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WIREs Comput Mol Sci
Impact Factor: 8.836

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Wiley Interdisciplinary Reviews:
Computational Molecular Science
Volume 9 Issue 1 (January/February 2019)
Page 0 - 0

Cover Image

Cover Image, Volume 9, Issue 1
Published Online: Dec 20 2018
DOI: 10.1002/wcms.1407
The cover image is based on the Advanced Review The hierarchical and perturbative forms of stochastic Schrödinger equations and their applications to carrier dynamics in organic materials by Yi Zhao et al., DOI: 10.1002/wcms.1375.
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Overview

High‐throughput computational screening of layered and two‐dimensional materials
Published Online: Jul 24 2018
DOI: 10.1002/wcms.1385
Based on high‐throughput computations and data‐mining algorithms, the experimentally available layered compounds are identified and the corresponding two‐dimensional (2D) materials can be further screened. These technologies could accelerate the development of 2D materials.
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

Reactive molecular dynamics: From small molecules to proteins
Published Online: Aug 24 2018
DOI: 10.1002/wcms.1386
Mixing of three 2‐dimensional surfaces (V1 to V3, left) to give the continuous, reactive 2‐dimensional surface (right).
Abstract Full article on Wiley Online Library:   HTML | PDF
The hierarchical and perturbative forms of stochastic Schrödinger equations and their applications to carrier dynamics in organic materials
Published Online: Jul 24 2018
DOI: 10.1002/wcms.1375
The TOC shows that two kinds of non‐Markovian stochastic Schrodinger equations, namely the hierarchical and the perturbative forms, as well as their applications to explore the carrier dynamics in organic materials are reviewed in this paper.
Abstract Full article on Wiley Online Library:   HTML | PDF
Local hybrid functionals: Theory, implementation, and performance of an emerging new tool in quantum chemistry and beyond
Published Online: Jul 20 2018
DOI: 10.1002/wcms.1378
Local hybrid functionals generalize the idea of hybrid functionals in density functional theory to position‐dependent exact‐exchange admixture, governed by a local mixing function. While the general idea has been proposed more than 15 years ago, implementation and construction has only now reached the stage where we can expect local hybrids to make a lasting impact on many areas of research. This advanced review provides a comprehensive picture of the current state of development of this promising class of functionals.
Abstract Full article on Wiley Online Library:   HTML | PDF
Eukaryotic cell dynamics from crawlers to swimmers
Published Online: Jul 19 2018
DOI: 10.1002/wcms.1376
Cell locomotion is essential for early development, angiogenesis, tissue regeneration, the immune response, and wound healing in multicellular organisms, and plays a very deleterious role in cancer metastasis in humans. Locomotion involves the detection and transduction of extracellular chemical and mechanical signals, integration of the signals into an intracellular signal, and the spatiotemporal control of the intracellular biochemical and mechanical responses that lead to force generation, morphological changes, and directed movement. In this review, we discuss some of the challenges that the integration of these processes poses and describe recent progress on some component processes.
Abstract Full article on Wiley Online Library:   HTML | PDF

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