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List of works by Luca Muccioli

"Reduced" distributed monopole model for the efficient prediction of energy transfer in condensed phases.

scientific article published on 19 January 2008

A chirality index for investigating protein secondary structures and their time evolution.

scientific article published in February 2008

A computer simulation study of the formation of liquid crystal nanodroplets from a homogeneous solution

A computer simulation study of the influence of a liquid crystal medium on polymerization

Alignment of small organic solutes in a nematic solvent: the effect of electrostatic interactions

article

An NMR and molecular dynamics investigation of the avian prion hexarepeat conformational features in solution

article

An atomistic description of the nematic and smectic phases of 4-n-octyl-4' cyanobiphenyl (8CB).

scientific article published in May 2013

Application of rubrene air-gap transistors as sensitive MEMS physical sensors

article

Assemblies of perylene diimide derivatives with melamine into luminescent hydrogels

scientific article published on 04 October 2011

Can nematic transitions be predicted by atomistic simulations? A computational study of the odd-even effect

Can the pi-facial selectivity of solvation be predicted by atomistic simulation?

scientific article published in August 2005

Charge Separation and Recombination at Polymer-Fullerene Heterojunctions: Delocalization and Hybridization Effects

scientific article published on 21 January 2016

Charge Transport in Organic Semiconductors: A Multiscale Modeling

Charge dissociation at interfaces between discotic liquid crystals: the surprising role of column mismatch.

scientific article published on 10 February 2014

Charge separation energetics at organic heterojunctions: on the role of structural and electrostatic disorder

scientific article

Communication: molecular dynamics and (1)H NMR of n-hexane in liquid crystals.

scientific article published on July 2015

Computational Design of Thermally Activated Delayed Fluorescence Materials: The Challenges Ahead

scientific article published on 10 October 2018

Computer simulations of biaxial nematics

scientific article published on 27 October 2008

Conformational preferences of the full chicken prion protein in solution and its differences with respect to mammals

scientific article

Core charge distribution and self assembly of columnar phases: the case of triphenylenes and azatriphenylenes

scientific article published on 8 June 2007

Cost-Effective Force Field Tailored for Solid-Phase Simulations of OLED Materials

scientific article published on 01 July 2015

Does supramolecular ordering influence exciton transport in conjugated systems? Insight from atomistic simulations

Effect of nanoconfinement on liquid-crystal polymer chains

Efficient analysis of highly complex nuclear magnetic resonance spectra of flexible solutes in ordered liquids by using molecular dynamics

article

Electronic Polarization in Organic Crystals: A Comparative Study of Induced Dipoles and Intramolecular Charge Redistribution Schemes

scientific article published on November 2014

Electronic Processes at Organic−Organic Interfaces: Insight from Modeling and Implications for Opto-electronic Devices†

article

Electrostatic phenomena in organic semiconductors: fundamentals and implications for photovoltaics

scientific article published on 7 September 2016

Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility

scientific article published in October 2017

Exploring the energy landscape of the charge transport levels in organic semiconductors at the molecular scale

scientific article

Fate of Low-Lying Charge-Transfer Excited States in a Donor:Acceptor Blend with a Large Energy Offset

scientific article published on 18 November 2020

Field response and switching times in biaxial nematics.

scientific article published in January 2008

Highly emissive excitons with reduced exchange energy in thermally activated delayed fluorescent molecules

scientific article published in Nature Communications

How does the trans-cis photoisomerization of azobenzene take place in organic solvents?

scientific article published in April 2010

In Silico Ultrafast Nonlinear Spectroscopy Meets Experiments: The Case of Perylene Bisimide Dye

scientific article published on 22 October 2021

Modeling Polymer Dielectric/Pentacene Interfaces: On the Role of Electrostatic Energy Disorder on Charge Carrier Mobility

article

Molecular organization in freely suspended nano-thick 8CB smectic films. An atomistic simulation.

scientific article

Molecular-scale shear response of the organic semiconductor β -DBDCS (100) surface

scientific article published on 13 September 2017

Multi-dimensional charge transport in supramolecular helical foldamer assemblies.

scientific article published on 13 September 2017

Multiscale Modeling of the Electrostatic Impact of Self-Assembled Monolayers used as Gate Dielectric Treatment in Organic Thin-Film Transistors

article

Nonlinear optical responses of self-assembled monolayers functionalized with indolino-oxazolidine photoswitches

scientific article published on 01 August 2018

Order and conformation of biphenyl in cyanobiphenyl liquid crystals: a combined atomistic molecular dynamics and 1H NMR study

article

Pentacene Crystal Growth on Silica and Layer-Dependent Step-Edge Barrier from Atomistic Simulations

scientific article published on 27 November 2018

Predicting the Conditions for Homeotropic Anchoring of Liquid Crystals at a Soft Surface. 4-n-Pentyl-4'-cyanobiphenyl on Alkylsilane Self-Assembled Monolayers

scientific article published on 13 March 2017

Predicting the anchoring of liquid crystals at a solid surface: 5-cyanobiphenyl on cristobalite and glassy silica surfaces of increasing roughness

article

Quinquephenyl: The Simplest Rigid-Rod-Like Nematic Liquid Crystal, or is it? An Atomistic Simulation

article

Second-order nonlinear optical properties of Stenhouse photoswitches: insights from density functional theory

scientific article published on 01 November 2018

Simulation of vapor-phase deposition and growth of a pentacene thin film on C60 (001)

scientific article published on 08 September 2011

Supramolecular organization of functional organic materials in the bulk and at organic/organic interfaces: a modeling and computer simulation approach

article

Surface Supramolecular Organization of a Terbium(III) Double-Decker Complex on Graphite and its Single Molecule Magnet Behavior

scientific article published on 12 April 2011

Surface-Confined Macrocyclization via Dynamic Covalent Chemistry

scientific article published on 18 February 2020

Temperature dependence of charge mobility in model discotic liquid crystals

scientific article published on 22 February 2012

Theoretical characterization of the structural and hole transport dynamics in liquid-crystalline phthalocyanine stacks.

scientific article published in October 2009

Theoretical rationalization of the singlet-triplet gap in OLEDs materials: impact of charge-transfer character.

scientific article published in January 2015

Thin-Film Engineering of Solution-Processable n-Type Silicon Phthalocyanines for Organic Thin-Film Transistors

scientific article published on 28 December 2020

Towards in silico liquid crystals. Realistic transition temperatures and physical properties for n-cyanobiphenyls via molecular dynamics simulations

article

Unveiling the role of histidine and tyrosine residues on the conformation of the avian prion hexarepeat domain

scientific article published on 3 April 2008

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