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List of works by Alessandro Troisi

A Realistic Description of the Charge Carrier Wave Function in Microcrystalline Polymer Semiconductors

scientific article published on 01 August 2009

A computational study of the competing reaction mechanisms of the photo-catalytic reduction of CO2 on anatase(101).

scientific article published in September 2016

A map of high-mobility molecular semiconductors.

scientific article published on 11 September 2017

A method to rapidly predict the charge injection rate in dye sensitized solar cells

scientific article published on 16 March 2010

A predictive theory of charge separation in organic photovoltaics interfaces

A rate constant expression for charge transfer through fluctuating bridges

A very general rate expression for charge hopping in semiconducting polymers

scientific article published on 01 May 2015

Absolute Rate of Charge Separation and Recombination in a Molecular Model of the P3HT/PCBM Interface

Adsorption and electron injection of the N3 metal–organic dye on the TiO2 rutile (110) surface ⬇️

scientific article published on October 23, 2012

Agent-Based Modeling for the 2D Molecular Self-Organization of Realistic Molecules ⬇️

scientific article published on August 12, 2010

All-Atom Numerical Studies of Self-Assembly of Zwitterionic Peptide Amphiphiles

An ad hoc tight binding method to study the electronic structure of semiconducting polymers

An agent-based approach for modeling molecular self-organization

scientific article

An artificial intelligence approach for modeling molecular self-assembly: agent-based simulations of rigid molecules

scientific article published in July 2009

An expression for the bridge-mediated electron transfer rate in dye-sensitized solar cells

scientific article published on 10 March 2014

Band structure of the four pentacene polymorphs and effect on the hole mobility at low temperature

article

Calculation of rates of exciton dissociation into hot charge-transfer states in model organic photovoltaic interfaces

scholarly article in Physical Review B, vol. 88 no. 20, November 2013

Charge Diffusion in Semiconducting Polymers: Analytical Relation between Polymer Rigidity and Time Scales for Intrachain and Interchain Hopping

scientific article published on 23 July 2014

Charge Dynamics in Organic Photovoltaic Materials: Interplay between Quantum Diffusion and Quantum Relaxation

Charge Injection Rates in Hybrid Nanosilicon–Polythiophene Bulk Heterojunction Solar Cells

Charge Transport in Self-Assembled Semiconducting Organic Layers: Role of Dynamic and Static Disorder

Charge Transport in Semiconductors with Multiscale Conformational Dynamics

scientific article published in Physical Review Letters

Charge dynamics through pi-stacked arrays of conjugated molecules: effect of dynamic disorder in different transport/transfer regimes

article

Charge generation mechanism in organic solar cells

article

Charge transport in high mobility molecular semiconductors: classical models and new theories ⬇️

scientific article published on March 15, 2011

Charge transport in organic crystals: role of disorder and topological connectivity

scientific article published on August 2010

Charge transport perpendicular to the high mobility plane in organic crystals: Bandlike temperature dependence maintained despite hundredfold anisotropy

article

Charge-Transport Regime of Crystalline Organic Semiconductors: Diffusion Limited by Thermal Off-Diagonal Electronic Disorder

scientific article published in Physical Review Letters

Chiral semiconductor phases: the optically pure D3[M(III)(S,S-EDDS)]2 (D=TTF, TSF) family

scientific article

Chromophore-Dependent Intramolecular Exciton-Vibrational Coupling in the FMO Complex: Quantification and Importance for Exciton Dynamics.

scientific article published on 9 October 2017

Computational Study of the Structure and Charge-Transfer Parameters in Low-Molecular-Mass P3HT

scientific article published on 01 July 2009

Conformational Molecular Rectifiers

Construction of electronic diabatic states within a molecular orbital scheme

Continuum and atomistic description of excess electrons in TiO2.

