Results 41 to 50 of about 98,681 (306)
Chiral SURMOFs for Vibrational Circular Dichroism: Multiscale Modeling and Experimental Insights
Advanced Functional Materials, EarlyView.The use of solid‐state vibrational circular dichroism (VCD) for MOFs is still somewhat unexplored, and in this work, it is shown that chiral surface‐anchored MOFs (SURMOFs) grown on CaF2 provide an excellent platform for VCD. Experimental results are validated through multiscale modeling, showing strong agreement across multiple spectroscopic ...
Ana C. Fingolo +9 more
wiley +1 more source
Potential COVID-19 papain-like protease PLpro inhibitors: repurposing FDA-approved drugs [PDF]
PeerJ, 2020 Using the crystal structure of SARS-CoV-2 papain-like protease (PLpro) as a template, we developed a pharmacophore model of functional centers of the PLpro inhibitor-binding pocket. With this model, we conducted data mining of the conformational database
Valentina L. Kouznetsova +4 more
doaj +2 more sources
Task mapping on a dragonfly supercomputer [PDF]
, 2017 The dragonfly network topology has recently gained traction in the design of high performance computing (HPC) systems and has been implemented in large-scale supercomputers.
Coskun, Ayse K. +3 more
core
, 2004 We discuss the performance of direct summation codes used in the simulation of astrophysical stellar systems on highly distributed architectures. These codes compute the gravitational interaction among stars in an exact way and have an O(N^2) scaling ...
Alessia Gualandris +15 more
core +1 more source
Intermediate Palomar Transient Factory: Realtime Image Subtraction Pipeline [PDF]
, 2016 A fast-turnaround pipeline for realtime data reduction plays an essential role in discovering and permitting follow-up observations to young supernovae and fast-evolving transients in modern time-domain surveys.
Cao, Yi +2 more
core +2 more sources
Advanced Functional Materials, EarlyView.Anion‐excessive gel‐based organic synaptic transistors (AEG‐OSTs) that can maintain electrical neutrality are developed to enhance synaptic plasticity and multistate retention. Key improvement is attributed to the maintenance of electrical neutrality in the electrolyte even after electrochemical doping, which reduces the Coulombic force acting on ...
Yousang Won +3 more
wiley +1 more source
Torus–Connected Cycles: A Simple and Scalable Topology for Interconnection Networks
International Journal of Applied Mathematics and Computer Science, 2015 Supercomputers are today made up of hundreds of thousands of nodes. The interconnection network is responsible for connecting all these nodes to each other.
Bossard Antoine, Kaneko Keiichi
doaj +1 more source
3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal
Journal of Cheminformatics, 2020 Background The increasing number of organic and inorganic structures promotes the development of the “Big Data” in chemistry and material science, and raises the need for cross-platform and web-based methods to search, view and edit structures.
Pin Chen +11 more
doaj +1 more source
Surface Diffusion in SnTe‐PbTe Monolayer Lateral Heterostructures
Advanced Functional Materials, EarlyView.The lateral heterostructures between 2D materials often suffer from the interdiffusion at the interfaces. Here, a surface diffusion mechanism is found to be dominating at the interfaces between semiconducting SnTe and PbTe monolayers. Atomically sharp interfaces can be achieved by suppressing this diffusion process. ABSTRACT The construction of complex
Jing‐Rong Ji +9 more
wiley +1 more source
Tryton Supercomputer Capabilities for Analysis of Massive Data Streams
Polish Maritime Research, 2015 The recently deployed supercomputer Tryton, located in the Academic Computer Center of Gdansk University of Technology, provides great means for massive parallel processing.
Krawczyk Henryk +2 more
doaj +1 more source