Publications related to Configuration entropy

Enhanced Room-Temperature Ionic Conductivity of NaCB11H12 via High-Energy Mechanical Milling

Laura Piveteau, Claudia Esther Avalos, Radovan Cerny, Matteo Brighi

The body-centered cubic (bcc) polymorph of NaCB11H12 has been stabilized at room temperature by highenergy mechanical milling. Temperature-dependent electrochemical impedance spectroscopy shows an optimum at 45-min milling time, leading to an rt conductivi ...

AMER CHEMICAL SOC2021

Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

Alberto Fabrizio, Benjamin André René Meyer, Raimon Fabregat I De Aguilar-Amat, Daniel Hollas

This work combines a machine learning potential energy function with a modular enhanced sampling scheme to obtain statistically converged thermodynamical properties of flexible medium-size organic molecules at high ab initio level. We offer a modular envir ...

AMER CHEMICAL SOC2020

First principles study of the effect of hydrogen in austenitic stainless steels and high entropy alloys

William Curtin, Xiao Zhou

Hydrogen (H) embrittlement in multicomponent austenitic alloys is a serious limitation to their application in many environments. Recent experiments show that the High-Entropy Alloy (HEA) CoCrFeMnNi absorbs more H than 304 Stainless Steel but is less prone ...

PERGAMON-ELSEVIER SCIENCE LTD2020

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

Michele Ceriotti, Mariana Rossi Carvalho

Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQEs) influence the structural stability and the dynamical properties of t ...

2018

Polarization of the Renyi Information Dimension With Applications to Compressed Sensing

Emmanuel Abbé, Saeid Haghighatshoar

In this paper, we show that the Hadamard matrix acts as an extractor over the reals of the Renyi Information Dimension (RID), in an analogous way to how it acts as an extractor of the discrete entropy over finite fields. More precisely, we prove that the R ...

Ieee-Inst Electrical Electronics Engineers Inc2017

Statistical-thermodynamics modelling of the built environment in relation to urban ecology

Jean-Louis Scartezzini, Nahid Mohajeri Pour Rayeni

Various aspects of the built environment have important effects on ecology. Providing suitable metrics for the built forms so as to quantify and model their internal relations and external ecological footprints, however, remains a challenge. Here we provid ...

Elsevier2015

Toward Knowledge-Based Grain-Boundary Engineering of Transparent Alumina Combining Advanced TEM and Atomistic Modeling

Paul Bowen, Cécile Hébert, Marco Cantoni, Michael Stuer, Farhang Nabiei, Abhishek Tewari

Transition element dopants (e.g., Y, La) are commonly used as sintering aids in polycrystalline alumina ceramics, which segregate to the grain boundaries and control the grain-boundary mobility. However, due to the extremely thin (

Wiley-Blackwell2015

Neighbourhood morphology and solar irradiance in relation to urban climate

Jean-Louis Scartezzini, Dan Assouline, Nahid Mohajeri Pour Rayeni, Govinda Upadhyay

Assessing the relationship between neighbourhood morphology and urban climate is becoming increasingly important as cities continue to grow and the climate continues to change. Here we focus on the impact of (1) shapes and sizes of buildings, (2) street la ...

2015

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Configuration entropy

Enhanced Room-Temperature Ionic Conductivity of NaCB11H12 via High-Energy Mechanical Milling

Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

First principles study of the effect of hydrogen in austenitic stainless steels and high entropy alloys

First principles study of the effect of hydrogen in austenitic stainless steels and high entropy alloys

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

Polarization of the Renyi Information Dimension With Applications to Compressed Sensing

Statistical-thermodynamics modelling of the built environment in relation to urban ecology

Toward Knowledge-Based Grain-Boundary Engineering of Transparent Alumina Combining Advanced TEM and Atomistic Modeling

Neighbourhood morphology and solar irradiance in relation to urban climate

Multi Terminal Probabilistic Compressed Sensing

Graph Chatbot

Chat with Graph Search

Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

First principles study of the effect of hydrogen in austenitic stainless steels and high entropy alloys

Polarization of the Renyi Information Dimension With Applications to Compressed Sensing

Statistical-thermodynamics modelling of the built environment in relation to urban ecology

Neighbourhood morphology and solar irradiance in relation to urban climate

Toward Knowledge-Based Grain-Boundary Engineering of Transparent Alumina Combining Advanced TEM and Atomistic Modeling

Multi Terminal Probabilistic Compressed Sensing

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

Enhanced Room-Temperature Ionic Conductivity of NaCB11H12 via High-Energy Mechanical Milling

First principles study of the effect of hydrogen in austenitic stainless steels and high entropy alloys