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Kernel charge equilibration
Abstract State-of-the-art machine learning (ML) interatomic potentials use local representations of atomic environments to ensure linear scaling and size-extensivity. This implies...
Long-lived and disorder-free charge transfer states enable endothermic charge separation in efficient non-fullerene organic solar cells.
Organic solar cells based on non-fullerene acceptors can show high charge generation yields despite near-zero donor-acceptor energy offsets to drive charge separation and overcome the mutual Coulomb attraction between electron...
Kinetics versus Charge SeparationSeparation
Oxygen-deficient iron oxide thin films, which have recently been shown to be highly active for photoelectrochemical water oxidation, were surface-functionalized with a monolayer of a molecular iridium water oxidation cocatalyst....
Development of a Charge Estimator for Piezoelectric Actuators
Charge of a piezoelectric actuator is proportional to its displacement for a wide area of operating. Hence, a charge estimator can estimate displacement for such actuators. However, existing charge estimators take a sizable...
Biomolecular and electrochemical charge detection by a micromechanical electrometer
A micromechanical electrometer is applied to the label-free detection of biomolecular interactions and electrochemical charge sensing. The primary element of the electrometer is a micromechanical variable capacitor to modulate...
Microscopic origins of charge transport in triphenylene systems
We study the effects of molecular ordering on charge transport at the mesoscale level in a layer of ≈9000 hexa-octyl-thio-triphenylene discotic mesogens with dimensions of ≈20×20×60nm3. Ordered (columnar) and...
Kinetics versus Charge SeparationSeparation
Oxygen-deficient iron oxide thin films, which have recently been shown to be highly active for photoelectrochemical water oxidation, were surface-functionalized with a monolayer of a molecular iridium water oxidation cocatalyst....
Extensive layer clouds in the global electric circuit
A fair weather electric field has been observed near the Earth’s surface for over two centuries. The field is sustained by charge generation in distant disturbed weather regions, through current flow in the Global Electric...
Biomolecular and electrochemical charge detection by a micromechanical electrometer
A micromechanical electrometer is applied to the label-free detection of biomolecular interactions and electrochemical charge sensing. The primary element of the electrometer is a micromechanical variable capacitor to modulate...
Microscopic origins of charge transport in triphenylene systems
We study the effects of molecular ordering on charge transport at the mesoscale level in a layer of ≈9000 hexa-octyl-thio-triphenylene discotic mesogens with dimensions of ≈20×20×60nm3. Ordered (columnar) and...
Screened Coulomb interactions with non-uniform surface charge
S Ghosal, JD Sherwood
May 12, 2017
The screened Coulomb interaction between a pair of infinite parallel planes with spatially varying surface charge is considered in the limit of small electrical potentials for arbitrary Debye lengths. A simple expression for the...
Modelling charge transport in data DNA using transfer matrices with diagonal terms
There is increasing evidence that DNA can support a considerable degree of charge transport along the strand by hopping of holes from one base to another, and that this charge transport may be relevant to DNA regulation, damage...
Vapour-Deposited Cesium Lead Iodide Perovskites
Metal halide perovskites such as methylammonium lead iodide (MAPbI3) are highly promising materials for photovoltaics. However, the relationship between the organic nature of the cation and the optoelectronic quality remains...
Modelling charge transport in data DNA using transfer matrices with diagonal terms
There is increasing evidence that DNA can support a considerable degree of charge transport along the strand by hopping of holes from one base to another, and that this charge transport may be relevant to DNA regulation, damage...
Extensive layer clouds in the global electric circuit
A fair weather electric field has been observed near the Earth’s surface for over two centuries. The field is sustained by charge generation in distant disturbed weather regions, through current flow in the Global Electric...
Positive charge loading at protein termini is due to membrane protein topology, not a translational ramp
In the great majority of genomes, the use of positive charge increases, on average, approaching protein N-termini. Such charged residues slow ribosomes by interacting with the negatively charged exit tunnel. This has been...
Positive charge loading at protein termini is due to membrane protein topology, not a translational ramp
In the great majority of genomes, the use of positive charge increases, on average, approaching protein N-termini. Such charged residues slow ribosomes by interacting with the negatively charged exit tunnel. This has been...
The binding energy and dynamics of charge-transfer states in organic photovoltaics with low driving force for charge separation.
Recent progress in organic photovoltaics (OPVs) has been enabled by optimization of the energetic driving force for charge separation, and thus maximization of open-circuit voltage, using non-fullerene acceptor (NFA) materials....
Giant quantum Hall plateaus generated by charge transfer in epitaxial graphene.
Epitaxial graphene has proven itself to be the best candidate for quantum electrical resistance standards due to its wide quantum Hall plateaus with exceptionally high breakdown currents. However one key underlying mechanism, a...
Charge accumulation kinetics in multi-redox molecular catalysts immobilised on TiO2.
Multi-redox catalysis requires the accumulation of more than one charge carrier and is crucial for solar energy conversion into fuels and valuable chemicals. In photo(electro)chemical systems, however, the necessary accumulation...
High Performance PbS Quantum Dot/Graphene Hybrid Solar Cell with Efficient Charge Extraction.
Hybrid colloidal quantum dot (CQD) solar cells are fabricated from multilayer stacks of lead sulfide (PbS) CQD and single layer graphene (SG). The inclusion of graphene interlayers is shown to increase power conversion...
Ultrafast long-range charge separation in organic semiconductor photovoltaic diodes.
Understanding the charge-separation mechanism in organic photovoltaic cells (OPVs) could facilitate optimization of their overall efficiency. Here we report the time dependence of the separation of photogenerated electron hole...
Multiscale Modeling of Charge and Energy Transport in Organic Light-Emitting Diodes and Photovoltaics
Alison B Walker
Sep 01, 2009
Modelling organic devices is an outstanding challenge because device performance is very sensitive to how the molecules are packed and the films are highly disordered. An understanding of charge and exciton (bound electron-hole...
Multiscale Modeling of Charge and Energy Transport in Organic Light-Emitting Diodes and Photovoltaics
Alison B Walker
Sep 01, 2009
Modelling organic devices is an outstanding challenge because device performance is very sensitive to how the molecules are packed and the films are highly disordered. An understanding of charge and exciton (bound electron-hole...

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