List of works - Silvia Carlotto

A Theoretical Study of the Occupied and Unoccupied Electronic Structure of High- and Intermediate-Spin Transition Metal Phthalocyaninato (Pc) Complexes: VPc, CrPc, MnPc, and FePc

scientific article published on 28 December 2020

Ab initio modeling of CW-ESR spectra of the double spin labeled peptide Fmoc-(Aib-Aib-TOAC)2-Aib-OMe in acetonitrile.

scientific article published on 21 February 2007

An integrated approach for the interpretation of emission fluorescence of DMABN-Crown derivatives in polar environments

Antenna triplet DFT calculations to drive the design of luminescent Ln3+ complexes

scientific article published on 01 October 2020

Charge transfer in model bioinspired carotene-porphyrin dyads

scientific article published on 05 April 2012

Comparative Experimental and Theoretical Study of the C and O K-Edge X-ray Absorption Spectroscopy in Three Highly Popular, Low Spin Organoiron Complexes: [Fe(CO)5], [(η5-C5H5)Fe(CO)(μ-CO)]2, and [(η5-C5H5)2Fe]

scientific article published on 22 November 2019

Comparative Experimental and Theoretical Study of the Fe L2,3-Edges X-ray Absorption Spectroscopy in Three Highly Popular, Low-Spin Organoiron Complexes: [Fe(CO)5], [(η5-C5H5)Fe(CO)(μ-CO)]2, and [(η5-C5H5)2Fe]

scientific article published on 18 April 2019

Coordinative unsaturated CuI entities are crucial intermediates governing cell internalization of copper. A combined experimental ESI-MS and DFT study

scientific article published on 28 October 2019

Correction: New light on an old debate: does the RCN-PtCl2 bond include any back-donation? RCN ← PtCl2 backbonding vs. the IR νC[triple bond, length as m-dash]N blue-shift dichotomy in organonitriles-platinum(ii) complexes. A thorough density functi

scientific article published on 27 August 2019

Dimers of polar chromophores in solution: role of excitonic interactions in one- and two-photon absorption properties

scientific article

Electronic structure of CuTPP and CuTPP(F) complexes: a combined experimental and theoretical study II.

scientific article published on 14 July 2016

Electronic structures of CuTPP and CuTPP(F) complexes. A combined experimental and theoretical study I.

scientific article

Energetics of CO oxidation on lanthanide-free perovskite systems: the case of Co-doped SrTiO3.

scientific article published on 29 November 2016

Evaluation of translational friction coefficients of macroscopic probes in nematic liquid crystals.

scientific article published in April 2008

In silico interpretation of cw-ESR at 9 and 95 GHz of mono- and bis- TOAC-labeled Aib-homopeptides in fluid and frozen acetonitrile.

scientific article published on 14 October 2011

L2,3-edges absorption spectra of a 2D complex system: a theoretical modelling.

scientific article published in October 2016

Multipolar symmetric squaraines with large two-photon absorption cross-sections in the NIR region.

scientific article published on 31 May 2011

Multireference Ab Initio Investigation on Ground and Low-Lying Excited States: Systematic Evaluation of J-J Mixing in a Eu3+ Luminescent Complex

scientific article published on 15 December 2020

New light on an old debate: does the RCN-PtCl2 bond include any back-donation? RCN←PtCl2 backbonding vs. the IR νC[triple bond, length as m-dash]N blue-shift dichotomy in organonitriles-platinum(ii) complexes. A thorough density functional theory -

scientific article published on 09 August 2019

On-surface synthesis of extended linear graphyne molecular wires by protecting the alkynyl group

scientific article published on 19 May 2020

Reaction of Copper(II) Chloroacetate with Pyrazole. Synthesis of a One-Dimensional Coordination Polymer and Unexpected Dehydrochlorination Reaction

Substrate involvement in dioxygen bond dissociation catalysed by iron phthalocyanine supported on Ag(100)

scientific article published on 01 August 2018

The electronic properties of three popular high spin complexes [TM(acac)3, TM = Cr, Mn, and Fe] revisited: an experimental and theoretical study.

scientific article published on 4 September 2017

Theoretical investigation of the open circuit voltage: P3HT/9,9'-bisfluorenylidene derivative devices

scientific article published on 18 June 2014

Theoretical modeling of the L2,3-edge X-ray absorption spectra of Mn(acac)2 and Co(acac)2 complexes

scientific article published on 22 December 2015

Unraveling solvent-driven equilibria between alpha- and 3(10)-helices through an integrated spin labeling and computational approach.

scientific article published on 18 August 2007

List of works by Silvia Carlotto