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2024.5.31

High-throughput investigation of stability and Li diffusion of doped solid electrolytes via neural network potential without configurational knowledge

2024.5.8

The Role of External Donors in Ziegler−Natta Catalysts through Nudged Elastic Band Simulations on Realistic-Scale Models Employing a Universal Neural Network Potential

2024.3.25

A New Zinc Salt Chemistry for Aqueous Zinc-Metal Batteries

2024.3.25

Spectroscopic and theoretical analyses of the reaction of SrO in molten chloride and fluoride salts

2024.2.28

Proton Conduction over the Zeolite with Surface Water Cluster for the Water Electrolysis at Neutral Condition

2024.2.28

Exploration of the mechanical properties of carbon-incorporated amorphous silica using a universal neural network potential

2024.1.30

Exploration of elastic moduli of molecular crystals via database screening by pretrained neural network potential

2024.1.5

Boron coordination and three-membered ring formation in sodium borate glasses: a machine-learning molecular dynamics study

2023.12.13

Evolutionary search for superconducting phases in the lanthanum-nitrogen-hydrogen system with universal neural network potential

2023.7.6

Increasing the Sodium Metal Electrode Compatibility with the Na3PS4 Solid-State Electrolyte through Heteroatom Substitution

2023.6.22

CO Adsorption on Ternary Nanoalloys by Universal Neural Network Potential

2023.6.5

Using GPT-4 in Parameter Selection of Materials Informatics: Improving Predictive Accuracy Amidst Data Scarcity and ‘Ugly Duckling’ Dilemma

2023.5.23

On the Thermodynamic Stability of Alloys: Combination of Neural Network Potential and Wang-Landau Sampling

2023.5.8

Assessing the Reactivity of the Na3PS4 Solid-State Electrolyte with the Sodium Metal Negative Electrode Using Total Trajectory Analysis with Neural-Network Potential Molecular Dynamics

2023.4.28

Quantum Annealing Boosts Prediction of Multimolecular Adsorption on Solid Surfaces Avoiding Combinatorial Explosion

2023.4.28

Effect of HFO Refrigerants on Lubrication Characteristics (Part 2) -Adsorption Characteristics of Various Refrigerants on Nascent Iron Surfaces and Molecular Simulation Analysis-

2023.4.28

Effect of HFO Refrigerants on Lubrication Characteristics (Part 1) -Tribological Characteristics under Refrigerant Atmosphere and Adsorption Characteristics on Nascent Metal Surface-

2023.4.28

Innovation in Molecular Simulation Technologies for Tribology Using Artificial Intelligence

2023.4.27

Comparison of Matlantis and VASP bulk formation and surface energies in metal hydrides, carbides, nitrides, oxides, and sulfides

2022.12.9

Molecular dynamics of electric-field driven ionic systems using a universal neural-network potential