Lista de obras -

25th anniversary article: high-mobility hole and electron transport conjugated polymers: how structure defines function

artículo científico publicado en 2014

A New Class of Rigid Multi(azobenzene) Switches Featuring Electronic Decoupling: Unravelling the Isomerization in Individual Photochromes

scientific article published on 29 May 2019

A theoretical insight into the solid-state optical properties of luminescent materials: the supermolecular approach

Absorption and Emission in Quaterthienyl Thin Films

Alternating oligo(p-phenylene vinylene)--perylene bisimide copolymers: synthesis, photophysics, and photovoltaic properties of a new class of donor--acceptor materials

artículo científico publicado en 2003

Ambipolar Transport in Organic Conjugated Materials

article

Approaching disorder-free transport in high-mobility conjugated polymers.

artículo científico publicado en 2014

Assessing the Structural Heterogeneity of Isomeric Homo and Copolymers: an Approach Combining Ion Mobility Mass Spectrometry and Molecular Dynamics Simulations

scientific article published on 12 October 2020

CT−CT Annihilation in Rigid Perylene End-Capped Pentaphenylenes

artículo científico publicado en 2007

Characterization of the interface dipole at organic/ metal interfaces

artículo científico publicado en 2002

Charge Carrier Mobility: Unraveling Unprecedented Charge Carrier Mobility through Structure Property Relationship of Four Isomers of Didodecyl[1]benzothieno[3,2-b ][1]benzothiophene (Adv. Mater. 33/2016)

artículo científico publicado en 2016

Charge Transport in Organic Semiconductors: A Multiscale Modeling

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

artículo científico publicado en 2014

Charge hopping in organic semiconductors: influence of molecular parameters on macroscopic mobilities in model one-dimensional stacks

artículo científico publicado en 2006

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

artículo científico publicado en 2014

Charge transport in organic semiconductors

scientific article published on 23 March 2007

Charge transport properties in discotic liquid crystals: a quantum-chemical insight into structure-property relationships

artículo científico publicado en 2004

Charge-transfer and energy-transfer processes in pi-conjugated oligomers and polymers: a molecular picture

scientific article published on 01 November 2004

Co-sputtering of gold and copper onto liquids: a route towards the production of porous gold nanoparticles

artículo científico publicado en 2020

Coherent Electron Transmission across Nanographenes Tethered to Gold Electrodes: Influence of Linker Topology, Ribbon Width, and Length

artículo científico publicado en 2014

Crystal step edges can trap electrons on the surfaces of n-type organic semiconductors.

artículo científico publicado en 2018

Design of Perchlorotriphenylmethyl (PTM) Radical-Based Compounds for Optoelectronic Applications: The Role of Orbital Delocalization

artículo científico publicado en 2018

Design of π-Conjugated Organic Materials for One-Dimensional Energy Transport in Nanochannels

artículo científico publicado en 2005

Doping of Monolayer Transition-Metal Dichalcogenides via Physisorption of Aromatic Solvent Molecules

scientific article published on 23 January 2019

Dynamics of guest molecules in PHTP inclusion compounds as probed by solid-state NMR and fluorescence spectroscopy.

artículo científico publicado en 2009

Edge Functionalization of Structurally Defined Graphene Nanoribbons for Modulating the Self-Assembled Structures.

artículo científico publicado en 2017

Effects of electrospray mechanisms and structural relaxation on polylactide ion conformations in the gas phase: insights from ion mobility spectrometry and molecular dynamics simulations

scientific article published on 01 February 2020

Efficient Convergent Energy Transfer in a Stereoisomerically Pure Heptanuclear Luminescent Terpyridine-Based Ru(II)-Os(II) Dendrimer

scientific article published on 20 September 2020

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

article

Electronic delocalization in discotic liquid crystals: a joint experimental and theoretical study

artículo científico publicado en 2004

Electronic structure of the pentacene single crystal: relation to transport properties

artículo científico publicado en 2001

Electronic structure of π-conjugated oligomers and polymers: a quantum–chemical approach to transport properties

Electrons are transported through phenylene-ethynylene oligomer monolayers via localized molecular orbitals

artículo científico publicado en 2004

Electrostatic phenomena in organic semiconductors: fundamentals and implications for photovoltaics

artículo científico publicado en 2016

Energetics of Electron–Hole Separation at P3HT/PCBM Heterojunctions

Enhanced Adhesion Energy at Oxide/Ag Interfaces for Low-Emissivity Glasses: Theoretical Insight into Doping and Vacancy Effects

scientific article published on 17 August 2020

Excited-State Electronic Structure of Conjugated Oligomers and Polymers: A Quantum-Chemical Approach to Optical Phenomena

