about
Assessment of several hybrid DFT functionals for the evaluation of bond length alternation of increasingly long oligomers.Kinetics of Multielectron Transfers and Redox-Induced Structural Changes in N-Aryl-Expanded Pyridiniums: Establishing Their Unusual, Versatile Electrophoric Activity.Accurate simulation of optical properties in dyes.Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists.Multifrequency EPR study and density functional g-tensor calculations of persistent organorhenium radical complexes.On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies.Assessment of Functionals for TD-DFT Calculations of Singlet-Triplet Transitions.Is There Still Room for Parameter Free Double Hybrids? Performances of PBE0-DH and B2PLYP over Extended Benchmark Sets.Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study.Modeling Dye-Sensitized Solar Cells: From Theory to Experiment.Confinement Effects on UV-Visible Absorption Spectra: β-Carotene Inside Carbon Nanotube as a Test Case.Comparison of structural dynamics and coherence of d-d and MLCT light-induced spin state trapping.Effect of solvent and additives on the open-circuit voltage of ZnO-based dye-sensitized solar cells: a combined theoretical and experimental study.Expanded pyridiniums: bis-cyclization of branched pyridiniums into their fused polycyclic and positively charged derivatives--assessing the impact of pericondensation on structural, electrochemical, electronic, and photophysical features.Theoretical insights into branched and fused expanded pyridiniums by the means of density functional theory.Photophysical properties of 8-hydroxyquinoline-5-sulfonic acid as a function of the pH: a TD-DFT investigation.A TD-DFT investigation of ground and excited state properties in indoline dyes used for dye-sensitized solar cells.Intramolecular spin alignment within mono-oxidized and photoexcited anthracene-based pi radicals as prototypical photomagnetic molecular devices: relationships between electrochemical, photophysical, and photochemical control pathways.Molecular dyads of ruthenium(II)- or osmium(II)-bis(terpyridine) chromophores and expanded pyridinium acceptors: equilibration between MLCT and charge-separated excited states.Ethylene dimerization catalyzed by mixed phosphine-iminophosphorane nickel(II) complexes: a DFT investigation.Discriminating role of bases in diketonate copper(I)-catalyzed C-O couplings: phenol versus diarylether.Exploring the metric of excited state proton transfer reactions.Tictoid expanded pyridiniums: assessing structural, electrochemical, electronic, and photophysical features.Photoinduced intramolecular electron transfer in ruthenium and osmium polyads: insights from theory.Theoretical investigation of the conformational behaviour of N-phenylbenzohydroxamic acid in solution.Complete structural and magnetic characterization of biological radicals in solution by an integrated quantum mechanical approach: glycyl radical as a case study.Verdict: Time-Dependent Density Functional Theory "Not Guilty" of Large Errors for Cyanines.Vibrational analysis of glycine radical: a comparative ab initio static and dynamic study.Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach.Theoretical study of absorption and emission properties of green and yellow emitting iridium(III) complexes.Reaching optimal light-induced intramolecular spin alignment within photomagnetic molecular device prototypes.Photoinduced processes within compact dyads based on triphenylpyridinium-functionalized bipyridyl complexes of ruthenium(II).Multiple Roles of Isocyanides in Palladium-Catalyzed Imidoylative Couplings: A Mechanistic Study.Excited-State Proton Transfer and Intramolecular Charge Transfer in 1,3-Diketone Molecules.A family of Ru(II) complexes built on a novel sexipyridine building block: synthesis, photophysical properties and the rare structural characterization of a triruthenium species.Describing excited state intramolecular proton transfer in dual emissive systems: a density functional theory based analysis.Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study.Intermolecular proton shuttling in excited state proton transfer reactions: insights from theory.Single-step versus stepwise two-electron reduction of polyarylpyridiniums: insights from the steric switching of redox potential compression.Metrics for Molecular Electronic Excitations: A Comparison between Orbital- and Density-Based Descriptors.
