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L

Lixin Sun

Harvard University

H指数:21

被引数:4,012

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Complexity of many-body interactions in transition metals via machine-learned force fields from the TM23 data set

通过来自TM23数据集的机器学习力场，过渡金属中的多体相互作用的复杂性

NPJ COMPUTATIONAL MATERIALS

IF11.9

2024-05-075

OA

Low-index mesoscopic surface reconstructions of Au surfaces using Bayesian force fields

NATURE COMMUNICATIONS

IF15.7

2024-05-062

OAAI

Improving machine learning force fields for molecular dynamics simulations with fine-grained force metrics

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2023-07-1720

PRE

Graphitic carbon-encapsulated cobalt nanoparticles embedded 1D porous hollow carbon nanofibers as advanced multifunctional electrocatalysts for overall water splitting and Zn-air batteries

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

IF8.3

2023-02-017

PRE

A self-supported bifunctional air cathode composed of Co3O4/Fe2O3 nanoparticles embedded in nanosheet arrays grafted onto carbon nanofibers for secondary zinc-air batteries

JOURNAL OF ALLOYS AND COMPOUNDS

IF6.3

2022-11-0116

PRE

Synergistic Effect of Co9S8 and FeS2 Inlaid on N-Doped Carbon Nanofibers toward a Bifunctional Catalyst for Zn-Air Batteries

IF3.9

2022-09-166

PRE

E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials

E(3)-等变图神经网络，用于数据高效和精确的原子间势

NATURE COMMUNICATIONS

IF15.7

2022-05-04648

OAAI

Engineering Gd2O3-Ni heterostructure for efficient oxygen reduction electrocatalysis via the electronic reconfiguration and adsorption optimization of intermediates

通过中间体的电子重构和吸附优化实现高效氧还原电催化的工程Gd2O3-Ni异质结构

CHEMICAL ENGINEERING JOURNAL

IF13.2

2022-04-0116

PRE

Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2022-03-1133

OA

Dilute Alloys Based on Au, Ag, or Cu for Efficient Catalysis: From Synthesis to Active Sites

Chemical Reviews

IF55.8

2022-01-010

OA

Popcorn-like Co3O4 nanoparticles confined in a three-dimensional hierarchical N-doped carbon nanotube network as a highly-efficient trifunctional electrocatalyst for zinc-air batteries and water splitting devices

INORGANIC CHEMISTRY FRONTIERS

IF6.4

2022-01-0120

PRE

Evolution of Metastable Structures at Bimetallic Surfaces from Microscopy and Machine-Learning Molecular Dynamics

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2020-08-1461

OAAI

On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events

对原子稀有事件的可解释贝叶斯力场的即时主动学习

NPJ COMPUTATIONAL MATERIALS

IF11.9

2020-03-18286

OAAI

Colossal oxygen vacancy formation at a fluorite-bixbyite interface

NATURE COMMUNICATIONS

IF15.7

2020-03-1359

OAAI

Effect of Frustrated Rotations on the Pre-Exponential Factor for Unimolecular Reactions on Surfaces: A Case Study of Alkoxy Dehydrogenation

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2019-12-2311

OAAI

The interplay and impact of strain and defect association on the conductivity of rare-earth substituted ceria

ACTA MATERIALIA

IF9.3

2019-03-0136

OAAI

Stabilizing single atoms and a lower oxidation state of Cu by a 1/2[110]{100} edge dislocation in Cu-CeO2

PHYSICAL REVIEW MATERIALS

IF3.4

2019-02-222

OAAI

Threshold catalytic onset of carbon formation on CeO2 during CO2 electrolysis: mechanism and inhibition

JOURNAL OF MATERIALS CHEMISTRY A

IF9.5

2019-01-0124

OAAI

Solubility Limit of Cu and Factors Governing the Reactivity of Cu-CeO2 Assessed from First-Principles Defect Chemistry and Thermodynamics

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2018-12-059

PREAI

Accessible switching of electronic defect type in SrTiO3 via biaxial strain

PHYSICAL REVIEW MATERIALS

IF3.4

2018-05-296

OAAI