Excitonic versus electronic couplings in molecular assemblies: The importance of non-nearest neighbor interactions

artículo científico publicado en 2009

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

artículo científico publicado en 2012

General model for the description of the third-order optical nonlinearitiesin conjugated systems: Application to the all-trans Β-carotene molecule

scholarly article in Physical Review B, vol. 55 no. 3, January 1997

HOMO Level Pinning in Molecular Junctions: Joint Theoretical and Experimental Evidence.

artículo científico publicado en 2018

Helicity of Peptoid Ions in the Gas Phase

scientific article published on 28 January 2020

Hole-vibronic coupling in oligothiophenes: impact of backbone torsional flexibility on relaxation energies.

artículo científico publicado en 2007

Impact of bridging units on the dynamics of photoinduced charge generation and charge recombination in donor-acceptor dyads

artículo científico publicado en 2007

Impact of perfluorination on the charge-transport parameters of oligoacene crystals

artículo científico publicado en 2009

Impact of the computational method on the geometric and electronic properties of oligo(phenylene vinylene) radical cations

artículo científico publicado en 2005

Influence of Copolymer Interface Orientation on the Optical Emission of Polymeric Semiconductor Heterojunctions

artículo científico publicado en 2006

Influence of Interchain Interactions on the Absorption and Luminescence of Conjugated Oligomers and Polymers: A Quantum-Chemical Characterization

artículo científico publicado en 2002

Influence of Intermolecular Orientation on the Photoinduced Charge Transfer Kinetics in Self-Assembled Aggregates of Donor−Acceptor Arrays

artículo científico publicado en 2006

Influence of intermolecular vibrations on the electronic coupling in organic semiconductors: the case of anthracene and perfluoropentacene.

artículo científico publicado en 2009

Interlayer Bonding in Two-Dimensional Materials: The Special Case of SnP3 and GeP3

scientific article published on 16 May 2020

Intersystem Crossing Processes in Nonplanar Aromatic Heterocyclic Molecules

scientific article published on 02 October 2007

Ion mobility mass spectrometry of saponin ions

artículo científico publicado en 2018

Large work function shift of gold induced by a novel perfluorinated azobenzene-based self-assembled monolayer

artículo científico publicado en 2012

Light-induced reversible modification of the work function of a new perfluorinated biphenyl azobenzene chemisorbed on Au (111)

Liquid crystalline metal-free phthalocyanines designed for charge and exciton transport

artículo científico publicado en 2005

MLCT Excited-State Behavior of Trinuclear Ruthenium(II) 2,2'-Bipyridine Complexes

scientific article published on 22 December 2020

Mechanistic Insights on Spontaneous Moisture-Driven Healing of Urea-Based Polyurethanes

scientific article published on 03 December 2019

Methodological aspects of the quantum-chemical description of interface dipoles at tetrathiafulvalene∕tetracyanoquinodimethane interfaces

artículo científico publicado en 2012

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

article

Molecular fluorescence lifetime fluctuations: on the possible role of conformational effects

artículo científico publicado en 2003

Molecular understanding of organic solar cells: the challenges

artículo científico publicado en 2009

Monodisperse poly(triacetylene) oligomers extending from monomer to hexadecamer: joint experimental and theoretical investigation of physical properties

scientific article published on 01 October 2000

Negative differential resistance behavior in conjugated molecular wires incorporating spacers: a quantum-chemical description.

artículo científico publicado en 2001

Negative differential resistance in phenylene ethynylene oligomers

artículo científico publicado en 2002

Non-conjugated, phenyl assisted coupling in through bond electron transfer in a perylenemonoimide-triphenylamine system

artículo científico publicado en 2007

Oligophenylenevinylenes in Spatially Confined Nanochannels: Monitoring Intermolecular Interactions by UV/Vis and Raman Spectroscopy

On the Supramolecular Packing of High Electron Mobility Naphthalene Diimide Copolymers: The Perfect Registry of Asymmetric Branched Alkyl Side Chains

article

On the luminescence efficiency of polymer light-emitting diodes: a quantum-chemical investigation

On the nature of electronic excitations in poly(paraphenylenevinylene): A quantum-chemical investigation

On the reliability of acquiring molecular junction parameters by Lorentzian fitting of I/V curves

artículo científico publicado en 2020

Optical properties of light-emitting nematic liquid crystals: a joint experimental and theoretical study.

