Publications related to Entropy as a tool for crystal discovery

Direct Visualization of Atomic-Scale Heterogeneous Structure Dynamics in MnO2 Nanowires

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 ...

AMER CHEMICAL SOC2021

Robust Generalization via f−Mutual Information

Michael Christoph Gastpar, Amedeo Roberto Esposito, Ibrahim Issa

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 ...

IEEE2020

Robust Generalization via $\alpha$-Mutual Information

Michael Christoph Gastpar, Amedeo Roberto Esposito, Ibrahim Issa

The aim of this work is to provide bounds connecting two probability measures of the same event using Rényi

\alpha

-Divergences and Sibson’s

\alpha

-Mutual Information, a generalization of respectively the Kullback-Leibler Divergence and Shannon’s Mutual ...

ETHZ2020

Entropy in Spin Relaxation, Spintronics, and Magnetic Resonance

Ferenc Simon

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 ...

WILEY-V C H VERLAG GMBH2020

Electrochemical reconstruction of ZnO for selective reduction of CO2 to CO

Andreas Züttel, Emanuele Moioli, Wen Luo, Jie Zhang, Kun Zhao, Qin Zhang

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 ...

2020

A sequence-dependent coarse-grain model of B-DNA with explicit description of bases and phosphate groups parametrised from large scale Molecular Dynamics simulations

Alessandro Samuele Patelli

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 ...

EPFL2019

New refinement of the crystal structure of Zn(NH3)(2)Cl-2 at 100 K

Arnaud Magrez, Trpimir Ivsic

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 ...

2019

Generalized maximum entropy estimation

John Lygeros, Tobias Sutter

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 ...

2019

Deciphering crystal packing effects in the spin crossover of six [Fe-II(2-pic)(3)]Cl-2 solvatomorphs

Sergio Vela Llausi

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 ...

ROYAL SOC CHEMISTRY2019

New refinement of the crystal structure of Zn(NH3)2Cl2 at 100 K

Arnaud Magrez, Trpimir Ivsic

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 ...

2019

Entropy as a tool for crystal discovery

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Direct Visualization of Atomic-Scale Heterogeneous Structure Dynamics in MnO2 Nanowires

Robust Generalization via f−Mutual Information

Robust Generalization via $\alpha$-Mutual Information

Entropy in Spin Relaxation, Spintronics, and Magnetic Resonance

Electrochemical reconstruction of ZnO for selective reduction of CO2 to CO

A sequence-dependent coarse-grain model of B-DNA with explicit description of bases and phosphate groups parametrised from large scale Molecular Dynamics simulations

New refinement of the crystal structure of Zn(NH3)(2)Cl-2 at 100 K

Generalized maximum entropy estimation

Deciphering crystal packing effects in the spin crossover of six [Fe-II(2-pic)(3)]Cl-2 solvatomorphs

New refinement of the crystal structure of Zn(NH3)2Cl2 at 100 K

Deciphering crystal packing effects in the spin crossover of six [Fe-II(2-pic)(3)]Cl-2 solvatomorphs

Direct Visualization of Atomic-Scale Heterogeneous Structure Dynamics in MnO2 Nanowires

Robust Generalization via $\alpha$-Mutual Information

New refinement of the crystal structure of Zn(NH3)2Cl2 at 100 K

Electrochemical reconstruction of ZnO for selective reduction of CO2 to CO

Robust Generalization via f−Mutual Information

A sequence-dependent coarse-grain model of B-DNA with explicit description of bases and phosphate groups parametrised from large scale Molecular Dynamics simulations

New refinement of the crystal structure of Zn(NH3)(2)Cl-2 at 100 K

Entropy in Spin Relaxation, Spintronics, and Magnetic Resonance

Generalized maximum entropy estimation