Results 91 to 100 of about 98,681 (306)

Tuning VASP (ver. 6.2.1) performance on AMD supercomputers

, 2022
Dominik Legut, S. Arapan
openalex   +1 more source

Engineering Na‐Rich P2‐Type Layered Oxides Through Li/Ti Dual Doping for Oxygen Redox Activation and Superior Structural Stability

Advanced Energy Materials, EarlyView.
P2‐type sodium layered oxides have potential for high‐voltage operation but suffer from structural instability and capacity fading. This work demonstrates that synergistic Li and Ti co‐doping enhances sodium inventory, suppresses detrimental phase transitions, and activates reversible lattice oxygen redox.
Rishika Jakhar, Shrestha Ghosh, Adesh Rohan Mishra, Shristi Pradhan, Debalina Sarkar, Yuanlong Bill Zheng, Zengqing Zhuo, Tianyi Li, Lu Ma, Minghao Zhang, Shyue Ping Ong, Matthew Li, Leeann Sun, Prabhat Thapliyal, Jing Wang, Abhik Banerjee, Ying Shirley Meng   +16 more
wiley   +1 more source

Scalable3-BO: Big Data Meets HPC - A Scalable Asynchronous Parallel High-Dimensional Bayesian Optimization Framework on Supercomputers [PDF]

, 2021
Anh Tran
openalex   +1 more source

Taguchi–Bayesian Sampling: A Roadmap for Polymer Database Construction Toward Small Representative Machine Learning

Advanced Intelligent Discovery, EarlyView.
This article establishes a Taguchi–Bayesian sampling strategy to reconstruct polymer processing–property landscape at minimal sampling cost, generically building the roadmap for materials database construction from sampling their vast design space. This sampling strategy is featured by an alternating lesson between uniformity and representativeness ...
Han Liu, Liantang Li
wiley   +1 more source

CLEX: Yet Another Supercomputer Architecture? [PDF]

, 2016
We propose the CLEX supercomputer topology and routing scheme. We prove that CLEX can utilize a constant fraction of the total bandwidth for point-to-point communication, at delays proportional to the sum of the number of intermediate hops and the ...
Lenzen, Christoph, Wattenhofer, Roger
core   +2 more sources

Biodegradable and Bioinspired UV Light Recognition via Sustainable Synaptic Transistors for Artificial Intelligence Vision Systems

Advanced Intelligent Systems, EarlyView.
We report a biodegradable electrolyte‐gated synaptic phototransistor that combines low‐power UV sensing with memory functionality, offering a sustainable platform for AI vision systems and health‐monitoring technologies. Presented here is a biodegradable, bioinspired synaptic phototransistor (SPT) based on an electrolyte‐gated field‐effect transistor ...
Theodoros Serghiou, Rogério Morais, Douglas Henrique Vieira, Neri Alves, Roghaieh Parvizi, Jeff Kettle   +5 more
wiley   +1 more source

Il Supercalcolatore Pre-Exascale Leonardo: contributi al Mondo del Patrimonio Culturale

Archeomatica, 2023
In late 2022, the Bologna Technopole unveiled its latest pre-exascale supercomputer, Leonardo. This new supercomputer facility will support a wide range of scientific research and Cultural Heritage initiatives, offering exciting possibilities for ...
Antonella Guidazzoli, Maria Chiara Liguori   +1 more
doaj  

DLIGAND2: an improved knowledge-based energy function for protein–ligand interactions using the distance-scaled, finite, ideal-gas reference state

Journal of Cheminformatics, 2019
Performance of structure-based molecular docking largely depends on the accuracy of scoring functions. One important type of scoring functions are knowledge-based potentials derived from known three-dimensional structures of proteins and/or protein ...
Pin Chen, Yaobin Ke, Yutong Lu, Yunfei Du, Jiahui Li, Hui Yan, Huiying Zhao, Yaoqi Zhou, Yuedong Yang   +8 more
doaj   +1 more source

Optimization of large matrix calculations for execution on the Cray X-MP vector supercomputer [PDF]

A considerable volume of large computational computer codes were developed for NASA over the past twenty-five years. This code represents algorithms developed for machines of earlier generation. With the emergence of the vector supercomputer as a viable,
Hornfeck, William A.
core   +1 more source

Proteinvermittelte Kupfer‐Redoxregulation: Rolle von Disulfidbrücken und allosterischer Modulation

Angewandte Chemie, EarlyView.
Copper binding triggers structural changes that expose a reactive disulphide bridge, enabling intrinsic Cu(II) reduction in folded proteins. SAXS, XAS, and QM/MM simulations reveal how globular proteins such as HSA and SOD1 employ disulphide‐mediated dynamics to modulate site accessibility and control copper redox chemistry.
Rebecca Sternke‐Hoffmann, Chang Liu, Xue Wang, Hegne Pupart, Xun Sun, Jan Gui‐Hyon Dreiser, Peep Palumaa, Qinghua Liao, Matthias Krack, Jinghui Luo   +9 more
wiley   +1 more source