Micaela Matta
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View article: From melanogenesis to melanin technologies
From melanogenesis to melanin technologies Open
View article: Atomistic Polymer Modeling: Recent Advances and Challenges in Building and Parametrization Workflows
Atomistic Polymer Modeling: Recent Advances and Challenges in Building and Parametrization Workflows Open
Synthetic polymers are a broad and versatile class of soft materials covering a large chemical space. “Computational microscopy” approaches such as atomistic molecular dynamics (MD) simulations are an effective tool to validate and rationa…
View article: SwiftPol: A Python package for building and parameterizing in silico polymer systems
SwiftPol: A Python package for building and parameterizing in silico polymer systems Open
View article: A course on the setup, running, and analysis of biomolecular simulations
A course on the setup, running, and analysis of biomolecular simulations Open
View article: Exploring the chemistry and composition of black soldier fly eumelanin, a material for a circular economy
Exploring the chemistry and composition of black soldier fly eumelanin, a material for a circular economy Open
Demonstrated is the first example of dihydroxyindole carboxylic acid presence within an insect eumelanin, a conductive biomaterial material for the circular economy.
View article: Building a community-driven ecosystem for fast, reproducible, and reusable molecular simulation analysis using mdanalysis
Building a community-driven ecosystem for fast, reproducible, and reusable molecular simulation analysis using mdanalysis Open
View article: Simulation of polymeric mixed ionic and electronic conductors with a combined classical and quantum mechanical model
Simulation of polymeric mixed ionic and electronic conductors with a combined classical and quantum mechanical model Open
We present a model enabling the simulation of doped polymers in the vicinity of water and ions taking into account large electronic rearrangements coupled with slow dynamics.
View article: On the fundamentals of organic mixed ionic/electronic conductors
On the fundamentals of organic mixed ionic/electronic conductors Open
This perspective offers insights from discussions conducted during the Telluride Science meeting on organic mixed ionic and electronic conductors, outlining the challenges associated with understanding the behavior of this intriguing mater…
View article: Operando Characterization of Organic Mixed Ionic/Electronic Conducting Materials
Operando Characterization of Organic Mixed Ionic/Electronic Conducting Materials Open
Operando characterization plays an important role in revealing the structure-property relationships of organic mixed ionic/electronic conductors (OMIECs), enabling the direct observation of dynamic changes during device operation and thus …
View article: Ion Coordination and Chelation in a Glycolated Polymer Semiconductor: Molecular Dynamics and X-ray Fluorescence Study
Ion Coordination and Chelation in a Glycolated Polymer Semiconductor: Molecular Dynamics and X-ray Fluorescence Study Open
Polythiophenes bearing\nglycolated side chains have rapidly surged\nas the highest performing materials for organic electrochemical transistors\n(OECTs) because of their ability to conjugate volumetric ion penetration\nwith high hole mobil…
View article: Ion Coordination and Chelation in a Glycolated Polymer Semiconductor: Molecular Dynamics and X-Ray Fluorescence Study
Ion Coordination and Chelation in a Glycolated Polymer Semiconductor: Molecular Dynamics and X-Ray Fluorescence Study Open
Organic electrochemical transistors (OECTs) are based on the doping of a semiconducting polymer by an electrolyte. Due to their ability to conjugate volumetric ion penetration with high hole mobility and charge density, polythiophenes bear…
View article: Ion Coordination and Chelation in a Glycolated Polymer Semiconductor: Molecular Dynamics and X-Ray Fluorescence Study
Ion Coordination and Chelation in a Glycolated Polymer Semiconductor: Molecular Dynamics and X-Ray Fluorescence Study Open
Organic electrochemical transistors (OECTs) are based on the doping of a semiconducting polymer by an electrolyte. Due to their ability to conjugate volumetric ion penetration with high hole mobility and charge density, polythiophenes bear…
View article: Ion Coordination and Chelation in a Glycolated Polymer Semiconductor: Molecular Dynamics and X-Ray Fluorescence Study
Ion Coordination and Chelation in a Glycolated Polymer Semiconductor: Molecular Dynamics and X-Ray Fluorescence Study Open
Organic electrochemical transistors (OECTs) are based on the doping of a semiconducting polymer by an electrolyte. Due to their ability to conjugate volumetric ion penetration with high hole mobility and charge density, polythiophenes bear…
View article: Relation between Local Structure, Electric Dipole, and Charge Carrier Dynamics in DHICA Melanin: A Model for Biocompatible Semiconductors
Relation between Local Structure, Electric Dipole, and Charge Carrier Dynamics in DHICA Melanin: A Model for Biocompatible Semiconductors Open
Eumelanins are a family of natural and synthetic pigments obtained by oxidative polymerization of their natural precursors: 5,6-dihydroxyindole and its 2-carboxy derivative (DHICA). The simultaneous presence of ionic and electronic charge …
View article: Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors
Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors Open
Eumelanins are a family of natural and synthetic pigments obtained by oxidative polymerization of their natural precursors: 5,6 dihydroxyindole and its 2-carboxy derivative (DHICA). The simultaneous presence of ionic and electronic charge …
View article: Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors
Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors Open
Eumelanins are a family of natural and synthetic pigments obtained by oxidative polymerization of their natural precursors: 5,6 dihydroxyindole and its 2-carboxy derivative (DHICA). The simultaneous presence of ionic and electronic charge …
View article: Photovoltaic Blend Microstructure for High Efficiency Post-Fullerene Solar Cells. To Tilt or Not To Tilt?
