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List of works by Ilaria Ciofini

A Qualitative Index of Spatial Extent in Charge-Transfer Excitations

scientific article published on 13 July 2011

A TD-DFT investigation of ground and excited state properties in indoline dyes used for dye-sensitized solar cells

scientific article published on 20 October 2009

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

scientific article published in June 2015

A novel density functional study of the ground state properties of a localized trinuclear copper(II,II,III) mixed-valence system

scientific article published on 01 October 2002

A theoretical spectroscopy investigation of bifunctional platinum-bridged diarylethenes

Absorption and emission spectra in gas-phase and solution using TD-DFT: Formaldehyde and benzene as case studies

Absorption and emission spectra of 1,8-naphthalimide fluorophores: A PCM-TD-DFT investigation

Absorption spectra of azobenzenes simulated with time-dependent density functional theory

Accurate Evaluation of Valence and Low-Lying Rydberg States with Standard Time-Dependent Density Functional Theory

scientific article published on 02 June 2007

Accurate simulation of optical properties in dyes

scientific article published on February 2009

Acetylacetone, an Interesting Anchoring Group for ZnO-Based Organic−Inorganic Hybrid Materials: A Combined Experimental and Theoretical Study

scientific article published on 22 February 2011

Anchoring groups for dyes in p-DSSC application: insights from DFT.

scientific article

Assessment of Functionals for TD-DFT Calculations of Singlet-Triplet Transitions

scientific article published on May 2010

Assessment of recently developed density functional approaches for the evaluation of the bond length alternation in polyacetylene

Assessment of several hybrid DFT functionals for the evaluation of bond length alternation of increasingly long oligomers

scientific article

Assessment of the ωB97 family for excited-state calculations

article published in 2010

Atypical Lone Pair-π Interaction with Quinone Methides in a Series of Imido-Ferrociphenol Anticancer Drug Candidates

scientific article published on 14 May 2019

Benchmark Study on the Triplet Excited-State Geometries and Phosphorescence Energies of Heterocyclic Compounds: Comparison Between TD-PBE0 and SAC-CI.

scientific article published in September 2014

Charge transfer excitations in TDDFT: A ghost-hunter index

scientific article published in August 2017

Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations

scientific article published on 26 August 2013

Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexes.

scientific article published in January 2018

Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study.

scientific article published in May 2017

Comparison of structural dynamics and coherence of d-d and MLCT light-induced spin state trapping

scientific article published on 24 April 2017

Comparison of theoretical approaches for computing the bond length alternation of polymethineimine

Complete structural and magnetic characterization of biological radicals in solution by an integrated quantum mechanical approach: glycyl radical as a case study

scientific article published in October 2004

Computational Insights into Excited-State Proton-Transfer Reactions in Azo and Azomethine Dyes

scientific article published on 12 November 2015

Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study

scientific article published in December 2014

Confinement Effects on UV-Visible Absorption Spectra: β-Carotene Inside Carbon Nanotube as a Test Case

scientific article published on 29 March 2013

Conformationally Gated Photoinduced Processes within Photosensitizer−Acceptor Dyads Based on Osmium(II) Complexes with Triarylpyridinio-Functionalized Terpyridyl Ligands: Insights from Theoretical Analysis

scientific article published on 01 July 2006

Copper–amyloid-β complex may catalyze peroxynitrite production in brain: evidence from molecular modeling

article

Cover Image

scientific article published on 21 April 2021

Density Functional Modeling of Double Exchange Interactions in Transition Metal Complexes. Calculation of the Ground and Excited State Properties of [Fe2(OH)3(tmtacn)2]2+

article published in 1998

Describing excited state intramolecular proton transfer in dual emissive systems: a density functional theory based analysis.

scientific article

Direct Spirocyclization from Keto-sulfonamides: An Approach to Azaspiro Compounds

scientific article published on 20 September 2017

Discriminating role of bases in diketonate copper(I)-catalyzed C-O couplings: phenol versus diarylether.

scientific article published on 15 February 2013

Double-Hybrid Functionals and Tailored Basis Set: Fullerene (C60) Dimer and Isomers as Test Cases

scientific article published on 12 November 2019

EPR, ENDOR, and HYSCORE Study of the Structure and the Stability of Vanadyl−Porphyrin Complexes Encapsulated in Silica: Potential Paramagnetic Biomarkers for the Origin of Life

scientific article published on 01 March 2010

Effect of self-interaction error in the evaluation of the bond length alternation in trans-polyacetylene using density-functional theory

scientific article published on 01 September 2005

Effect of solvent and additives on the open-circuit voltage of ZnO-based dye-sensitized solar cells: a combined theoretical and experimental study

scientific article published on 15 October 2010

Electron Storage System Based on a Two-Way Inversion of Redox Potentials

scientific article published on 09 March 2020

Electrostatic Embedding To Model the Impact of Environment on Photophysical Properties of Molecular Crystals: A Self-Consistent Charge Adjustment Procedure

scientific article

Emissive Azobenzenes Delivered on a Silver Coordination Polymer

scientific article published on 16 November 2018

Ethylene dimerization catalyzed by mixed phosphine-iminophosphorane nickel(II) complexes: a DFT investigation

scientific article published on 28 November 2012

Evaluating push-pull dye efficiency using TD-DFT and charge transfer indices.

