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The crystal structure of [ZnCl2(NH3)(2)], diamminedichloridozinc, was reinvestigated at low temperature, revealing the positions of the hydrogen atoms and thus a deeper insight into the hydrogen-bonding scheme in the crystal packing. In comparison with pre ...
The entropy change during spin relaxation for a realistic model system is studied, whose spin dynamics can be handled with the Boltzmann equation. The time evolution of the von Neumann entropy is monitored during the process and is compared with the recent ...
In this work we investigate how the crystal packing affects the spin crossover (SCO) of [Fe-II(2-pic)(3)]Cl-2. Four alcohol solvatomorphs of this compound have been reported to present a transition from a singlet low spin (LS, S = 0) to a quintet high spin ...
We consider the problem of estimating a probability distribution that maximizes the entropy while satisfying a finite number of moment constraints, possibly corrupted by noise. Based on duality of convex programming, we present a novel approximation scheme ...
The crystal structure of [ZnCl2(NH3)2], diamminedichloridozinc, was re-investigated at low temperature, revealing the positions of the hydrogen atoms and thus a deeper insight into the hydrogen-bonding scheme in the crystal packing. In comparison with pr ...
The aim of this work is to provide bounds connecting two probability measures of the same event using Rényi α-Divergences and Sibson’s α-Mutual Information, a generalization of respectively the Kullback-Leibler Divergence and Shannon’s Mutual ...
We introduce a sequence-dependent coarse-grain model of double-stranded DNA with an explicit description of both the bases and the phosphate groups as interacting rigid-bodies. The model parameters are trained on extensive, state-of-the-art large scale mol ...
Manganese oxides are attracting great interest owing to their rich polymorphism and multiple valent states, which give rise to a wide range of applications in catalysis, capacitors, ion batteries, and so forth. Most of their functionalities are connected t ...
Electrocatalytic conversion of CO2 to valuable chemicals is a highly promising route to close the carbon cycle. Herein, Zn catalysts derived from electrochemical reconstruction of ZnO materials are presented as efficient CO2-to-CO catalysts. We found that ...
Given two probability measures P and Q and an event E, we provide bounds on P(E) in terms of Q(E) and f-divergences. In particular, the bounds are instantiated when the measures considered are a joint distribution and the corresponding product of marginals ...