日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

MC3D: the Materials Cloud computational database of experimentally known stoichiometric inorganics

MC3D:材料云计算数据库,包含实验已知的化学计量无机物

Huber, Sebastiaan P; Minotakis, Michail; Bercx, Marnik; Reents, Timo; Eimre, Kristjan; Paulish, Nataliya; Hörmann, Nicolas; Uhrin, Martin; Marzari, Nicola; Pizzi, Giovanni

Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app

借助 AiiDAlab Quantum ESPRESSO 应用程序,原子材料计算变得触手可及。

Wang, Xing; Bainglass, Edan; Bonacci, Miki; Ortega-Guerrero, Andres; Bastonero, Lorenzo; Bercx, Marnik; Bonfà, Pietro; De Renzi, Roberto; Du, Dou; Gillespie, Peter N O; Hernández-Bertrán, Michael A; Hollas, Daniel; Huber, Sebastiaan P; Molinari, Elisa; Onuorah, Ifeanyi J; Paulish, Nataliya; Prezzi, Deborah; Qiao, Junfeng; Reents, Timo; Sewell, Christopher J; Timrov, Iurii; Yakutovich, Aliaksandr V; Yu, Jusong; Marzari, Nicola; Pignedoli, Carlo A; Pizzi, Giovanni

Massive Atomic Diversity: a compact universal dataset for atomistic machine learning

大规模原子多样性:用于原子机器学习的紧凑型通用数据集

Mazitov, Arslan; Chorna, Sofiia; Fraux, Guillaume; Bercx, Marnik; Pizzi, Giovanni; De, Sandip; Ceriotti, Michele

A python workflow definition for computational materials design

用于计算材料设计的 Python 工作流程定义

Janssen, Jan; George, Janine; Geiger, Julian; Bercx, Marnik; Wang, Xing; Ertural, Christina; Schaarschmidt, Jörg; Ganose, Alex M; Pizzi, Giovanni; Hickel, Tilmann; Neugebauer, Jörg

First-principles Hubbard parameters with automated and reproducible workflows

基于第一性原理的哈伯德参数及其自动化和可复现的工作流程

Bastonero, Lorenzo; Malica, Cristiano; Macke, Eric; Bercx, Marnik; Huber, Sebastiaan; Timrov, Iurii; Marzari, Nicola

The rule of four: anomalous distributions in the stoichiometries of inorganic compounds

四法则:无机化合物化学计量中的异常分布

Gazzarrini, Elena; Cersonsky, Rose K; Bercx, Marnik; Adorf, Carl S; Marzari, Nicola

Accelerated Discovery of Efficient Solar-cell Materials using Quantum and Machine-learning Methods

利用量子力学和机器学习方法加速高效太阳能电池材料的发现

Choudhary, Kamal; Bercx, Marnik; Jiang, Jie; Pachter, Ruth; Lamoen, Dirk; Tavazza, Francesca

Structure and vacancy distribution in copper telluride nanoparticles influence plasmonic activity in the near-infrared

碲化铜纳米粒子的结构和空位分布会影响近红外波段的等离子体活性。

Willhammar, Tom; Sentosun, Kadir; Mourdikoudis, Stefanos; Goris, Bart; Kurttepeli, Mert; Bercx, Marnik; Lamoen, Dirk; Partoens, Bart; Pastoriza-Santos, Isabel; Pérez-Juste, Jorge; Liz-Marzán, Luis M; Bals, Sara; Van Tendeloo, Gustaaf