artículo científico publicado en 2010

Optical properties of oligothiophene substituted diketopyrrolopyrrole derivatives in the solid phase: joint J- and H-type aggregation

artículo científico publicado en 2012

Optoelectronic and charge transport properties at organic-organic semiconductor interfaces: comparison between polyfluorene-based polymer blend and copolymer

artículo científico publicado en 2008

Organic semiconductors: a theoretical characterization of the basic parameters governing charge transport

artículo científico publicado en 2002

Pathways for photoinduced charge separation and recombination at donor-acceptor heterojunctions: the case of oligophenylenevinylene-perylene bisimide complexes

scientific article published on 01 March 2006

Photoinduced charge generation and recombination dynamics in model donor/acceptor pairs for organic solar cell applications: a full quantum-chemical treatment

artículo científico publicado en 2005

Photoinduced electron-transfer processes along molecular wires based on phenylenevinylene oligomers: a quantum-chemical insight

artículo científico publicado en 2002

Photophysical properties of C60Cl6, C60Ph5Cl and C60Ph5H

Probing the interaction between 2,2'-bithiophene-5-carboxylic acid and TiO2 by photoelectron spectroscopy: A joint experimental and theoretical study

artículo científico publicado en 2017

Probing the relation between charge transport and supramolecular organization down to ångström resolution in a benzothiadiazole-cyclopentadithiophene copolymer

artículo científico publicado en 2012

Repurposing DNA-binding agents as H-bonded organic semiconductors

scientific article published on 16 September 2019

Resonant Energy Transport in Dye-Filled Monolithic Crystals of Zeolite L: Modeling of Inhomogeneity

artículo científico publicado en 2016

Reversal of the Direction of Rectification Induced by Fermi Level Pinning at Molecule-Electrode Interfaces in Redox-Active Tunneling Junctions

scientific article published on 25 November 2020

Rotator side chains trigger cooperative transition for shape and function memory effect in organic semiconductors.

artículo científico publicado en 2018

Scaling law for second-order hyperpolarizability in poly(triacetylene) molecular wires

scientific article published on 01 November 1999

Single-electron transistor of a single organic molecule with access to several redox states.

artículo científico publicado en 2003

Sodium Coordination and Protonation of Poly(ethoxy phosphate) Chains in the Gas Phase Probed by Ion Mobility-Mass Spectrometry

artículo científico publicado en 2020

Spatial control of 3D energy transfer in supramolecular nanostructured host-guest architectures.

artículo científico publicado en 2009

Supramolecular organization and charge transport properties of self-assembled π-π stacks of perylene diimide dyes

artículo científico publicado en 2011

Synthesis and Characterization of Novelpara- andmeta-Phenylenevinylene Derivatives: Fine Tuning of the Electronic and Optical Properties of Conjugated Materials

Synthesis and optical properties of pyrrolo[3,2-b]pyrrole-2,5(1H,4H)-dione (iDPP)-based molecules

scientific article published on 21 March 2013

The Impact of Molecular Orientation on the Photovoltaic Properties of a Phthalocyanine/Fullerene Heterojunction

The Role of Driving Energy and Delocalized States for Charge Separation in Organic Semiconductors

artículo científico publicado en 2012

The massive exploitation of fossil fuels

artículo científico publicado en 2014

Theoretical Characterization and Design of End-Substituted Distyrylbenzenes as Excitation Shuttles in One-Dimensional Channels

artículo científico publicado en 2004

Theoretical Characterization of Charge Transport in One-Dimensional Collinear Arrays of Organic Conjugated Molecules

artículo científico publicado en 2010

Theoretical characterization of phenylene-based oligomers, polymers, and dendrimers

article published in 1999

Theoretical characterization of the electronic properties of heterogeneous vertical stacks of 2D metal dichalcogenides containing one doped layer

artículo científico publicado en 2020

Theoretical investigation of the lowest singlet and triplet excited states in oligo(phenylene vinylene)s and oligothiophenes

Three-Dimensional Energy Transport in Highly Luminescent Host−Guest Crystals: A Quantitative Experimental and Theoretical Study

artículo científico publicado en 2007

Three-dimensional band structure and bandlike mobility in oligoacene single crystals: A theoretical investigation

article

Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods

artículo científico publicado en 2015

Towards a better understanding of polymer-based light-emitting diodes: a theoretical insight into the basic phenomena

