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WIREs Comput Mol Sci
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Wiley Interdisciplinary Reviews:
WIREs Computational Molecular Science
Volume 10 Issue 1 (January 2020)
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Cover Image, Volume 10, Issue 1
Published Online: Dec 06 2019
DOI: 10.1002/wcms.1459
The cover image is based on the Advance Review Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments by Aditya Wibawa Sakti, Yoshifumi Nishimura and Hiromi Nakai. https://doi.org/10.1002/wcms.1419
Abstract Full article on Wiley Online Library:   HTML | PDF

Opinion

Making machine learning a useful tool in the accelerated discovery of transition metal complexes
Published Online: Aug 02 2019
DOI: 10.1002/wcms.1439
An outlook on the challenges and opportunities for making machine learning models a mainstream tool in computational chemistry to accelerate discovery in open‐shell transition metal chemistry.
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

Quasistructural molecules
Published Online: Jul 24 2019
DOI: 10.1002/wcms.1432
Pictorial representation of the quantum graph applied to the quantum‐dynamical description of the low‐energy vibrations of CH5+. The 120 internal rotation and 60 flip edges connecting the 120 equivalent vertices (versions) are indicated by blue and red lines, respectively
Abstract Full article on Wiley Online Library:   HTML | PDF
Theoretical X‐ray spectroscopy of transition metal compounds
Published Online: Jul 24 2019
DOI: 10.1002/wcms.1433
Calculations of various types of X‐ray spectroscopic observables are challenging and require modification of the existing quantum‐chemistry methods.
Abstract Full article on Wiley Online Library:   HTML | PDF
The quantum chemistry of attosecond molecular science
Published Online: Jul 18 2019
DOI: 10.1002/wcms.1430
Attosecond XUV pulses ionize molecules and generate electronic wave packets that rapidly evolve in time ultimately dictating their chemistry.
Abstract Full article on Wiley Online Library:   HTML | PDF
From machine learning to deep learning: Advances in scoring functions for protein–ligand docking
Published Online: Jun 27 2019
DOI: 10.1002/wcms.1429
This overview summarizes the progress of traditional ML‐based SFs in the last few years and provides insights into recently developed DL‐based SFs
Abstract Full article on Wiley Online Library:   HTML | PDF
Simulation and design of energy materials accelerated by machine learning
Published Online: Jun 13 2019
DOI: 10.1002/wcms.1421
Application of machine learning in accelerating the energy materials exploration.
Abstract Full article on Wiley Online Library:   HTML | PDF
Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments
Published Online: May 31 2019
DOI: 10.1002/wcms.1419
We review the current quantum‐mechanical molecular dynamics studies of proton transfer in various water‐based environments, namely liquid water, ice phases, and confined water environment, as well as in carbon capture and storage technology.
Abstract Full article on Wiley Online Library:   HTML | PDF
Learning from nature: Understanding hydrogenase enzyme using computational approach
Published Online: May 28 2019
DOI: 10.1002/wcms.1422
Computer‐aided learning and understanding of [NiFe] hydrogenases and their catalysis role for hydrogen oxidation reaction advance the development of bio‐inspired molecular catalysts.
Abstract Full article on Wiley Online Library:   HTML | PDF

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