Proteins are the molecular machines of cells. They are produced in protein factories called ribosomes based on their ...
Automatically numbering and weighting electronic states instead of taking averages improves estimates of target molecular orbitals.
Abstract: In this paper, the effects of functionality on the dielectric behaviors of various epoxy resin blends are studied and compared. With the increase of functionality, more crosslinking points ...
CRISP is a post-simulation analysis package built on the Atomic Simulation Environment (ASE). It is designed for efficient and insightful analysis of molecular dynamics (MD) and other simulations, ...
Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Non-Commercial (NC): Only non-commercial uses of the work are permitted. A complete ...
PoreLab, The Njord Centre, Department of Physics, University of Oslo, Oslo, Norway We study the cavitation bubble that forms as a nano-scale spherical surface is detached from a flat surface using ...
Abstract: Since they offer profound insights into the atomic-level interactions between drug candidates and their biological targets, molecular dynamics (MD) simulations have become extremely ...
In context: Computational fluid dynamics (CFD) exploits the power of computer technology to study and predict how fluids behave under simulated conditions. Supercomputers can do wonders with CFD ...
Selenium is the third element of the group of chalcogens and is especially used in electrotechnical applications. Since many manufacturing processes use thin films of the material, knowledge of the ...
1 Department of Mechanical and Electrical Engineering, University of Shaoxing, Shaoxing, China 2 School of Energy and Power Engineering, Northeast Electric Power University, Jilin, China There has ...
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