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Vibrational spectroscopy by means of first‐principles molecular dynamics simulations
Vibrational spectroscopy is one of the most important experimental techniques for the
characterization of molecules and materials. Spectroscopic signatures retrieved in …
characterization of molecules and materials. Spectroscopic signatures retrieved in …
Numerical modeling of multiphase flows in microfluidics and micro process engineering: a review of methods and applications
M Wörner - Microfluidics and nanofluidics, 2012 - Springer
This article presents a comprehensive review of numerical methods and models for interface
resolving simulations of multiphase flows in microfluidics and micro process engineering …
resolving simulations of multiphase flows in microfluidics and micro process engineering …
86 PFLOPS deep potential molecular dynamics simulation of 100 million atoms with ab initio accuracy
We present the GPU version of DeePMD-kit, which, upon training a deep neural network
model using ab initio data, can drive extremely large-scale molecular dynamics (MD) …
model using ab initio data, can drive extremely large-scale molecular dynamics (MD) …
Molecular dynamics
B Leimkuhler, C Matthews - Interdisciplinary applied mathematics, 2015 - Springer
For a number of years, we have been exploring the underpinnings of algorithms for
simulating molecular dynamics from a mathematics perspective, ie as outsiders. We have …
simulating molecular dynamics from a mathematics perspective, ie as outsiders. We have …
Atomistic calculations and materials informatics: A review
L Ward, C Wolverton - Current Opinion in Solid State and Materials …, 2017 - Elsevier
In recent years, there has been a large effort in the materials science community to employ
materials informatics to accelerate materials discovery or to develop new understanding of …
materials informatics to accelerate materials discovery or to develop new understanding of …
Grain-size dependent mechanical behavior of nanocrystalline metals
Grain size has a profound effect on the mechanical response of metals. Molecular dynamics
continues to expand its range from a handful of atoms to grain sizes up to 50 nm, albeit …
continues to expand its range from a handful of atoms to grain sizes up to 50 nm, albeit …
Atomistic modeling of interfaces and their impact on microstructure and properties
Atomic-level modeling of materials provides fundamental insights into phase stability,
structure and properties of crystalline defects, and to physical mechanisms of many …
structure and properties of crystalline defects, and to physical mechanisms of many …
Molecular scale simulations on thermoset polymers: A review
C Li, A Strachan - Journal of polymer science part B: polymer …, 2015 - Wiley Online Library
This article reviews the field of molecular simulations of thermoset polymers. This class of
polymers is of interest in applications ranging from structural components for aerospace to …
polymers is of interest in applications ranging from structural components for aerospace to …
iRASPA: GPU-accelerated visualization software for materials scientists
D Dubbeldam, S Calero, TJH Vlugt - Molecular Simulation, 2018 - Taylor & Francis
A new macOS software package, iRASPA, for visualisation and editing of materials is
presented. iRASPA is a document-based app that manages multiple documents with each …
presented. iRASPA is a document-based app that manages multiple documents with each …
[كتاب][B] Introduction to computational materials science: fundamentals to applications
R LeSar - 2013 - books.google.com
Emphasising essential methods and universal principles, this textbook provides everything
students need to understand the basics of simulating materials behaviour. All the key topics …
students need to understand the basics of simulating materials behaviour. All the key topics …