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Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials

Publications associées (70)

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James (Jim) Morgan was a leading figure in the field of environmental science and engineering. He championed the application of chemistry in the study of the environment and the design and optimization of environmental treatment processes. Jim influenced t ...

AMER CHEMICAL SOC2021

The experience of musical structure as computation : what can we learn?

Martin Alois Rohrmeier, Steffen Alexander Herff, Gabriele Cecchetti, Christoph Finkensiep

This paper presents an overview of the epistemological grounding of the computational approach to musical syntax as a tool to advance our understanding of the cognitive underpinnings of the musical experience. From the proposed perspective, formulations of ...

2021

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The distribution of electrolytes in an electric field usually relies on theories based on the Poisson-Boltzmann formalism. These models predict that, in the case of a metallic electrode, ionic charges screen the electrode potential, leading to concentratio ...

ROYAL SOC CHEMISTRY2020

MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree-Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive o ...

AMER INST PHYSICS2020

Computational characterisation of the selectivity and binding mode of mono- and binuclear transition metal based anticancer compounds

Thibaud Edouard Alistair von Erlach

The rising resistance and the severe side effects associated with classical anticancer drugs such as cisplatin or mercaptopurines has triggered the development of novel antitumourous agents based on transition metal (e.g. ruthenium, osmium, and gold) organ ...

EPFL2020

Conformal antenna arrays are able to fit seamlessly on curved 3D-shaped surfaces, which are found ubiquitously on vehicles, aircraft, a human body, etc. In addition, conformal structures can overcome the scan loss limitations of conventional planar arrays. ...

IEEE2020

High-throughput computational screening for solid-state Li-ion conductors

Nicola Marzari, Aris Marcolongo, Leonid Kahle

We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start from similar to 140 ...

ROYAL SOC CHEMISTRY2020

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Azobenzene and its derivatives are one of the most widespread molecular scaffolds used in a range of modern applications, as well as in fundamental research. After photoexcitation, azo-based photoswitches revert back to the most stable isomer on a timescal ...

WILEY-V C H VERLAG GMBH2020

The Past, Present and Future of Digital Scholarship with Newspaper Collections

Maud Ehrmann, Giovanni Colavizza

Historical newspapers are of interest to many humanities scholars as sources of information and language closely tied to a particular time, social context and place. Digitised newspapers are also of interest to many data-driven researchers who seek large b ...

2019

Computational intelligence methods for the fatigue life modeling of composite materials

Anastasios Vassilopoulos

Novel computational methods such as artificial neural networks, adaptive neuro-fuzzy inference systems and genetic programming are used in this chapter for the modeling of the nonlinear behavior of composite laminates subjected to constant amplitude loadin ...

Elsevier2019