List of works - Luca Bertini

A sterically stabilized FeI-FeI semi-rotated conformation of [FeFe] hydrogenase subsite model

scientific article published on 01 January 2015

Anomalous Intrinsic Fluorescence of HCl and NaOH Aqueous Solutions

scientific article published on 11 November 2019

Bromoperoxidase activity of amavadin dissected: a DFT investigation

scientific article published on 14 November 2013

CO Disrupts the Reduced H-Cluster of FeFe Hydrogenase. A Combined DFT and Protein Film Voltammetry Study

scientific article published on 27 January 2011

Catalytic Mechanism of Fungal Lytic Polysaccharide Monooxygenases Investigated by First-Principles Calculations.

scientific article

Chemical information from the source function

article by Carlo Gatti et al published 19 February 2003 in Journal of Computational Chemistry

Chemical insight into electron density and wave functions: software developments and applications to crystals, molecular complexes and materials science

scholarly article by Luca Bertini et al published 9 January 2007 in Theoretical Chemistry Accounts

Computational Investigation on the Spectroscopic Properties of Thiophene Based Europium β-Diketonate Complexes

scientific article published on 01 February 2014

Copper reduction and dioxygen activation in Cu-amyloid beta peptide complexes: insight from molecular modelling

scientific article published on 01 November 2018

DFT characterization of key intermediates in thiols oxidation catalyzed by amavadin

scientific article published on 31 May 2011

DFT dissection of the reduction step in H2 catalytic production by [FeFe]-hydrogenase-inspired models: can the bridging hydride become more reactive than the terminal isomer?

scientific article published on 11 September 2015

DFT/TDDFT exploration of the potential energy surfaces of the ground state and excited states of Fe2(S2C3H6)(CO)6: a simple functional model of the [FeFe] hydrogenase active site

scientific article published in May 2009

Functionally relevant interplay between the Fe(4)S(4) cluster and CN(-) ligands in the active site of [FeFe]-hydrogenases.

scientific article

Guest-framework interaction in type I inorganic clathrates with promising thermoelectric properties: on the ionic versus neutral nature of the alkaline-earth metal guest A in A8Ga16Ge30 (A=Sr, Ba).

scientific article

Inhibitors of the Cdc34 acidic loop: A computational investigation integrating molecular dynamics, virtual screening and docking approaches.

scientific article published on 9 May 2014

Insights into the mechanism of electrocatalytic hydrogen evolution mediated by Fe2(S2C3H6)(CO)6: the simplest functional model of the Fe-hydrogenase active site

scientific article published on 01 January 2007

Interaction of the H-Cluster of FeFe Hydrogenase with Halides

scientific article published on 28 March 2018

Interstitial Zn Atoms Do the Trick in Thermoelectric Zinc Antimonide, Zn4Sb3: A Combined Maximum Entropy Method X-ray Electron Density and Ab Initio Electronic Structure Study

scientific article published on 01 August 2004

Mechanistic Insight into Electrocatalytic H2 Production by [Fe2(CN){μ-CN(Me)2}(μ-CO)(CO)(Cp)2]: Effects of Dithiolate Replacement in [FeFe] Hydrogenase Models.

scientific article

Nanostructured Co1−xNix(Sb1−yTey)3 skutterudites: Theoretical modeling, synthesis and thermoelectric properties

Nanostructured Co1−xNixSb3 skutterudites: Synthesis, thermoelectric properties, and theoretical modeling

article published in 2003

On the propagation of the OH radical produced by Cu-amyloid beta peptide model complexes. Insight from molecular modelling

scientific article published on 14 October 2020

Photocatalytic Hydrogen Evolution Driven by [FeFe] Hydrogenase Models Tethered to Fluorene and Silafluorene Sensitizers

scientific article published on 02 December 2016

Photoinhibition of FeFe Hydrogenase

Photophysical Properties of S, Se and Te-Substituted Deoxyguanosines: Insight into Their Ability To Act as Chemotherapeutic Agents.

scientific article published on 23 December 2016

Quantum mechanical methods for the investigation of metalloproteins and related bioinorganic compounds

scientific article published on 01 January 2014

Reactivity of the excited states of the H-cluster of FeFe hydrogenases.

scientific article published on 20 September 2016

Silicon-Heteroaromatic [FeFe] hydrogenase model complexes: insight into protonation, electrochemical properties, and molecular structures

scientific article published on 17 February 2015

Speciation of copper-peptide complexes in water solution using DFTB and DFT approaches: case of the [Cu(HGGG)(Py)] complex

scientific article published on 23 May 2012

Structure and energetics of Fe2(CO)8 singlet and triplet electronic states

scientific article published on 08 November 2007

The impact of the actual geometrical structure of a thermoelectric material on its electronic transport properties: The case of doped skutterudite systems

article

The local form of the source function as a fingerprint of strong and weak intra- and intermolecular interactions

