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Quantum‐mechanical condensed matter simulations with CRYSTAL
10.1002/wcms.1360 2018-03-04 The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a basis set, which makes it possible to perform all‐electron as well as pseudopotentia... |
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Gas sensing and capturing based on two‐dimensional layered materials: Overview from theoretical perspective
10.1002/wcms.1361 2018-02-16 Toxic gas detection and capture are two important topics, which are highly related with human health and environments. Recently, theoretical simulations based on first‐principles calculations have suggested two‐dimensional (2D) materials to be as ideal candid... |
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Cover Image, Volume 8, Issue 2
10.1002/wcms.1362 2018-02-15 The cover image, by Xixi Hu et al., is based on the Advanced Review State-to-state photodissociation dynamics of the water molecule, DOI: 10.1002/wcms.1350. The cover image, by Xixi Hu et al., is based on the Advanced Review State-to-state photodissociation d... |
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Revisiting the earliest signatures of amyloidogenesis: Roadmaps emerging from computational modeling and experiment
10.1002/wcms.1359 2018-02-13 Neurodegenerative amyloidogenesis begins with the aggregation of intrinsically disordered proteins (IDPs), which is the first step in a cascade of assembly events that can lead to insoluble fibrous deposits in brain tissue. IDP conformations that promote form... |
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Molecular simulations in drug delivery: Opportunities and challenges
10.1002/wcms.1358 2018-02-01 Molecular simulations are promising tools for in silico design of drug delivery formulations, as they provide a prediction of formulation properties prior to synthesis thus minimizing the need for in vitro and in vivo experimentation. The detailed molecular i... |
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Periodic and fragment models based on the local correlation approach
10.1002/wcms.1357 2018-01-17 A rigorous treatment of dynamical electron correlation in crystalline solids is one of the main challenges in today's materials quantum chemistry and theoretical solid state physics. In this study, we address this problem by using the local correlation approa... |
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The GW approximation: content, successes and limitations
10.1002/wcms.1344 2017-12-27 Many observables such as the density, total energy, or electric current, can be expressed explicitly in terms of the one-body Green's function, which describes electron addition or removal to or from a system. An efficient way to determine such a Green's func... |
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Cover Image, Volume 8, Issue 1
10.1002/wcms.1356 2017-12-15 The cover image, by Vasanthanathan Poongavanam et al., is based on the Overview Integrative approaches in HIV-1 non-nucleoside reverse transcriptase inhibitor design, DOI: 10.1002/wcms.1328. The cover image, by Vasanthanathan Poongavanam et al., is based on t... |
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In silico toxicology: comprehensive benchmarking of multi-label classification methods applied to chemical toxicity data
10.1002/wcms.1352 2017-12-04 Comprehensive assessment of multi-label classification methods applied to compounds that may cause several toxicity effects. |
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Growth control, interface behavior, band alignment, and potential device applications of 2D lateral heterostructures
10.1002/wcms.1353 2017-11-29 Schottky barrier height and band alignment of 2D lateral metal/semiconductor and semiconductor/semiconductor heterostructures. |