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Single-sided aluminized polyimide films (SAPF) are widely used in thermal management of aerospace systems. Although the reliability of SAPF in space environments has been thoroughly studied, its reliability in ground environments during…
A scheme for computing charge-transfer matrix elements with the linear combination of fragment molecular orbitals and the 'nonempirically tuned range-separated' density functional is presented. It takes account of the self-consistent…
The rise of machine learning has greatly influenced the field of computational chemistry, and that of atomistic molecular dynamics simulations in particular. One of its most exciting prospects is the development of accurate,…
Transfer learning has become a central paradigm in modern machine learning, yet it suffers from the long-standing problem of negative transfer, where leveraging source representations can harm rather than help performance on the target…
Understanding the coupling between structural phase transitions and thermal transport is essential for designing functional materials with tunable properties. Here, we investigate this interplay in CaSnF$_6$ by combining first-principles…
Thermal radiative transfer models physical phenomena ranging from supernovas in astrophysics to radiation from a hohlraum striking a fusion target in plasma physics. Transport and absorption of particles in radiative transfer at different…
Low-loss superconducting rf devices are required when used for quantum computation. Here, we present a series of measurements and simulations showing that conducting losses in the packaging of our superconducting resonator devices affect…
Parameter sharing has proven to be a parameter-efficient approach. Previous work on Transformers has focused on sharing parameters in different layers, which can improve the performance of models with limited parameters by increasing model…
Electron paramagnetic resonance (EPR) study of air-physisorbed defective carbon nano-onions evidences in favor of microwave assisted formation of weakly-bound paramagnetic complexes comprising negatively-charged O2- ions and edge carbon…
Air pollution, especially particulate matter 2.5 (PM2.5), is a pressing concern for public health and is difficult to estimate in developing countries (data-poor regions) due to a lack of ground sensors. Transfer learning models can be…
The origin of the apparent negative charge at hydrophobic-water interfaces has fueled one of the biggest debates in physical chemistry for several decades. The most common interpretation given to explain this observation is that negatively…
Memory devices based on resistive switching (RS) have not been fully realised due to lack of understanding of the underlying switching mechanisms. Nature of ion transport responsible for switching and growth of conducting filament in…
Whether at phenomenological or microscopic levels, most theoretical approaches to charge transport through molecular junctions postulate or attempt to justify microscopically the existence of a dominant molecular orbital (MO). Within such…
The charge carrier localization length {\alpha} is a crucial, yet often ignored parameter of conjugated polymers that exponentially influences electronic conductivity. Here, we argue it is a unique proxy of the energy landscape as…
In correlated compounds containing cations in high formal oxidation states (assigned by assuming that anions attain full valence shells), the energy of ligand to cation charge transfer can become small or even negative. This yields…
The electron transfer in different solvents is investigated for systems consisting of donor, bridge and acceptor. It is assumed that vibrational relaxation is much faster than the electron transfer. Electron transfer rates and final…
Conformational properties of a single flexible polyelectrolyte chain in a poor solvent are studied using constant temperature molecular dynamics simulation. The effects of counterions are explicitly taken in to account. Structural…
Achieving highly transmitting molecular junctions through resonant transport at low bias is key to the next-generation low-power molecular devices. Although, resonant transport in molecular junctions was observed by connecting a molecule…
The operation of a novel nonvolatile memory device based on a conductive ferroelectric/non-ferroelectric thin film multilayer stack is simulated numerically. The simulation involves the self-consistent steady state solution of Poisson's…
We fabricate electric double-layer field-effect transistor (EDL-FET) devices on mechanically exfoliated few-layer graphene. We exploit the large capacitance of a polymeric electrolyte to study the transport properties of three, four and…