scientific article published on 25 January 2016

Determination of kinetic parameters of enantiomerization of benzothiadiazines by DCXplorer

scientific article published on October 2010

Developing Consistent Molecular Dynamics Force Fields for Biological Chromophores via Force Matching

scientific article published on 03 January 2019

Developing accurate molecular mechanics force fields for conjugated molecular systems

scientific article published on 9 September 2015

Direct Optical Generation of Long-Range Charge-Transfer States in Organic Photovoltaics

scientific article published on 16 July 2014

Does the Donor-π-Acceptor Character of Dyes Improve the Efficiency of Dye-Sensitized Solar Cells?

scientific article published on 19 July 2016

Dynamic disorder in molecular semiconductors: Charge transport in two dimensions ⬇️

scientific article published on January 21, 2011

Dynamic nature of the intramolecular electronic coupling mediated by a solvent molecule: a computational study

scientific article published in February 2004

Dynamics of the Excitonic Coupling in Organic Crystals

scientific article published in Physical Review Letters

Dynamics of the Intermolecular Transfer Integral in Crystalline Organic Semiconductors

article

Effect of Infrared Pulse Excitation on the Bound Charge-Transfer State of Photovoltaic Interfaces.

scientific article published on 19 September 2017

Effect of the intermolecular thermal motions on the tail of the electronic density of states in polyacene crystals

Effective Polarization in Pairwise Potentials at the Graphene-Electrolyte Interface

scientific article published on 25 January 2017

Effects of hydration on molecular junction transport

scientific article

Electronic Excited States in Amorphous MEH-PPV Polymers from Large-Scale First Principles Calculations.

scientific article

Electronic Interactions and Thermal Disorder in Molecular Crystals Containing Cofacial Pentacene Units

Electronic Structure of TiO2 Surfaces and Effect of Molecular Adsorbates Using Different DFT Implementations

Erratum: “Transition from dynamic to static disorder in one-dimensional organic semiconductors” [J. Chem. Phys. 131, 014703 (2009)]

article

Evaluating Charge Recombination Rate in Dye-Sensitized Solar Cells from Electronic Structure Calculations

Evaluating the Electronic Structure of Coexisting Excitonic and Multiexcitonic States in Periodic Systems: Significance for Singlet Fission

scientific article published on 13 December 2021

Evaluation of the External Reorganization Energy of Polyacenes

article published in 2010

Exciton-Phonon Interaction Model for Singlet Fission in Prototypical Molecular Crystals

scientific article published on 22 April 2019

Excitonic Coupling Modulated by Mechanical Stimuli.

scientific article published on 24 August 2017

Excitonic couplings between molecular crystal pairs by a multistate approximation

scientific article published on 01 April 2015

Exploiting quantum interference in dye sensitized solar cells

scientific article

Hall-Effect Measurements Probing the Degree of Charge-Carrier Delocalization in Solution-Processed Crystalline Molecular Semiconductors

scientific article published in Physical Review Letters

Hexagonal Lattice Model of the Patterns Formed by Hydrogen-Bonded Molecules on the Surface

scientific article published on 01 February 2010

High-Throughput Computational Screening of Chromophores for Dye-Sensitized Solar Cells

Hole Migration in DNA: a Theoretical Analysis of the Role of Structural Fluctuations

How Many Parameters Actually Affect the Mobility of Conjugated Polymers?

scientific article

How TiO2 crystallographic surfaces influence charge injection rates from a chemisorbed dye sensitiser ⬇️

scientific article published on October 14, 2012

How fine-tuned for energy transfer is the environmental noise produced by proteins around biological chromophores?

scientific article published on 01 June 2018

How quasi-free holes and electrons are generated in organic photovoltaic interfaces

article

Importance and Nature of Short-Range Excitonic Interactions in Light Harvesting Complexes and Organic Semiconductors

scientific article published on 26 June 2017

Independent sets and the prediction of addition patterns for higher fullerenes

article

Inelastic electron tunneling spectroscopy of alkane monolayers with dissimilar attachment chemistry to gold

scientific article

Inelastic electron tunnelling in saturated molecules with different functional groups: correlations and symmetry considerations from a computational study ⬇️

scientific article published on August 26, 2008

Inelastic insights for molecular tunneling pathways: Bypassing the terminal groups

scientific article published on 21 March 2007

Long-range exciton dissociation in organic solar cells

scientific article

Measurement of molecular motion in organic semiconductors by thermal diffuse electron scattering

scientific article

Modeling the Self-Assembly of Benzenedicarboxylic Acids Using Monte Carlo and Molecular Dynamics Simulations

