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WIREs Comput Mol Sci
Impact Factor: 8.127

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Wiley Interdisciplinary Reviews:
WIREs Computational Molecular Science
Volume 10 Issue 2 (March 2020)
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Cover Image

Cover Image, Volume 10, Issue 2
Published Online: Feb 12 2020
DOI: 10.1002/wcms.1467
The cover image is based on the Advanced Review Bridging chromatin structure and function over a range of experimental spatial and temporal scales by molecular modeling by Stephanie Portillo‐Ledesma and Tamar Schlick. https://doi.org/10.1002/wcms.1434
Abstract Full article on Wiley Online Library:   HTML | PDF

Overview

Classical molecular dynamics on graphics processing unit architectures
Published Online: Sep 05 2019
DOI: 10.1002/wcms.1444
Performance trend for CUDA‐supported NVIDIA GeForce desktop graphics processing units (GPUs) with regards to single‐precision theoretical peak GFLOPS across different models. The photo in the upper‐left corner depicts the GeForce GTX 970 GPU by NVIDIA, featuring about 3500 GFLOPS single‐precision processing power and 4 GB memory.
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

The Chronus Quantum software package
Published Online: Sep 10 2019
DOI: 10.1002/wcms.1436
The Chronus Quantum (ChronusQ) software package is an electronic structure software package specializing in time dependent and relativistic electronic structure theory written in modern C++.
Abstract Full article on Wiley Online Library:   HTML | PDF
Bridging chromatin structure and function over a range of experimental spatial and temporal scales by molecular modeling
Published Online: Aug 06 2019
DOI: 10.1002/wcms.1434
The interplay between molecular modeling and experimental techniques to decipher chromatin structure and function.
Abstract Full article on Wiley Online Library:   HTML | PDF
Hybrid discrete‐continuum solvation methods
Published Online: Aug 04 2019
DOI: 10.1002/wcms.1440
Hybrid cluster‐continuum solvation approach usually provides more reliable description of ionic reactions in solution phase than pure continuum solvation.
Abstract Full article on Wiley Online Library:   HTML | PDF
Surface hopping methods for nonadiabatic dynamics in extended systems
Published Online: Jul 29 2019
DOI: 10.1002/wcms.1435
Recent method developments have provided efficient and reliable solutions to the complex surface crossings in trajectory surface hopping simulations of nonadiabatic dynamics, thus promising for general charge and exciton dynamics in extended systems (e.g., aggregates, polymers, surfaces, interfaces, and solids).
Abstract Full article on Wiley Online Library:   HTML | PDF
External electric field effects on chemical structure and reactivity
Published Online: Jul 26 2019
DOI: 10.1002/wcms.1438
External electric fields enable an unprecedented control over chemical structure and reactivity/selectivity: they induce bond dissociation, catalysis/inhibition, and regio‐/stereocontrol. Harnessing electrostatics could be a real game‐changer in chemical synthesis.
Abstract Full article on Wiley Online Library:   HTML | PDF

Focus Article

Advances and challenges in modeling solvated reaction mechanisms for renewable fuels and chemicals
Published Online: Oct 17 2019
DOI: 10.1002/wcms.1446
Molecular solvation treated by different modeling approaches.
Abstract Full article on Wiley Online Library:   HTML | PDF

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