P50
Q34517910-1BC93E60-2D2B-4BC7-881E-3C06DD17765CQ35747808-D44A85C2-CE7D-481C-8BD7-F0FC6FCEE933Q38452510-406F6D8D-1A92-419E-96DE-892D36C9F86BQ38834220-82553C17-A38A-458F-8FAC-2051E307FA38Q39613759-FFD78865-4823-48DD-BEA6-EE99ABBED20CQ40264903-AEEA2B2C-1FCD-440B-AA85-8C7B0712C6EAQ40265160-1924285D-C29C-4ED3-96B3-CE02ADF3B531Q40302885-0850D2A4-36CF-45E6-B4EA-DF499EEB68B8Q40303803-836481FC-F75C-430A-A052-B659FE40918CQ40624112-B408BD14-B112-47A5-8C33-0AEBA5D67FB8Q40634225-F4A91D77-9F06-4468-A108-A1233421C1B8Q41671130-F83E89CE-7089-4888-8612-8D242C92A474Q42678619-9F881ABC-70D1-4E40-85A8-2E27AA28D418Q42935417-3CFE8639-D2B8-4D1F-9CC0-54CD3865A16CQ42940686-48D67DAD-2A5E-4D38-8D39-E6F1F728BF13Q43094061-17BC6B78-18CA-49A3-9DA9-53771403077DQ43213632-BFB8187E-0C0F-4C97-8562-550D3B65672AQ43271580-2E0417A6-E579-4248-B1F8-517487824DBDQ43477212-98E91E9D-BC3E-4838-8F36-5EAEBDD195F6Q43577130-4697392E-8A64-4931-A25D-C120120F9C47Q43664414-9B1014DE-BB8F-409C-971D-6A8B7DA95AA6Q43684884-792F6949-4010-418A-896F-5C6DE351EC62Q44537814-0CC40D8E-8C09-4E6E-B9EB-089A9B90C287Q45028866-DA5F59EE-C4AF-47FA-B8BC-B616D60AF3C8Q45057956-D5BB57B3-3662-432F-A432-A62652439026Q45097679-78C5C3A7-BD1A-49BB-97CF-11154C8268E9Q45299109-3DC5BC71-D490-4A16-9BC3-A7A4437C2B9EQ46002978-651E2493-4370-4FDF-A4CF-2AD718917B75Q46111433-3B43AA2D-ED98-4DCE-BE6E-40712ECA7311Q46227804-05DE6218-BF8D-4810-834C-BE57BEE51848Q46240347-76C29501-A6CA-49ED-85A4-1BA40876CED5Q46431311-A814A485-4AD7-456A-BA09-7639156AC11EQ46492174-51AE1085-663F-470D-A284-71059716BEE5Q46612574-4324AD4B-FD5B-4947-A691-083847497EA8Q46720347-49E8EB68-1BA1-4F3C-9996-C983BAEE533AQ46840735-69265F34-1EA2-43CF-9BD2-62FF75D7F315Q46889980-89AE385F-2E7E-43E7-99B4-BC91253764B0Q46913321-CC6E4753-1386-4220-9C0D-BE61D2C38C78Q46981241-3D1990DF-5C38-4C02-8D99-326ABE546677Q47998062-D39121C9-DBB5-4283-9A64-2DCD353C6167
P50
description
hulumtuese
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Ilaria Ciofini
@ast
Ilaria Ciofini
@en
Ilaria Ciofini
@es
Ilaria Ciofini
@nl
Ilaria Ciofini
@sl
type
label
Ilaria Ciofini
@ast
Ilaria Ciofini
@en
Ilaria Ciofini
@es
Ilaria Ciofini
@nl
Ilaria Ciofini
@sl
prefLabel
Ilaria Ciofini
@ast
Ilaria Ciofini
@en
Ilaria Ciofini
@es
Ilaria Ciofini
@nl
Ilaria Ciofini
@sl
P106
P1153
6602091733
P21
P2456
P31
P496
0000-0002-5391-4522