Tuning the Interfacial Electronic Structure at Organic Heterojunctions by Chemical Design

artículo científico publicado en 2012

Tuning the Optical and Electrical Properties of Few-Layer Black Phosphorus via Physisorption of Small Solvent Molecules

scientific article published on 13 September 2019

Tuning the electronic coupling in a low-bandgap donor-acceptor copolymer via the placement of side-chains

artículo científico publicado en 2011

Ultrafast Pump-Push Photocurrent Spectroscopy of Organic Photoconversion Systems

Unraveling Unprecedented Charge Carrier Mobility through Structure Property Relationship of Four Isomers of Didodecyl[1]benzothieno[3,2-b][1]benzothiophene

artículo científico publicado en 2016

Unraveling the mechanism of molecular doping in organic semiconductors

artículo científico publicado en 2012

Which Oxide for Low-Emissivity Glasses? First-Principles Modeling of Silver Adhesion.

artículo científico publicado en 2017

Work function shifts of a zinc oxide surface upon deposition of self-assembled monolayers: a theoretical insight

artículo científico publicado en 2014

Work-function modification of Au and Ag surfaces upon deposition of self-assembled monolayers: influence of the choice of the theoretical approach and the thiol decomposition scheme

scientific article published on 15 July 2013

Lista de obras de

25th anniversary article: high-mobility hole and electron transport conjugated polymers: how structure defines function

A New Class of Rigid Multi(azobenzene) Switches Featuring Electronic Decoupling: Unravelling the Isomerization in Individual Photochromes

A theoretical insight into the solid-state optical properties of luminescent materials: the supermolecular approach

Absorption and Emission in Quaterthienyl Thin Films

Alternating oligo(p-phenylene vinylene)--perylene bisimide copolymers: synthesis, photophysics, and photovoltaic properties of a new class of donor--acceptor materials

Ambipolar Transport in Organic Conjugated Materials

Approaching disorder-free transport in high-mobility conjugated polymers.

Assessing the Structural Heterogeneity of Isomeric Homo and Copolymers: an Approach Combining Ion Mobility Mass Spectrometry and Molecular Dynamics Simulations

CT−CT Annihilation in Rigid Perylene End-Capped Pentaphenylenes

Characterization of the interface dipole at organic/ metal interfaces

Charge Carrier Mobility: Unraveling Unprecedented Charge Carrier Mobility through Structure Property Relationship of Four Isomers of Didodecyl[1]benzothieno[3,2-b ][1]benzothiophene (Adv. Mater. 33/2016)

Charge Transport in Organic Semiconductors: A Multiscale Modeling

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

Charge hopping in organic semiconductors: influence of molecular parameters on macroscopic mobilities in model one-dimensional stacks

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

Charge transport in organic semiconductors

Charge transport properties in discotic liquid crystals: a quantum-chemical insight into structure-property relationships

Charge-transfer and energy-transfer processes in pi-conjugated oligomers and polymers: a molecular picture

Co-sputtering of gold and copper onto liquids: a route towards the production of porous gold nanoparticles

Coherent Electron Transmission across Nanographenes Tethered to Gold Electrodes: Influence of Linker Topology, Ribbon Width, and Length

Crystal step edges can trap electrons on the surfaces of n-type organic semiconductors.

Design of Perchlorotriphenylmethyl (PTM) Radical-Based Compounds for Optoelectronic Applications: The Role of Orbital Delocalization

Design of π-Conjugated Organic Materials for One-Dimensional Energy Transport in Nanochannels

Doping of Monolayer Transition-Metal Dichalcogenides via Physisorption of Aromatic Solvent Molecules

Dynamics of guest molecules in PHTP inclusion compounds as probed by solid-state NMR and fluorescence spectroscopy.

Edge Functionalization of Structurally Defined Graphene Nanoribbons for Modulating the Self-Assembled Structures.

Effects of electrospray mechanisms and structural relaxation on polylactide ion conformations in the gas phase: insights from ion mobility spectrometry and molecular dynamics simulations

Efficient Convergent Energy Transfer in a Stereoisomerically Pure Heptanuclear Luminescent Terpyridine-Based Ru(II)-Os(II) Dendrimer

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

Electronic delocalization in discotic liquid crystals: a joint experimental and theoretical study

Electronic structure of the pentacene single crystal: relation to transport properties

Electronic structure of π-conjugated oligomers and polymers: a quantum–chemical approach to transport properties

Electrons are transported through phenylene-ethynylene oligomer monolayers via localized molecular orbitals

Electrostatic phenomena in organic semiconductors: fundamentals and implications for photovoltaics

Energetics of Electron–Hole Separation at P3HT/PCBM Heterojunctions

Enhanced Adhesion Energy at Oxide/Ag Interfaces for Low-Emissivity Glasses: Theoretical Insight into Doping and Vacancy Effects

Excited-State Electronic Structure of Conjugated Oligomers and Polymers: A Quantum-Chemical Approach to Optical Phenomena

Excitonic versus electronic couplings in molecular assemblies: The importance of non-nearest neighbor interactions

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

General model for the description of the third-order optical nonlinearitiesin conjugated systems: Application to the all-trans Β-carotene molecule

HOMO Level Pinning in Molecular Junctions: Joint Theoretical and Experimental Evidence.

