Now showing items 71-80 of 94
The numerical evaluation of Slater integrals on graphics processing units
(John Wiley & Sons, Inc., 2022-09-30)
This article presents SlaterGPU, a graphics processing unit (GPU) accelerated library that uses OpenACC to numerically compute Slater- type orbital (STO) integrals. The electron repulsion integrals (ERI) are computed under ...
Conformer-RL: A deep reinforcement learning library for conformer generation
(John Wiley & Sons, Inc., 2022-10-15)
Conformer-RL is an open-source Python package for applying deep reinforcement learning (RL) to the task of generating a diverse set of low-energy conformations for a single molecule. The library features a simple interface ...
A Systematic Informatics Approach to Synthetic Chemistry
(2023)
The navigation of chemical space through synthesis is a core principle behind drug discovery. Traditional medicinal chemistry programs rely on a few, well-developed reactivities to create pharmacophore derivatives and ...
Understanding the Optical and Photophysical Properties of Organic and Hybrid Macromolecules and Polymers for Solar Cell Application
(2021)
Organic solar cell materials represent a better sustainable alternative relative to inorganic materials in terms of lower cost, ease of large-scale processing, better absorptivity, ease of tunability, and unique flexibility ...
Continuum-Scale Modeling of Rechargeable Batteries
(2020)
During the operation of a rechargeable battery, the electrochemical reactions occur at the interface between the electrolyte and the active material in the electrode. The electrochemical performance of such batteries is ...
Development of Modular, Droplet Microfluidic Workflows to Investigate Cellular Heterogeneity
(2023)
Cells exist in unique contexts within a population, but miniscule differences in their environment, epigenome, and cell cycle produce an assortment of observable characteristics in cells. Conventional cellular analysis ...
Innovations in Droplet Microfluidics for Enzyme Evolution
(2020)
High throughput screening (HTS) is a critical technology in discovery and process chemistry. Typically, HTS has relied on robotic handling of well plates of samples to rapidly perform and assess reactions, but novel ...
Directed Evolution of Stabilized Peptides with Bacterial Display
(2020)
Interactions between proteins govern cellular and the body’s states, including aberrant interactions found in diseases such as in cancers and infections. Small molecule drugs are not ideal in targeting these interactions ...
Purely Organic Triplet Emitters: From Fundamental Molecular Design to Performance Amplification in Modern Applications
(2022)
Emissive materials are the essential functional components in many modern and emerging technologies such as organic light-emitting diodes (OLEDs), solid-state lighting, sensors, and data encryption. Metal-free purely organic ...
Systematic Improvement of Quantification and Formulation of Synthetic Protein Nanoparticles for Gene Delivery
(2022)
Gene therapy is a promising field for the generation of new and more effective therapies, but its application is stymied by the lack of safe and efficient delivery vehicles. Furthermore, gene delivery system optimization ...