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WIREs Comput Mol Sci
Impact Factor: 8.127
Wiley Interdisciplinary Reviews:
Computational Molecular Science
Volume 9 Issue 2 (March 2019)
Page 0 - 0

Overviews

Perspective on computational simulations of glycosaminoglycans
Published Online: Sep 10 2018
DOI: 10.1002/wcms.1388
Performing MD simulation for glycosaminoglycans
Abstract Full article on Wiley Online Library:   HTML | PDF
Theoretical studies on tunable electronic structures and potential applications of two‐dimensional arsenene‐based materials
Published Online: Jul 20 2018
DOI: 10.1002/wcms.1387
Schematic illustration of 2D arsenene‐based nanomaterials and their electronic structure properties
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

The DFT/MRCI method
Published Online: Oct 23 2018
DOI: 10.1002/wcms.1394
The DFT/MRCI method employs a few empirically adjusted global parameters for modifying the CI Hamiltonian matrix elements. Benchmark calculations attest to its remarkably good performance for excited‐state energies and other spectral properties at moderate computational expense.
Abstract Full article on Wiley Online Library:   HTML | PDF
Electronic energy transfer in biomacromolecules
Published Online: Sep 13 2018
DOI: 10.1002/wcms.1392
Molecular simulations of electronic energy transfer in biomacromolecules allow overcoming the main limitations of Förster theory: deviations from the dipole approximation, screening effects, coupling fluctuations and exciton delocalization.
Abstract Full article on Wiley Online Library:   HTML | PDF
Hyperconjugation
Published Online: Sep 06 2018
DOI: 10.1002/wcms.1389
This review outlines the role of hyperconjugative interactions in the structure and reactivity of organic molecules. After defining the common hyperconjugative patterns, we discuss the main factors controlling the magnitude of hyperconjugative effects, including orbital symmetry, energy gap, electronegativity, and polarizability. The danger of underestimating the contribution of hyperconjugative interactions are illustrated by a number of spectroscopic, conformational, and structural effects. The stereoelectronic nature of hyperconjugation offers useful ways for control of molecular stability and reactivity. New manifestations of hyperconjugative effects continue to be uncovered by theory and experiments.
Abstract Full article on Wiley Online Library:   HTML | PDF
Disassembling solvation free energies into local contributions—Toward a microscopic understanding of solvation processes
Published Online: Aug 30 2018
DOI: 10.1002/wcms.1390
Novel computational tools provide microscopic insights into the thermodynamics of solvation and its impact on total free energy landscapes.
Abstract Full article on Wiley Online Library:   HTML | PDF

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