Helicity of Peptoid Ions in the Gas Phase

Hole-vibronic coupling in oligothiophenes: impact of backbone torsional flexibility on relaxation energies.

Impact of bridging units on the dynamics of photoinduced charge generation and charge recombination in donor-acceptor dyads

Impact of perfluorination on the charge-transport parameters of oligoacene crystals

Impact of the computational method on the geometric and electronic properties of oligo(phenylene vinylene) radical cations

Influence of Copolymer Interface Orientation on the Optical Emission of Polymeric Semiconductor Heterojunctions

Influence of Interchain Interactions on the Absorption and Luminescence of Conjugated Oligomers and Polymers: A Quantum-Chemical Characterization

Influence of Intermolecular Orientation on the Photoinduced Charge Transfer Kinetics in Self-Assembled Aggregates of Donor−Acceptor Arrays

Influence of intermolecular vibrations on the electronic coupling in organic semiconductors: the case of anthracene and perfluoropentacene.

Interlayer Bonding in Two-Dimensional Materials: The Special Case of SnP3 and GeP3

Intersystem Crossing Processes in Nonplanar Aromatic Heterocyclic Molecules

Ion mobility mass spectrometry of saponin ions

Large work function shift of gold induced by a novel perfluorinated azobenzene-based self-assembled monolayer

Light-induced reversible modification of the work function of a new perfluorinated biphenyl azobenzene chemisorbed on Au (111)

Liquid crystalline metal-free phthalocyanines designed for charge and exciton transport

MLCT Excited-State Behavior of Trinuclear Ruthenium(II) 2,2'-Bipyridine Complexes

Mechanistic Insights on Spontaneous Moisture-Driven Healing of Urea-Based Polyurethanes

Methodological aspects of the quantum-chemical description of interface dipoles at tetrathiafulvalene∕tetracyanoquinodimethane interfaces

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

Molecular fluorescence lifetime fluctuations: on the possible role of conformational effects

Molecular understanding of organic solar cells: the challenges

Monodisperse poly(triacetylene) oligomers extending from monomer to hexadecamer: joint experimental and theoretical investigation of physical properties

Negative differential resistance behavior in conjugated molecular wires incorporating spacers: a quantum-chemical description.

Negative differential resistance in phenylene ethynylene oligomers

Non-conjugated, phenyl assisted coupling in through bond electron transfer in a perylenemonoimide-triphenylamine system

Oligophenylenevinylenes in Spatially Confined Nanochannels: Monitoring Intermolecular Interactions by UV/Vis and Raman Spectroscopy

On the Supramolecular Packing of High Electron Mobility Naphthalene Diimide Copolymers: The Perfect Registry of Asymmetric Branched Alkyl Side Chains

On the luminescence efficiency of polymer light-emitting diodes: a quantum-chemical investigation

On the nature of electronic excitations in poly(paraphenylenevinylene): A quantum-chemical investigation

On the reliability of acquiring molecular junction parameters by Lorentzian fitting of I/V curves

Optical properties of light-emitting nematic liquid crystals: a joint experimental and theoretical study.

Optical properties of oligothiophene substituted diketopyrrolopyrrole derivatives in the solid phase: joint J- and H-type aggregation

Optoelectronic and charge transport properties at organic-organic semiconductor interfaces: comparison between polyfluorene-based polymer blend and copolymer

Organic semiconductors: a theoretical characterization of the basic parameters governing charge transport

Pathways for photoinduced charge separation and recombination at donor-acceptor heterojunctions: the case of oligophenylenevinylene-perylene bisimide complexes

Photoinduced charge generation and recombination dynamics in model donor/acceptor pairs for organic solar cell applications: a full quantum-chemical treatment

Photoinduced electron-transfer processes along molecular wires based on phenylenevinylene oligomers: a quantum-chemical insight

Photophysical properties of C60Cl6, C60Ph5Cl and C60Ph5H