Modeling the inelastic electron tunneling spectra of molecular wire junctions

scholarly article in Physical Review B, vol. 72 no. 3, July 2005

Modelling charge transport in organic semiconductors: from quantum dynamics to soft matter

scientific article published on 26 August 2008

Modulating Charge-Transfer Interactions in Topologically Different Porphyrin–C60 Dyads

Modulating the Exciton Dissociation Rate by up to More than Two Orders of Magnitude by Controlling the Alignment of LUMO + 1 in Organic Photovoltaics

Molecular Transport Junctions: Propensity Rules for Inelastic Electron Tunneling Spectra

scientific article published on 01 August 2006

Molecular rectification through electric field induced conformational changes

scientific article published in December 2002

Molecular signatures in the transport properties of molecular wire junctions: what makes a junction "molecular"?

scientific article published on February 2006

Molecular structure and phase behaviour of hairy-rod polymers

scientific article published on 18 February 2009

Morphology and Charge Transport in P3HT: A Theorist’s Perspective

Nanoscale electrical investigation of layer-by-layer grown molecular wires.

scientific article published on 17 December 2013

Narrower Bands with Better Charge Transport: The Counterintuitive Behavior of Semiconducting Copolymers

scientific article published on 18 October 2014

Negative Isotope Effect on Field-Effect Hole Transport in Fully Substituted 13 C-Rubrene

Nonlocal Electron–Phonon Coupling in Prototypical Molecular Semiconductors from First Principles

scientific article published on 13 June 2018

Nuclear coupling and polarization in molecular transport junctions: beyond tunneling to function

scientific article published in February 2008

On the Structure and Stability of Self-Assembled Zwitterionic Peptide Amphiphiles: A Theoretical Study

On the arrangement of chromophores in light harvesting complexes: chance versus design

scientific article published on 01 December 2019

On the mechanism of charge transport in pentacene

scientific article

Organic Semiconductors: Impact of Disorder at Different Timescales

article

Packing patterns of silica nanoparticles on surfaces of armored polystyrene latex particles

scientific article published in November 2009

Parallel (Face-to-Face) Versus Perpendicular (Edge-to-Face) Alignment of Electron Donors and Acceptors in Fullerene Porphyrin Dyads: The Importance of Orientation in Electron Transfer

scientific article published on 01 September 2001

Persistence time of charge carriers in defect states of molecular semiconductors

scientific article published on 27 April 2011

Polymers as one-dimensional metals

scientific article published on 01 July 2009

Predicting with confidence the efficiency of new dyes in dye sensitized solar cells.

scientific article published in September 2014

Prediction of the Absolute Charge Mobility of Molecular Semiconductors: the Case of Rubrene

article

Probing local electric field and conformational switching in single-molecule break junctions

scholarly article in Physical Review B, vol. 79 no. 11, March 2009

Propensity rules for inelastic electron tunneling spectroscopy of single-molecule transport junctions

scientific article published on 01 December 2006

Quantifying the “Subtle Interplay” between Intermolecular and Molecule–Substrate Interactions in Molecular Assembly on Surfaces

Quantum dynamic localization in the Holstein Hamiltonian at finite temperatures

scholarly article in Physical Review B, vol. 82 no. 24, December 2010

Quantum dynamics of a vibronically coupled linear chain using a surrogate Hamiltonian approach

scientific article published on 01 June 2016

Rapid Evaluation of Dynamic Electronic Disorder in Molecular Semiconductors

Rapid calculation of internal conversion and intersystem crossing rate for organic materials discovery

scientific article published in 2022

Reducing dynamic disorder in small-molecule organic semiconductors by suppressing large-amplitude thermal motions

scientific article published on 22 February 2016

Regimes of Exciton Transport in Molecular Crystals in the Presence of Dynamic Disorder

