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Influence of dispersive long-range interactions on properties of vapour–liquid equilibria and interfaces of binary Lennard-Jones mixtures
Simon Stephan
2019-12-12T02:28:57Z
Quantitative assessment of reparameterized PM6 (rPM6) for hydrogen abstraction reactions
Toru Saito
2019-12-06T23:12:03Z
dataset
Theoretical explanation for the DNA cleavage by GO with cation: anti-cooperativity effect among the π⋯π, cation⋯π/σ and H-bonding interactions in cytosine⋯GO⋯M
n+
(M
n+
= Na
+
, Mg
2+
, Al
3+
)
*
Ying-hu Zhao
2019-11-22T13:22:18Z
Au
2
Si
20
: a honeycomb-shaped structure with short Au−Au single bond at the centre coordinated by twelve Si
5
pentagons and reinforced by strong Au−Si interactions and aromaticity
Sheng-Jie Lu
2019-11-21T08:38:30Z
Globally accurate potential energy surface for PH
2
+
(1
1
A′) by using the switching function formalism
Y. L. Lü
2019-11-14T06:25:16Z
Dynamical fluxionality, multiplicity of geometrical forms, and electronic properties of anionic, neutral, and cationic Ta
n
Si
12
(
n
= 1–3) clusters: quantum chemical calculations
Sheng-Jie Lu
2019-10-25T10:18:56Z
Alchemical molecular dynamics for inverse design
Pengji Zhou
2019-10-23T11:37:20Z
Electron detachment dynamics of the iodide-guanine cluster: does ionization occur from the iodide or from guanine?
Rosaria Cercola
2019-10-21T04:00:44Z
Predicting and researching adsorption configurations of pyridazine on Si(100) surface by means of X-ray spectroscopies in theory
Jun-Rong Zhang
2019-10-17T11:30:12Z
Effect of fluorination on the partitioning of alcohols
Mohammad Soroush Barhaghi
2019-10-10T07:13:59Z
