Nature Search

Quantum–continuum simulation of underpotential deposition at electrified metal–solution interfaces

Stephen E. Weitzner
Ismaila Dabo
ResearchOpen Access12 Jan 2017
npj Computational Materials

Volume: 3, P: 1-7
High-entropy engineering of the crystal and electronic structures in a Dirac material

Manipulating the electronic properties of topological semimetals is a central goal of modern condensed matter physics research. Here, the authors demonstrate how a high-entropy engineering approach allows for the tuning of the crystal structure and the electronic states in a Dirac semimetal.

Antu Laha
Suguru Yoshida
Zhiqiang Mao
ResearchOpen Access26 Apr 2024
Nature Communications

Volume: 15, P: 1-11
Proximity ferroelectricity in wurtzite heterostructures

Proximity ferroelectricity is reported in wurtzite heterostructures, which enables polarization reversal in wurtzites without the chemical or structural disorder that accompanies elemental substitution.

Chloe H. Skidmore
R. Jackson Spurling
Jon-Paul Maria
Research08 Jan 2025
Nature

Volume: 637, P: 574-579
Strong electron-phonon coupling driven pseudogap modulation and density-wave fluctuations in a correlated polar metal

Electronic bandwidth modulation by static pressure has been explored in several material families. Wang et al. use temperature-dependent Raman spectroscopy and density functional theory to reveal phonon-driven modulation of electronic pseudogap and density wave fluctuations in a ruthenate Ca₃Ru₂O₇.

Huaiyu (Hugo) Wang
Yihuang Xiong
Venkatraman Gopalan
ResearchOpen Access18 Sept 2023
Nature Communications

Volume: 14, P: 1-10
Probing intermediate configurations of oxygen evolution catalysis across the light spectrum

Oxygen evolution is a critical reaction in the context of renewable fuel production via (photo)electrochemical approaches, yet our understanding of the molecular details of the reaction is limited. Here, the authors explore how specific spectroscopic probes and theory can be combined to reveal the elementary reaction steps.

Jin Suntivich
Geoffroy Hautier
Tanja Cuk
Reviews26 Aug 2024
Nature Energy

Volume: 9, P: 1191-1198
Implementation of distortion symmetry for the nudged elastic band method with DiSPy

Jason M. Munro
Vincent S. Liu
Ismaila Dabo
ResearchOpen Access23 Apr 2019
npj Computational Materials

Volume: 5, P: 1-9
Nanoscale confinement of phonon flow and heat transport

Albert Beardo
Weinan Chen
Ismaila Dabo
ReviewsOpen Access07 Jun 2025
npj Computational Materials

Volume: 11, P: 1-10
Machine learning in concrete science: applications, challenges, and best practices

Zhanzhao Li
Jinyoung Yoon
Aleksandra Radlińska
ReviewsOpen Access06 Jun 2022
npj Computational Materials

Volume: 8, P: 1-17
New frontiers for the materials genome initiative

Juan J. de Pablo
Nicholas E. Jackson
Ji-Cheng Zhao
ReviewsOpen Access05 Apr 2019
npj Computational Materials

Volume: 5, P: 1-23

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