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Atomistic Simulation of Phase Transitions and Charge Mobility for the Organic Semiconductor Ph-BTBT-C10

Chemistry of materials, 2019-09, Vol.31 (17), p.7092-7103

2019

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Surface Reconstructions in Organic Crystals: Simulations of the Effect of Temperature and Defectivity on Bulk and (001) Surfaces of 2,2′:6′,2″-Ternaphthalene

Crystal growth & design, 2016-01, Vol.16 (1), p.412-422

2016

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Modeling of the Electrostatic Interaction and Catalytic Activity of [NiFe] Hydrogenases on a Planar Electrode

The journal of physical chemistry. B, 2022-11, Vol.126 (43), p.8777-8790

2022

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An Effective Two-Orbital Quantum Chemical Model for Organic Photovoltaic Materials

Journal of chemical theory and computation, 2014-01, Vol.10 (1), p.364-372

2014

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Solvent-free phenyl-C61-butyric acid methyl ester (PCBM) from clathrates: insights for organic photovoltaics from crystal structures and molecular dynamics

Chemical communications (Cambridge, England), 2013-01, Vol.49 (40), p.4525-4527

2013

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Fracture in Silica/Butadiene Rubber: A Molecular Dynamics View of Design–Property Relationships

ACS polymers Au, 2021-12, Vol.1 (3), p.175-186

2021

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Modeling of Poly(3-hexylthiophene) and Its Oligomer’s Structure and Thermal Behavior with Different Force Fields: Insights into the Phase Transitions of Semiconducting Polymers

Macromolecules, 2022-04, Vol.55 (7), p.2398-2412

2022

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Exploring the phase behavior of C8-BTBT-C8 at ambient and high temperatures: insights and challenges from molecular dynamics simulations

Physical chemistry chemical physics : PCCP, 2024-08, Vol.26 (33), p.21990-22005

2024

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Polymer-Mediated Adhesion: Nanoscale Surface Morphology and Failure Mechanisms

Macromolecules, 2021-01, Vol.54 (1), p.195-202

2021

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Modelling the transport mechanism of organic molecules into cell membranes: The role of organic solvents

Computational biology and chemistry, 2022-06, Vol.98, p.107663-107663, Article 107663

2022

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Magnetic Resonance Imaging and Molecular Dynamics Characterization of Ionic Liquid in Poly(ethylene oxide)-Based Polymer Electrolytes

ACS applied materials & interfaces, 2020-05, Vol.12 (21), p.23800-23811

2020

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From Nanoscale to Microscale: Crossover in the Diffusion Dynamics within Two Pyrrolidinium-Based Ionic Liquids

The journal of physical chemistry letters, 2017-10, Vol.8 (20), p.5196-5202

2017

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Phase transitions of aqueous solutions of Pluronic F68 in the presence of Diclofenac Sodium

International journal of pharmaceutics, 2023-09, Vol.644, p.123353-123353, Article 123353

2023

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Methodological assessment of kinetic Monte Carlo simulations of organic photovoltaic devices: The treatment of electrostatic interactions

The Journal of chemical physics, 2010-03, Vol.132 (9), p.094705-094705-14

2010

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Identification of viable TCDD access pathways to human AhR PAS-B ligand binding domain

Journal of molecular graphics & modelling, 2021-06, Vol.105, p.107886-107886, Article 107886

2021

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Nonequilibrium simulations of filled polymer networks: Searching for the origins of reinforcement and nonlinearity

The Journal of chemical physics, 2011-02, Vol.134 (5), p.054902-054902-14

2011

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Hyaluronic acid-based hydrogels: Drug diffusion investigated by HR-MAS NMR and release kinetics

Carbohydrate polymers, 2023-02, Vol.301, p.120309-120309, Article 120309

2023

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Origin of Charge Separation at Organic Photovoltaic Heterojunctions: A Mesoscale Quantum Mechanical View

Journal of physical chemistry. C, 2017-08, Vol.121 (31), p.16693-16701

2017

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Molecular Modeling of Crystalline Alkylthiophene Oligomers and Polymers