scientific article published in December 2013

Evidence for a Cooperative Mechanism Involving Two Palladium(0) Centers in the Oxidative Addition of Iodoarenes.

scientific article

Excited state tracking during the relaxation of coordination compounds

scientific article published on 23 February 2019

Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study

scientific article published on 11 April 2013

Excited-State Proton Transfer and Intramolecular Charge Transfer in 1,3-Diketone Molecules.

scientific article published on 11 January 2016

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

scientific article published on September 2010

Exploring the metric of excited state proton transfer reactions

scientific article published on 5 December 2013

Extensive TD-DFT investigation of the first electronic transition in substituted azobenzenes

article

Facile One-Pot Synthesis of Ruthenium(II) Quaterpyridine-Based Photosensitizers for Photocatalyzed Hydrogen Production.

scientific article

Fast and Reliable Theoretical Determination of pKa* for Photoacids

First Principles Modeling of Eosin-Loaded ZnO Films: A Step toward the Understanding of Dye-Sensitized Solar Cell Performances

scientific article published on 01 October 2009

First-Principles Modeling of Dye-Sensitized Solar Cells: Challenges and Perspectives

scientific article published on 12 April 2012

First-principle molecular dynamics of the Berry pseudorotation: Insights on 19F NMR in SF4

Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation

article

Following the density evolution using real time density functional theory and density based indexes: Application to model push–pull molecules

scientific article published on 29 June 2022

Free Energy Profiles of Proton Transfer Reactions: Density Functional Benchmark from Biased Ab Initio Dynamics

scientific article published on 07 February 2022

How are the charge transfer descriptors affected by the quality of the underpinning electronic density?

scientific article published on 10 January 2018

Impact of Vibronic Couplings on Perceived Colors: Two Anthraquinones as a Working Example

scientific article published on 30 January 2012

Improving the heterointerface in hybrid organic-inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations

scientific article published on 30 April 2020

Interfacial Engineering through Chloride-Functionalized Self-Assembled Monolayers for High-Performance Perovskite Solar Cells

scientific article published on 20 December 2019

Intermolecular proton shuttling in excited state proton transfer reactions: insights from theory

scientific article published in May 2014

Intramolecular Spin Alignment in Photomagnetic Molecular Devices: A Theoretical Study

scientific article published on 01 January 2007

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

scientific article published in October 2009

Intrinsic and dynamical reaction pathways of an excited state proton transfer.

scientific article published on 12 January 2015

Investigation of the bulk and surface properties of CdSe: insights from theory

scientific article published on 01 November 2014

Is There Still Room for Parameter Free Double Hybrids? Performances of PBE0-DH and B2PLYP over Extended Benchmark Sets.

scientific article published on 12 July 2013

Kinetics of Multielectron Transfers and Redox-Induced Structural Changes in N-Aryl-Expanded Pyridiniums: Establishing Their Unusual, Versatile Electrophoric Activity.

scientific article published on 17 August 2015

Low-Temperature Preparation of Ag-Doped ZnO Nanowire Arrays, DFT Study, and Application to Light-Emitting Diode

scientific article published on 2 June 2015

Mechanism of the Palladium-Catalyzed Homocoupling of Arylboronic Acids: Key Involvement of a Palladium Peroxo Complex

scientific article published in 2006

Metrics for Molecular Electronic Excitations: A Comparison between Orbital- and Density-Based Descriptors.

scientific article published on 12 September 2017

Modeling Dye-Sensitized Solar Cells: From Theory to Experiment.

scientific article published on 18 March 2013

Modeling ZnO phases using a periodic approach: From bulk to surface and beyond

scientific article published on 01 July 2009

Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach

scientific article published on 5 January 2016

Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine

scientific article published on 03 November 2020

Modelling photophysical properties of metal-organic frameworks: a density functional theory based approach

scientific article published in September 2016

Molecular dyads of ruthenium(II)- or osmium(II)-bis(terpyridine) chromophores and expanded pyridinium acceptors: equilibration between MLCT and charge-separated excited states

scientific article published on 3 October 2013

Morphological and charge transport properties of amorphous and crystalline P3HT and PBTTT: insights from theory

scientific article published in July 2015

Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost

scientific article published on 24 April 2017

Multifrequency EPR study and density functional g-tensor calculations of persistent organorhenium radical complexes

scientific article published on September 2002

Multiple Roles of Isocyanides in Palladium-Catalyzed Imidoylative Couplings: A Mechanistic Study.

scientific article published on 8 September 2016

Non-radiative decay paths in rhodamines: new theoretical insights

scientific article published on 27 August 2014

Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists.

