Concept

Groupe du tableau périodique

Publications associées (51)

Million-scale data integrated deep neural network for phonon properties of heuslers spanning the periodic table

Changpeng Lin, Hong Zhang, Chen Shen, Yong Zhao

Existing machine learning potentials for predicting phonon properties of crystals are typically limited on a material-to-material basis, primarily due to the exponential scaling of model complexity with the number of atomic species. We address this bottlen ...

NATURE PORTFOLIO2023

Secondary electron emission is an important process that plays a significant role in several plasma-related applications. As measuring the secondary electron yield experimentally is very challenging, quantitative modelling of this process to obtain reliabl ...

WILEY-V C H VERLAG GMBH2023

Koopmans Spectral Functionals in Periodic Boundary Conditions

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Riccardo De Gennaro

Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically ...

AMER CHEMICAL SOC2022

Neural-network quantum states for periodic systems in continuous space

Giuseppe Carleo, Gabriel Maria Pescia

We introduce a family of neural quantum states for the simulation of strongly interacting systems in the presence of spatial periodicity. Our variational state is parametrized in terms of a permutationally invariant part described by the Deep Sets neural-n ...

AMER PHYSICAL SOC2022

Synthesis, structural characterization, and coordination chemistry of imidazole-based alkylidene ketenes

Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Paul Varava, Wolfram Feuerstein

Alkylidene ketenes typically display high intrinsic reactivity, impeding isolation on a preparative scale. Herein, we report the synthesis of alkylidene ketenes by reaction of imidazole-based diazoolefins with carbon monoxide. The good thermal stability of ...

2021

Crystallography, thermodynamics and phase transitions in refractory binary alloys

Anirudh Raju Natarajan

We investigate phase stability in all binary alloys comprised of elements from groups 4 (Ti, Zr, Hf), 5 (V, Nb, Ta) and 6 (Cr, Mo, W) of the periodic table. First-principles calculations of the energy landscapes along crystallographic pathways that connect ...

Elsevier2020

A class of 2-local finite spectra which admit a v1/2-self-map

Philip Egger

At the prime 2, Behrens, Hill, Hopkins and Mahowald showed that M-2 (1, 4) admits a 32-periodic v(2)-self-map. More recently, in joint work with Mahowald, we showed that A(1) also admits a 32-periodic v(2)-self-map. This leads to the question of whether th ...

ACADEMIC PRESS INC ELSEVIER SCIENCE2020

A water-based and metal-free dye solar cell exceeding 7% efficiency using a cationic poly(3,4-ethylenedioxythiophene) derivative

A green, efficient and stable solar cell based only on water and safe and cheap elements of the periodic table is proposed in this work, finally consolidating (also from a sustainability viewpoint) the concept of "artificial photosynthesis" studied for dec ...

ROYAL SOC CHEMISTRY2020

Machine-Learning of Atomic-Scale Properties Based on Physical Principles

Michele Ceriotti, Michael John Willatt

We briefly summarize the kernel regression approach, as used recently in materials modelling, to fitting functions, particularly potential energy surfaces, and highlight how the linear algebra framework can be used to both predict and train from linear fun ...

Springer International Publishing2020

The Periodic Table and Kinetics?

André Merbach, Lothar Helm

Mendeleev in his first publication ordered the chemical elements following an apparent periodicity of properties such as atomic volume and valence. The reactivity of the elements was only studied systematically many years later. To illustrate the systemati ...

2019

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