Time-dependent density functional theory study of Fe2(CO)9 low-lying electronic excited states

scientific article published on 01 November 2006

Unsensitized photochemical hydrogen production catalyzed by diiron hydrides.

scientific article published on 27 February 2012

List of works by Luca Bertini

A sterically stabilized FeI-FeI semi-rotated conformation of [FeFe] hydrogenase subsite model

Anomalous Intrinsic Fluorescence of HCl and NaOH Aqueous Solutions

Bromoperoxidase activity of amavadin dissected: a DFT investigation

CO Disrupts the Reduced H-Cluster of FeFe Hydrogenase. A Combined DFT and Protein Film Voltammetry Study

Catalytic Mechanism of Fungal Lytic Polysaccharide Monooxygenases Investigated by First-Principles Calculations.

Chemical information from the source function

Chemical insight into electron density and wave functions: software developments and applications to crystals, molecular complexes and materials science

Computational Investigation on the Spectroscopic Properties of Thiophene Based Europium β-Diketonate Complexes

Copper reduction and dioxygen activation in Cu-amyloid beta peptide complexes: insight from molecular modelling

DFT characterization of key intermediates in thiols oxidation catalyzed by amavadin

DFT dissection of the reduction step in H2 catalytic production by [FeFe]-hydrogenase-inspired models: can the bridging hydride become more reactive than the terminal isomer?

DFT/TDDFT exploration of the potential energy surfaces of the ground state and excited states of Fe2(S2C3H6)(CO)6: a simple functional model of the [FeFe] hydrogenase active site

Functionally relevant interplay between the Fe(4)S(4) cluster and CN(-) ligands in the active site of [FeFe]-hydrogenases.

Guest-framework interaction in type I inorganic clathrates with promising thermoelectric properties: on the ionic versus neutral nature of the alkaline-earth metal guest A in A8Ga16Ge30 (A=Sr, Ba).

Inhibitors of the Cdc34 acidic loop: A computational investigation integrating molecular dynamics, virtual screening and docking approaches.

Insights into the mechanism of electrocatalytic hydrogen evolution mediated by Fe2(S2C3H6)(CO)6: the simplest functional model of the Fe-hydrogenase active site

Interaction of the H-Cluster of FeFe Hydrogenase with Halides

Interstitial Zn Atoms Do the Trick in Thermoelectric Zinc Antimonide, Zn4Sb3: A Combined Maximum Entropy Method X-ray Electron Density and Ab Initio Electronic Structure Study

Mechanistic Insight into Electrocatalytic H2 Production by [Fe2(CN){μ-CN(Me)2}(μ-CO)(CO)(Cp)2]: Effects of Dithiolate Replacement in [FeFe] Hydrogenase Models.

Nanostructured Co1−xNix(Sb1−yTey)3 skutterudites: Theoretical modeling, synthesis and thermoelectric properties

Nanostructured Co1−xNixSb3 skutterudites: Synthesis, thermoelectric properties, and theoretical modeling

On the propagation of the OH radical produced by Cu-amyloid beta peptide model complexes. Insight from molecular modelling

Photocatalytic Hydrogen Evolution Driven by [FeFe] Hydrogenase Models Tethered to Fluorene and Silafluorene Sensitizers

Photoinhibition of FeFe Hydrogenase

Photophysical Properties of S, Se and Te-Substituted Deoxyguanosines: Insight into Their Ability To Act as Chemotherapeutic Agents.

Quantum mechanical methods for the investigation of metalloproteins and related bioinorganic compounds

Reactivity of the excited states of the H-cluster of FeFe hydrogenases.

Silicon-Heteroaromatic [FeFe] hydrogenase model complexes: insight into protonation, electrochemical properties, and molecular structures

Speciation of copper-peptide complexes in water solution using DFTB and DFT approaches: case of the [Cu(HGGG)(Py)] complex

Structure and energetics of Fe2(CO)8 singlet and triplet electronic states

The impact of the actual geometrical structure of a thermoelectric material on its electronic transport properties: The case of doped skutterudite systems

The local form of the source function as a fingerprint of strong and weak intra- and intermolecular interactions

Time-dependent density functional theory study of Fe2(CO)9 low-lying electronic excited states

Unsensitized photochemical hydrogen production catalyzed by diiron hydrides.