Terms: Graphene oxide, Metal-organic framework, Nanohybrid, Corrosion resistance, Density functional theory
File Description: STAMPA
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000989020900001; volume:384; firstpage:131229; journal:CONSTRUCTION AND BUILDING MATERIALS; https://hdl.handle.net/11577/3486240; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85152619680
Authors: Zheng J., Busch M., Artiglia L., Skala T., Rossmeisl J., Agnoli S.
Contributors: Zheng, J., Busch, M., Artiglia, L., Skala, T., Rossmeisl, J., Agnoli, S.
Subject Terms: CO reactivity, density functional theory, nano-oxide, photoemission spectroscopy, scanning tunneling microscopy
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000462055200020; volume:6; issue:6; firstpage:1801874; journal:ADVANCED MATERIALS INTERFACES; http://hdl.handle.net/11577/3309099; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85060759605; http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)2196-7350
Authors: Chubak I., Locatelli E., Likos C. N.
Contributors: Chubak, I., Locatelli, E., Likos, C. N.
Subject Terms: coarse-graining, confinement, density functional theory, depletion, Ring polymers
File Description: STAMPA
Relation: volume:116; issue:21-22; firstpage:2911; lastpage:2926; numberofpages:16; journal:MOLECULAR PHYSICS; http://hdl.handle.net/11577/3395217; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85051118442
Authors: Tolbatov, Iogann, Marrone, Alessandro
Contributors: Tolbatov, Iogann, Marrone, Alessandro
Subject Terms: Density functional theory, Metallodrug, Dirhodium paddlewheel complexe, Diruthenium paddlewheel complexe, Nucleophilic protein site, mu-acetates
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000718045700007; volume:530; journal:INORGANICA CHIMICA ACTA; https://hdl.handle.net/11577/3508036; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85118541188
Authors: Tolbatov, Iogann, Marrone, Alessandro
Contributors: Tolbatov, Iogann, Marrone, Alessandro
Subject Terms: Transition metal complexe, Metallodrug, Metalloprotein, Computatio n, Density functional theory, Molecu l a r dynamics
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000718042500003; volume:530; journal:INORGANICA CHIMICA ACTA; https://hdl.handle.net/11577/3508035; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85118564376
Authors: Zhou, Ziyang, Seif, Abdolvahab, Pourhashem, Sepideh, Silvestrelli, Pier Luigi, Ambrosetti, Alberto, Mirzaee, Majid, Duan, Jizhou, Rashidi, Alimorad, Hou, Baorong
Contributors: Zhou, Ziyang, Seif, Abdolvahab, Pourhashem, Sepideh, Silvestrelli, Pier Luigi, Ambrosetti, Alberto, Mirzaee, Majid, Duan, Jizhou, Rashidi, Alimorad, Hou, Baorong
Subject Terms: corrosion resistance, density functional theory, graphene oxide@MXene 2D nanohybrid, silane functionalization, waterborne epoxy
File Description: STAMPA
Relation: info:eu-repo/semantics/altIdentifier/pmid/36321761; info:eu-repo/semantics/altIdentifier/wos/WOS:000880037900001; volume:14; issue:45; firstpage:51275; lastpage:51290; numberofpages:16; journal:ACS APPLIED MATERIALS & INTERFACES; https://hdl.handle.net/11577/3462160; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85141774849
Authors: Mohacek-Grosev V., Brljafa S., Skrabic M., Maric I., Blazek Bregovic V., Amendola V., Ropret P., Kvacek Blazevic A.
Contributors: Mohacek-Grosev, V., Brljafa, S., Skrabic, M., Maric, I., Blazek Bregovic, V., Amendola, V., Ropret, P., Kvacek Blazevic, A.
Subject Terms: Clean AuNP, Density functional theory, DLS, Glucosamine, SERS, UV–VIS, Gold, Gold Colloid, Metal Nanoparticle, Spectrum Analysis, Raman
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/pmid/34481250; info:eu-repo/semantics/altIdentifier/wos/WOS:000702793500011; volume:264; firstpage:120326; journal:SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY; http://hdl.handle.net/11577/3410714; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85114095734; https://doi.org/10.1016/j.saa.2021.120326
Authors: Mirzaee, M, Seif, A, Rashidi, A, Silvestrelli, PL, Zhou, ZY, Pourhashem, S, Duan, JZ, Gohari, MS
Contributors: Mirzaee, M, Seif, A, Rashidi, A, Silvestrelli, Pl, Zhou, Zy, Pourhashem, S, Duan, Jz, Gohari, Ms
Subject Terms: Hexagonal boron carbon nitride nanosheet, PDA, KH550, Epoxy coating, Corrosion resistance, Antifouling propertie, Density functional theory
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000881789000005; volume:10; issue:6; firstpage:108746; journal:JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING; https://hdl.handle.net/11577/3462158; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85141840909
Contributors: Flohe, L., Toppo, S., Orian, L.