The journal of physical chemistry. B, 2010-02, Vol.114 (4), p.1591-1602

2010

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Evidence of superdiffusive nanoscale motion in anionic polymeric hydrogels: Analysis of PGSE- NMR data and comparison with drug release properties

Journal of controlled release, 2019-07, Vol.305, p.110-119

2019

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Influence of wall heterogeneity on nanoscopically confined polymers

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (2), p.772-779

2019

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A Solid State Density Functional Study of Crystalline Thiophene-Based Oligomers and Polymers

The journal of physical chemistry. B, 2012-12, Vol.116 (49), p.14504-14509

2012

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Numerical simulation of photocurrent generation in bilayer organic solar cells: Comparison of master equation and kinetic Monte Carlo approaches

The Journal of chemical physics, 2013-07, Vol.139 (2), p.024706-024706

2013

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Atomistic modelling of entropy driven phase transitions between different crystal modifications in polymers: the case of poly(3-alkylthiophenes)

Physical chemistry chemical physics : PCCP, 2018-11, Vol.20 (46), p.28984-28989

2018

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From dioxin to dioxin congeners: understanding the differences in hydrophobic aggregation in water and absorption into lipid membranes by means of atomistic simulations

Physical chemistry chemical physics : PCCP, 2016, Vol.18 (26), p.17731-17739

2016

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Atomistic Simulation of Phase Transitions and Charge Mobility for the Organic Semiconductor Ph-BTBT-C10

Surface Reconstructions in Organic Crystals: Simulations of the Effect of Temperature and Defectivity on Bulk and (001) Surfaces of 2,2′:6′,2″-Ternaphthalene

Modeling of the Electrostatic Interaction and Catalytic Activity of [NiFe] Hydrogenases on a Planar Electrode

An Effective Two-Orbital Quantum Chemical Model for Organic Photovoltaic Materials

Solvent-free phenyl-C61-butyric acid methyl ester (PCBM) from clathrates: insights for organic photovoltaics from crystal structures and molecular dynamics

Fracture in Silica/Butadiene Rubber: A Molecular Dynamics View of Design–Property Relationships

Modeling of Poly(3-hexylthiophene) and Its Oligomer’s Structure and Thermal Behavior with Different Force Fields: Insights into the Phase Transitions of Semiconducting Polymers

Exploring the phase behavior of C8-BTBT-C8 at ambient and high temperatures: insights and challenges from molecular dynamics simulations

Polymer-Mediated Adhesion: Nanoscale Surface Morphology and Failure Mechanisms

Modelling the transport mechanism of organic molecules into cell membranes: The role of organic solvents

Magnetic Resonance Imaging and Molecular Dynamics Characterization of Ionic Liquid in Poly(ethylene oxide)-Based Polymer Electrolytes

From Nanoscale to Microscale: Crossover in the Diffusion Dynamics within Two Pyrrolidinium-Based Ionic Liquids

Phase transitions of aqueous solutions of Pluronic F68 in the presence of Diclofenac Sodium

Methodological assessment of kinetic Monte Carlo simulations of organic photovoltaic devices: The treatment of electrostatic interactions

Identification of viable TCDD access pathways to human AhR PAS-B ligand binding domain

Nonequilibrium simulations of filled polymer networks: Searching for the origins of reinforcement and nonlinearity

Hyaluronic acid-based hydrogels: Drug diffusion investigated by HR-MAS NMR and release kinetics

Origin of Charge Separation at Organic Photovoltaic Heterojunctions: A Mesoscale Quantum Mechanical View

Molecular Modeling of Crystalline Alkylthiophene Oligomers and Polymers

Evidence of superdiffusive nanoscale motion in anionic polymeric hydrogels: Analysis of PGSE- NMR data and comparison with drug release properties

Influence of wall heterogeneity on nanoscopically confined polymers

A Solid State Density Functional Study of Crystalline Thiophene-Based Oligomers and Polymers

Numerical simulation of photocurrent generation in bilayer organic solar cells: Comparison of master equation and kinetic Monte Carlo approaches

Atomistic modelling of entropy driven phase transitions between different crystal modifications in polymers: the case of poly(3-alkylthiophenes)

From dioxin to dioxin congeners: understanding the differences in hydrophobic aggregation in water and absorption into lipid membranes by means of atomistic simulations

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