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WIREs Comput Mol Sci
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Wiley Interdisciplinary Reviews:
Computational Molecular Science
Volume 8 Issue 3 (May/June 2018)
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Cover Image, Volume 8, Issue 3
Published Online: Apr 16 2018
DOI: 10.1002/wcms.1368
The cover image, by Malgorzata Biczysko et al., is based on the Advanced Review Computational challenges in Astrochemistry, DOI: 10.1002/wcms.1349.
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

The GW approximation: content, successes and limitations
Published Online: Dec 27 2017
DOI: 10.1002/wcms.1344
The GW approximation can be understood from a picture where an electron that propagates in a system is represented by an object traveling on water: in the Hartree‐Fork approximation, the water would be frozen. In the GWA, the electron acts like a boat that creates waves, since it couples to other excitations in the system. These “waves”, which can for example be plasmons, change the propagation of the electron.
Abstract Full article on Wiley Online Library:   HTML | PDF
In silico toxicology: comprehensive benchmarking of multi‐label classification methods applied to chemical toxicity data
Published Online: Dec 04 2017
DOI: 10.1002/wcms.1352
Comprehensive assessment of multi‐label classification methods applied to compounds that may cause several toxicity effects.
Abstract Full article on Wiley Online Library:   HTML | PDF
Computational challenges in Astrochemistry
Published Online: Nov 23 2017
DOI: 10.1002/wcms.1349
Cosmic evolution from simplicity to complexity: the crucial challenges in the computational spectroscopy of astroCOMs can be successfully overcome by combining state‐of‐the‐art quantum‐mechanical approaches with ad hoc treatments of the nuclear motion.
Abstract Full article on Wiley Online Library:   HTML | PDF
Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review
Published Online: Nov 13 2017
DOI: 10.1002/wcms.1346
Atomistic modeling of graphene/h‐BN nanocomposites.
Abstract Full article on Wiley Online Library:   HTML | PDF
Energy decomposition analysis
Published Online: Nov 10 2017
DOI: 10.1002/wcms.1345
First column: Plot of the deformation densities Δρ1–4 with associated stabilization energies ΔE1–4 of the four most important orbital interactions in B2(NHCMe)2. The color code for the charge flow is red→light blue. Third and fourth column: Plot of the interacting donor and acceptor orbitals and calculated eigenvalues ε of (NHCMe)2 and (1Σg+) B2. Second column: Resulting MOs of the complex B2(NHCMe)2.
Abstract Full article on Wiley Online Library:   HTML | PDF

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