Photovoltaic Blend Microstructure for High Efficiency Post-Fullerene Solar Cells. To Tilt or Not To Tilt? Open
Achieving efficient polymer solar cells (PSCs) requires a structurally optimal donor-acceptor heterojunction morphology. Here we report the combined experimental and theoretical characterization of a benzodithiophene-benzothiadiazole donor…
View article: CCDC 1885952: Experimental Crystal Structure Determination
CCDC 1885952: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1885953: Experimental Crystal Structure Determination
CCDC 1885953: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1885954: Experimental Crystal Structure Determination
CCDC 1885954: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1885955: Experimental Crystal Structure Determination
CCDC 1885955: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1885956: Experimental Crystal Structure Determination
CCDC 1885956: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Application of Rubrene Air-Gap Transistors as Sensitive MEMS Physical Sensors
Application of Rubrene Air-Gap Transistors as Sensitive MEMS Physical Sensors Open
Micro-electromechanical systems (MEMS) made of organic materials have attracted efforts for the development a new generation of physical, chemical, and biological sensors, for which the electromechanical sensitivity is the current major co…
View article: Closely packed, low reorganization energy π-extended postfullerene acceptors for efficient polymer solar cells
Closely packed, low reorganization energy π-extended postfullerene acceptors for efficient polymer solar cells Open
Significance For producing electricity, polymer solar cells (PSCs) offer properties tunability, light weight, scalability, and earth-abundant materials. PSC active layers typically consist of donor polymer and fullerene acceptor blends hav…
View article: CCDC 1817197: Experimental Crystal Structure Determination
CCDC 1817197: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1817196: Experimental Crystal Structure Determination
CCDC 1817196: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: PEG_single_chain
PEG_single_chain Open
Molecular Dynamics trajectory of a polyethylenglycol (PEG) chain in TIP3P water. The Amber program and the General Amber Force Field were used. The simulation was performed in the NPT ensemble at 298.15 K. The total simulation time is 10 n…
View article: Molecular-scale shear response of the organic semiconductor <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>β</mml:mi></mml:math>-DBDCS (100) surface
Molecular-scale shear response of the organic semiconductor -DBDCS (100) surface Open
In this work we present friction-force microscopy (FFM) lattice-resolved images acquired on the (100) facet of the semiconductor organic oligomer (2Z,2'Z) − 3,3'-(1,4-phenylene)bis(2-(4-butoxyphenyl)acrylonitrile) (β-DBDCS) crystal in wate…
View article: Electric Field Promotes Pentacene Dimerization in Thin Film Transistors
Electric Field Promotes Pentacene Dimerization in Thin Film Transistors Open
Density functional theory (DFT) calculations were used to assess the effect of electric fields of varying magnitudes and directions on the molecular structure of pentacene and other acenes. The aim is to understand the response of acenes i…
View article: Changes of the molecular structure in organic thin film transistors during operation
Changes of the molecular structure in organic thin film transistors during operation Open
Thin films of organic semiconductors\nhave been widely studied at\ndifferent length scales for improving the electrical response of devices\nbased on them. Hitherto, a lot of knowledge has been gained about\nhow molecular packing, morpholo…