scientific article published on 5 August 2016

On the Absorption Spectra of Recently Synthesized Carbonyl Dyes: TD-DFT Insights

On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies

scientific article published on 26 May 2010

On the TD-DFT UV/vis spectra accuracy: the azoalkanes

Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme

Pd-Catalyzed Homocoupling Reaction of Arylboronic Acid: Insights from Density Functional Theory†

scientific article published on 01 December 2008

Performance of the τ-dependent functionals in predicting the magnetic coupling of ionic antiferromagnetic insulators

scientific article published on 01 February 2004

Phosphorescent Binuclear Iridium Complexes Based on Terpyridine–Carboxylate: An Experimental and Theoretical Study

scientific article published on 10 August 2011

Photoinduced Electron Transfer in Os(terpyridine)-biphenylene-(bi)pyridinium Assemblies

scientific article published on 23 April 2012

Photoinduced intramolecular electron transfer in ruthenium and osmium polyads: insights from theory

scientific article

Photoinduced processes within compact dyads based on triphenylpyridinium-functionalized bipyridyl complexes of ruthenium(II).

scientific article published in June 2005

Photophysical properties of 8-hydroxyquinoline-5-sulfonic acid as a function of the pH: a TD-DFT investigation

scientific article published in May 2010

Photophysical properties of NIR-emitting fluorescence probes: insights from TD-DFT

scientific article published on 04 April 2013

Piano-stool d 6 -rhodium(III) complexes of chelating pyridine-based ligands and their papain bioconjugates for the catalysis of transfer hydrogenation of aryl ketones in aqueous medium

Rationally designed ruthenium complexes for 1- and 2-photon photodynamic therapy

scientific article published on 26 June 2020

Reaching optimal light-induced intramolecular spin alignment within photomagnetic molecular device prototypes.

scientific article published in January 2008

Red-light-driven photocatalytic hydrogen evolution using a ruthenium quaterpyridine complex

scientific article published in June 2015

Revealing the Origins of Mechanically Induced Fluorescence Changes in Organic Molecular Crystals.

scientific article published on 29 May 2018

Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range-separated hybrid functionals

scientific article published in April 2008

Single-step versus stepwise two-electron reduction of polyarylpyridiniums: insights from the steric switching of redox potential compression

scientific article published on 26 January 2012

Small Basis Set Allowing the Recovery of Dispersion Interactions with Double-Hybrid Functionals

scientific article published on 12 April 2019

Solvent tuned single molecule dual emission in protic solvents: effect of polarity and H-bonding

scientific article published on 01 January 2015

Solvent-tuned dual emission: a structural and electronic interplay highlighting a novel planar ICT (OPICT)

scientific article published on 01 March 2015

Spectral signature of a Ru(ii, iii, iv) complex: a combined experimental and theoretical investigation

scientific article published on 14 February 2013

Supramolecular Anchoring of NCN-Pincer Palladium Complexes into a β-Barrel Protein Host: Molecular-Docking and Reactivity Insights

TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids

article

TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes

scientific article published on 23 May 2011

The nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexes

scientific article published on 01 July 2014

Theoretical Insights on O2and CO Adsorption on Neutral and Positively Charged Gold Clusters

scientific article published on 01 June 2006

Theoretical Investigation of Hole Transporter Materials for Energy Devices

Theoretical Procedure for Optimizing Dye-Sensitized Solar Cells: From Electronic Structure to Photovoltaic Efficiency

scientific article published on 04 May 2011

Theoretical approaches for predicting the color of rigid dyes in solution

scientific article published on 10 March 2017

Theoretical insights into branched and fused expanded pyridiniums by the means of density functional theory

scientific article published on August 2010

Theoretical insights on acceptor-donor dyads for organic photovoltaics

scientific article published on 24 November 2020

Theoretical investigation of the conformational behaviour of N-phenylbenzohydroxamic acid in solution

scientific article published in October 2004

Theoretical study of absorption and emission properties of green and yellow emitting iridium(III) complexes

scientific article published on 28 September 2011

Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory

Tictoid expanded pyridiniums: assessing structural, electrochemical, electronic, and photophysical features

scientific article published on 24 July 2012

Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins

article

Transition-Metal-Free α-Arylation of Enolizable Aryl Ketones and Mechanistic Evidence for a Radical Process

article

Understanding Aggregation-Induced Emission in Molecular Crystals: Insights from Theory

Understanding the redox properties of dinuclear ruthenium(II) complexes by a joint experimental and theoretical analysis.

scientific article published on 12 February 2013

Unveiling the Reactivity of a Synthetic Mimic of the Oxygen Evolving Complex.

scientific article

Using Density Based Indexes and Wave Function Methods for the Description of Excited States: Excited State Proton Transfer Reactions as a Test Case.

scientific article published on 12 December 2017

Using density based indexes to characterize excited states evolution

scientific article published on 14 December 2018

Verdict: Time-Dependent Density Functional Theory "Not Guilty" of Large Errors for Cyanines

scientific article published on 14 March 2012

Vibrational analysis of glycine radical: a comparative ab initio static and dynamic study.

scientific article

Visible spectrum of naphthazarin investigated through Time-Dependent Density Functional Theory

scholarly article by Denis Jacquemin et al published June 2010 in Chemical Physics Letters

What is the “best” atomic charge model to describe through-space charge-transfer excitations?

scientific article published on 16 March 2012

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