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2016, SpringerBriefs in Molecular Science, ISBN 9811014841
Web Resource
1959, 9 p. illus., diagrs.
Book
Journal of Non-Crystalline Solids, ISSN 0022-3093, 08/2019, Volume 517, p. 83
Molecular dynamic simulations were performed for liquid Al.sub.72Ni.sub.16Co.sub.12 to study the transport properties and the Stokes-Einstein relation (SER).... 
Molecular dynamics
Journal Article
Chemical Physics, ISSN 0301-0104, 08/2019, Volume 524, p. 118
In the quest for non-metallic superalkali cation without an electronegative core, we investigate BH.sub.x.sup.+ clusters (x = 1--6) using MP2/6-311++G(d,p)... 
Molecular dynamics
Journal Article
Journal of Materials Science, ISSN 0022-2461, 01/2019, Volume 54, Issue 1, p. 493
Journal Article
Journal of chemical theory and computation, ISSN 1549-9618, 12/2018, Volume 14, Issue 12, pp. 6748 - 6749
Journal Article
Scripta Materialia, ISSN 1359-6462, 01/2018, Volume 143, p. 86
We study the short-range structural order in liquid gallium prepared by ab initio molecular dynamics simulations. We found that at 400K, which is close to the... 
Molecular dynamics
Journal Article
by Song, H.Y and Wang, M and Deng, Q and Li, Y.L
Journal of Non-Crystalline Solids, ISSN 0022-3093, 06/2018, Volume 490, p. 13
To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1016/j.jnoncrysol.2018.03.036... 
Molecular dynamics
Journal Article
Computational Materials Science, ISSN 0927-0256, 12/2018, Volume 155, p. 476
To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1016/j.commatsci.2018.09.022... 
Molecular dynamics
Journal Article
Acta Materialia, ISSN 1359-6454, 05/2017, Volume 129, p. 398
To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1016/j.actamat.2017.03.006 
Molecular dynamics
Journal Article
Biophysical Journal, ISSN 0006-3495, 02/2017, Volume 112, Issue 3, p. 363
Journal Article
Biophysical Journal, ISSN 0006-3495, 02/2017, Volume 112, Issue 3, p. 521
Journal Article
Biophysical Journal, ISSN 0006-3495, 02/2017, Volume 112, Issue 3, p. 379
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 09/2018, Volume 1167, p. 255
The local structure of (CH.sub.3NH.sub.3).sub.2CdBr.sub.4 as a function of temperature was investigated by .sup.1H MAS NMR, .sup.13C CP/MAS NMR, .sup.14N NMR,... 
Molecular dynamics
Journal Article
Chemical Biology & Drug Design, ISSN 1747-0277, 05/2019, Volume 93, Issue 5, p. 883
This study investigates the structural distinctiveness of orthosteric ligand-binding sites of several human [beta].sub.2 adrenergic receptor ([beta].sub.2-AR)... 
Molecular dynamics
Journal Article
Chemical Engineering Journal, ISSN 1385-8947, 04/2017, Volume 313, p. 1184
* Alkalis has only marginal influence on the structure of molten aluminosilicates. * Na.sup.+ ion prefers to located in the bridging/non-bridging oxygen... 
Molecular dynamics
Journal Article
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