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

Bridging classical and quantum interpretation of chemical state analysis by XPS/HAXPES to resolve short-range order in amorphous alumina films

利用XPS/HAXPES技术,将经典和量子化学状态分析方法相结合,以解析非晶氧化铝薄膜中的短程有序结构。

Gramatte, Simon; Wang, Xing; Hernández Bertrán, Michael Alejandro; Cancellieri, Claudia; Pizzi, Giovanni; Prezzi, Deborah; Timrov, Iurii; Politano, Olivier; Utke, Ivo; Jeurgens, Lars P H; Turlo, Vladyslav

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

Quantifying electronic and geometric effects on the activity of platinum catalysts for water-gas shift

量化电子效应和几何效应对铂催化剂水煤气变换反应活性的影响

Li, Xiansheng; Wang, Xing; Beck, Arik; Artsiusheuski, Mikalai; Liu, Qianyu; Liu, Qiang; Eliasson, Henrik; Krumeich, Frank; Aschauer, Ulrich; Pizzi, Giovanni; Erni, Rolf; van Bokhoven, Jeroen A; Artiglia, Luca

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

Robust Wannierization including magnetization and spin-orbit coupling via projectability disentanglement

通过投影性解纠缠实现包括磁化和自旋轨道耦合在内的稳健Wannier化

Jiang, Yuhao; Qiao, Junfeng; Paulish, Nataliya; Zhao, Weisheng; Marzari, Nicola; Pizzi, Giovanni

Variants in the WDR44 WD40-repeat domain cause a spectrum of ciliopathy by impairing ciliogenesis initiation

WDR44 WD40重复结构域的变异会损害纤毛发生起始,从而导致一系列纤毛病。

Andrea Accogli # ,Saurabh Shakya # ,Taewoo Yang # ,Christine Insinna ,Soo Yeon Kim ,David Bell ,Kirill R Butov ,Mariasavina Severino ,Marcello Niceta ,Marcello Scala ,Hyun Sik Lee ,Taekyeong Yoo ,Jimmy Stauffer ,Huijie Zhao ,Chiara Fiorillo ,Marina Pedemonte ,Maria C Diana ,Simona Baldassari ,Viktoria Zakharova ,Anna Shcherbina ,Yulia Rodina ,Christina Fagerberg ,Laura Sønderberg Roos ,Jolanta Wierzba ,Artur Dobosz ,Amanda Gerard ,Lorraine Potocki ,Jill A Rosenfeld ,Seema R Lalani ,Tiana M Scott ,Daryl Scott ,Mahshid S Azamian ,Raymond Louie ,Hannah W Moore ,Neena L Champaigne ,Grace Hollingsworth ,Annalaura Torella ,Vincenzo Nigro ,Rafal Ploski ,Vincenzo Salpietro ,Federico Zara ,Simone Pizzi ,Giovanni Chillemi ,Marzia Ognibene ,Erin Cooney ,Jenny Do ,Anders Linnemann ,Martin J Larsen ,Suzanne Specht ,Kylie J Walters ,Hee-Jung Choi ,Murim Choi ,Marco Tartaglia ,Phillippe Youkharibache ,Jong-Hee Chae ,Valeria Capra ,Sung-Gyoo Park ,Christopher J Westlake

A bridge between trust and control: computational workflows meet automated battery cycling

信任与控制之间的桥梁:计算工作流程与自动化电池循环

Kraus, Peter; Bainglass, Edan; Ramirez, Francisco F; Svaluto-Ferro, Enea; Ercole, Loris; Kunz, Benjamin; Huber, Sebastiaan P; Plainpan, Nukorn; Marzari, Nicola; Battaglia, Corsin; Pizzi, Giovanni

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

OPTIMADE API在材料发现、设计和数据交换方面的开发和应用

Evans, Matthew L; Bergsma, Johan; Merkys, Andrius; Andersen, Casper W; Andersson, Oskar B; Beltrán, Daniel; Blokhin, Evgeny; Boland, Tara M; Castañeda Balderas, Rubén; Choudhary, Kamal; Díaz Díaz, Alberto; Domínguez García, Rodrigo; Eckert, Hagen; Eimre, Kristjan; Fuentes Montero, María Elena; Krajewski, Adam M; Mortensen, Jens Jørgen; Nápoles Duarte, José Manuel; Pietryga, Jacob; Qi, Ji; Trejo Carrillo, Felipe de Jesús; Vaitkus, Antanas; Yu, Jusong; Zettel, Adam; de Castro, Pedro Baptista; Carlsson, Johan; Cerqueira, Tiago F T; Divilov, Simon; Hajiyani, Hamidreza; Hanke, Felix; Jose, Kevin; Oses, Corey; Riebesell, Janosh; Schmidt, Jonathan; Winston, Donald; Xie, Christen; Yang, Xiaoyu; Bonella, Sara; Botti, Silvana; Curtarolo, Stefano; Draxl, Claudia; Fuentes Cobas, Luis Edmundo; Hospital, Adam; Liu, Zi-Kui; Marques, Miguel A L; Marzari, Nicola; Morris, Andrew J; Ong, Shyue Ping; Orozco, Modesto; Persson, Kristin A; Thygesen, Kristian S; Wolverton, Chris; Scheidgen, Markus; Toher, Cormac; Conduit, Gareth J; Pizzi, Giovanni; Gražulis, Saulius; Rignanese, Gian-Marco; Armiento, Rickard