相关论文: Computational discovery of bifunctional organic se…
In the previous decade, there has been a significant advancement in the performance of perovskite solar cells (PSCs), characterized by a notable increase in efficiency from 3.8% to 25%. Nonetheless, PSCs face many problems when we…
A range of computational biology software (GROMACS, AMBER, NAMD, LAMMPS, OpenMM, Psi4 and RELION) was benchmarked on a representative selection of HPC hardware, including AMD EPYC 7742 CPU nodes, NVIDIA V100 and AMD MI250X GPU nodes, and an…
We present a high efficiency, high resolution on-chip filterbank spectrometer designed for line intensity mapping and broadband wave-like dark matter searches. Existing superconducting filterbank architectures used by the mm-wave community…
Boron rich chalcogenides have been predicted to have excellent properties for optical and mechanical applications in recent times. In this regard, we report the electronic, optical and mechanical properties of recently synthesized boron…
Photonic integrated circuits utilize planar waveguides to process light on a chip, encompassing functions like generation, routing, modulation, and detection. Similar to the advancements in the electronics industry, photonics research is…
We report highly efficient, simultaneous fluorescence and phosphorescence (74% yield) at room temperature from a single molecule ensemble of (BzP)PB dispersed into a polymer host. The slow phosphorescence (208 ms lifetime) is very efficient…
Accurate computation of non-covalent, intermolecular interaction energies is important to understand various chemical phenomena, and quantum computers are anticipated to accelerate it. Although the state-of-the-art quantum computers are…
Rapid advancements in collection and dissemination of multi-platform molecular and genomics data has resulted in enormous opportunities to aggregate such data in order to understand, prevent, and treat human diseases. While significant…
Advances in photovoltaic technology are a viable route to contribute to cleaner and more sustainable energy solutions, placing perovskite-based materials among the best candidates for solar energy conversion. However, some challenges must…
Organic dopants are frequently used to surface-dope inorganic semiconductors. The resulted hybrid inorganic-organic materials have a crucial role in advanced functional materials and semiconductor devices. In this article, we study charge…
Determining the aqueous solubility of molecules is a vital step in many pharmaceutical, environmental, and energy storage applications. Despite efforts made over decades, there are still challenges associated with developing a solubility…
Prediction of metabolism in cytochrome P450s remains to be a crucial yet challenging topic in discovering and designing drugs, agrochemicals and nutritional supplements. The problem is challenging because the rate of P450 metabolism depends…
Prediction of patient survival using high-dimensional multi-omics data requires systematic feature selection methods that ensure predictive performance, sparsity, and reliability for prognostic biomarker discovery. We developed a hybrid…
Hydrogel/inorganic composites have attracted attention in many applications, such as optoelectronic devices, biosensors, catalysis, and energy storage because of their capacity to increase and regulate optical and electronic features. In…
An efficient descriptor model for fast screening of potential materials for solar cell applications is presented. It works for both excitonic and non-excitonic solar cells materials, and in addition to the energy gap it includes the…
Reconfigurable photonic devices are rapidly emerging as a cornerstone of next generation optical technologies, with wide ranging applications in quantum simulation, neuromorphic computing, and large-scale photonic processors. A central…
Efficient machine learning inference is essential for the rapid adoption of artificial intelligence across various domains.On-chip optical computing has emerged as a transformative solution for accelerating machine learning tasks, owing to…
Swift discovery of spin-crossover materials for their potential application in quantum information devices requires techniques which enable efficient identification of suitably bistable candidates. To this end, we screened the Cambridge…
Ternary chalcostibite copper antimony selenide (CuSbSe2) is a promising absorber material for next generation thin film solar cells due to the non-toxic nature, earth-abundance, low-cost fabrication technique, optimum bandgap and high…
Recent advances in machine learning force fields (MLFFs) are revolutionizing molecular simulations by bridging the gap between quantum-mechanical (QM) accuracy and the computational efficiency of mechanistic potentials. However, the…