Relation between Local Structure, Electric Dipole, and Charge Carrier Dynamics in DHICA Melanin: A Model for Biocompatible Semiconductors

scientific article published on 27 January 2020

Relation between Microstructure and Charge Transport in Polymers of Different Regioregularity

Relation between Structure and Electronic Properties of Amorphous MEH-PPV Polymers

scientific article published on 17 July 2013

Self-assembly of sparsely distributed molecules: An efficient cluster algorithm

Self-assembly on multiple length scales: a Monte Carlo algorithm with data augmentation

scientific article

Sequencing conjugated polymers by eye.

scientific article

Simulation of STM Images from Commercially Available Software

scholarly article by Giorgio Orlandi et al published June 1999 in Journal of the American Chemical Society

Single Molecule Conductance of Linear Dithioalkanes in the Liquid Phase:  Apparently Activated Transport Due to Conformational Flexibility

article published in 2007

Singlet fission in linear chains of molecules

scientific article published on 01 November 2014

Strong optical response and light emission from a monolayer molecular crystal

scientific article published on 06 December 2019

Structural variability and dynamics of the P3HT/PCBM interface and its effects on the electronic structure and the charge-transfer rates in solar cells ⬇️

scientific article published on November 2, 2011

Structure and photophysics of an old, new molecule: 1,3,6,8-tetraazatricyclo[4.4.1.1(3,8)]dodecane

scientific article published in January 2002

Structure-Dynamics Relation in Physically-Plausible Multi-Chromophore Systems

scientific article published on 5 May 2017

Synthesis and isomerization of N-α-aza-heteroaryl-β-lactams

The hole transfer in DNA: calculation of electron coupling between close bases

article published in 2001

The speed limit for sequential charge hopping in molecular materials

Theoretical Study of the Organic Photovoltaic Electron Acceptor PCBM: Morphology, Electronic Structure, and Charge Localization

Theoretical evidence of multiple dye regeneration mechanisms in dye-sensitized solar cells

article

Theoretical studies of dye-sensitised solar cells: from electronic structure to elementary processes

article published in 2011

Theoretical study of charge recombination at the TiO2-electrolyte interface in dye sensitised solar cells

scientific article published in December 2012

Theories of the Charge Transport Mechanism in Ordered Organic Semiconductors

article

Theory of charge hopping along a disordered polymer chain.

scientific article

Theory of the Charge Recombination Reaction at the Semiconductor–Adsorbate Interface in the Presence of Defects

Toward Predicting Efficiency of Organic Solar Cells via Machine Learning and Improved Descriptors

scholarly article by Harikrishna Sahu et al published 2 July 2018 in Advanced Energy Materials

Tracing electronic pathways in molecules by using inelastic tunneling spectroscopy

scholarly article

Transition from dynamic to static disorder in one-dimensional organic semiconductors

article

Trends in the electronic and geometric structure of non-fullerene based acceptors for organic solar cells

article published in 2017

Understanding the Microscopic Origin of the Very High Charge Mobility in PBTTT: Tolerance of Thermal Disorder

article

Unexpected Like-Charge Self-Assembly of a Biguanide-Based Antimicrobial Polyelectrolyte

scientific article published on 6 September 2016

Using Orbital Symmetry to Minimize Charge Recombination in Dye‐Sensitized Solar Cells ⬇️

scientific article published on November 28, 2012

Valencies of a small fullerene: structures and energetics of C24H2m

Very Large π-Conjugation Despite Strong Nonplanarity: A Path for Designing New Semiconducting Polymers

scientific article published on 07 November 2016

Vibronic effects in off-resonant molecular wire conduction

Vibronic enhancement of excitation energy transport: Interplay between local and non-local exciton-phonon interactions.

scientific article published in February 2017

What Is the Best Anchoring Group for a Dye in a Dye-Sensitized Solar Cell?

scientific article published on 22 May 2012

What Makes Fullerene Acceptors Special as Electron Acceptors in Organic Solar Cells and How to Replace Them ⬇️

scientific article published on November 27, 2012

Why Holes and Electrons Separate So Well in Polymer/Fullerene Photovoltaic Cells

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