Subject Terms: Density functional theory, Functional diversification, History of glutathione peroxidase, Kinetic mechanism, Model reaction, Molecular mechanism, Animal, Antioxidant, Glutathione Peroxidase, Hydrogen Peroxide, Oxidation-Reduction, Selenium
File Description: STAMPA
Relation: info:eu-repo/semantics/altIdentifier/pmid/35580774; info:eu-repo/semantics/altIdentifier/wos/WOS:000822966800001; volume:187; firstpage:113; lastpage:122; numberofpages:10; journal:FREE RADICAL BIOLOGY & MEDICINE; http://hdl.handle.net/11577/3451839; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85130871334
Authors: Carlotto S., Cojocariu I., Feyer V., Floreano L., Casarin M.
Contributors: Carlotto, S., Cojocariu, I., Feyer, V., Floreano, L., Casarin, M.
Subject Terms: Density functional theory, Molecular cluster model, Transition metal porphyrinato complexes
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000758779000001; volume:12; issue:2; firstpage:218; journal:NANOMATERIALS; http://hdl.handle.net/11577/3411275; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85122343967
Authors: Merino díez, Néstor, Garcia lekue, Aran, Carbonell sanromà, Eduard, Li, Jingcheng, Corso, Martina, Colazzo, Luciano, SEDONA, FRANCESCO, Sánchez portal, Daniel, Pascual, Jose I, De Oteyza, Dimas G.
Contributors: Merino díez, Néstor, Garcia lekue, Aran, Carbonell sanromà, Eduard, Li, Jingcheng, Corso, Martina, Colazzo, Luciano, Sedona, Francesco, Sánchez portal, Daniel, Pascual, Jose I, De Oteyza, Dimas G.
Subject Terms: Fermi level pinning, Ullmann coupling, dehydrogenation, density functional theory, graphene nanoribbon, on-surface synthesi, scanning, tunneling microscopy and spectroscopy
File Description: STAMPA
Relation: info:eu-repo/semantics/altIdentifier/pmid/29049879; info:eu-repo/semantics/altIdentifier/wos/WOS:000416878100113; volume:xxxxx; issue:xxxxx; firstpage:xxxxxxx; lastpage:xxxxxxx; numberofpages:xxxxx; journal:ACS NANO; http://hdl.handle.net/11577/3243289; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85035335199
Authors: Giannozzi P., Andreussi O., Brumme T., Bunau O., Buongiorno Nardelli M., Calandra M., Car R., Cavazzoni C., Ceresoli D., Cococcioni M., Colonna N., Carnimeo I., Dal Corso A., De Gironcoli S., Delugas P., Distasio R. A., Ferretti A., Floris A., Fratesi G., Fugallo G., Gebauer R., Gerstmann U., Giustino F., Gorni T., Jia J., Kawamura M., Ko H. -Y., Kokalj A., Kucukbenli E., Lazzeri M., Marsili M., Marzari N., Mauri F., Nguyen N. L., Nguyen H. -V., Otero-De-La-Roza A., Paulatto L., Ponce S., Rocca D., Sabatini R., Santra B., Schlipf M., Seitsonen A. P., Smogunov A., Timrov I., Thonhauser T., Umari P., Vast N., Wu X., Baroni S.
Contributors: Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A., De Gironcoli, S., Delugas, P., Distasio, R. A., Ferretti, A., Floris, A., Fratesi, G., Fugallo, G., Gebauer, R., Gerstmann, U., Giustino, F., Gorni, T., Jia, J., Kawamura, M., Ko, H. -Y., Kokalj, A., Kucukbenli, E., Lazzeri, M., Marsili, M., Marzari, N., Mauri, F., Nguyen, N. L., Nguyen, H. -V., Otero-De-La-Roza, A., Paulatto, L., Ponce, S., Rocca, D., Sabatini, R., Santra, B., Schlipf, M., Seitsonen, A. P., Smogunov, A., Timrov, I., Thonhauser, T., Umari, P., Vast, N., Wu, X., Baroni, S.
Subject Terms: density-functional perturbation theory, density-functional theory, frst-principles simulation, many-body perturbation theory
Relation: info:eu-repo/semantics/altIdentifier/pmid/29064822; info:eu-repo/semantics/altIdentifier/wos/WOS:000413705400001; volume:29; issue:46; firstpage:465901; journal:JOURNAL OF PHYSICS. CONDENSED MATTER; http://hdl.handle.net/11577/3327030; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85036470554; http://iopscience.iop.org/article/10.1088/1361-648X/aa8f79/pdf