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Logan J. Augustine

Los Alamos National Laboratory

H指数:8

被引数:180

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Augmenting Large Language Models for Automated Discovery of F-Element Extractants

扩充大型语言模型以自动发现F元素萃取剂

Journal of the American Chemical Society

IF15.6

2026-01-280

PRE

Coupling High-Throughput Density Functional Theory, Automated Experimentation, and Adaptive Experimental Design To Achieve Selective Rare-Earth Element Separations

结合高通量密度泛函理论、自动化实验和自适应实验设计以实现选择性稀土元素分离

Journal of the American Chemical Society

IF15.6

2026-01-010

OAAI

Creation of the Separation Archive for Elements (SAFE) Database

创建元素分离档案（SAFE）数据库

SOLVENT EXTRACTION AND ION EXCHANGE

IF2.1

2025-09-010

PRE

Data-Driven Kinetic Reaction Networks for Separation Chemistry

数据驱动的分离化学动力学反应网络

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-05-130

PRE

Modeling Pb(II) Adsorption on Mineral Surfaces: Bridging Density Functional Theory and Experiment with Thermodynamic Insights

矿物表面Pb(II)吸附的建模：结合热力学见解连接密度泛函理论与实验

JOURNAL OF PHYSICAL CHEMISTRY A

IF2.8

2025-03-060

PRE

On the Importance of Configuration Search to the Predictivity of Lanthanide Selectivity

关于构型搜索对镧系元素选择性预测的重要性

IF8.7

2024-11-181

OAAI

Advancing Rare-Earth (4f) and Actinide (5f) Separation through Machine Learning and Automated High-Throughput Experiments

ACS SUSTAINABLE CHEMISTRY & ENGINEERING

IF7.3

2024-10-290

OAAI

Insights into the Mechanism of Neptunium Oxidation to the Heptavalent State

CHEMISTRY-A EUROPEAN JOURNAL

IF3.7

2024-03-121

OA

Influencing Bonding Interactions of the Neptunyl (V, VI) Cations with Electron-Donating and -Withdrawing Groups

INORGANIC CHEMISTRY

IF4.7

2023-03-312

OA

Periodic Density Functional Theory Calculations of Uranyl Tetrachloride Compounds Engaged in Uranyl-Cation and Uranyl-Hydrogen Interactions: Electronic Structure, Vibrational, and Thermodynamic Analyses

INORGANIC CHEMISTRY

IF4.7

2022-12-209

OAAI

Adsorption of small organic acids and polyphenols on hematite surfaces: Density Functional Theory plus thermodynamics analysis

JOURNAL OF COLLOID AND INTERFACE SCIENCE

IF9.7

2022-03-0118

PRE

Use of vibrational spectroscopy to identify the formation of neptunyl-neptunyl interactions: a paired density functional theory and Raman spectroscopy study

DALTON TRANSACTIONS

IF3.3

2022-01-0118

OA

Linking Solid-State Reduction Mechanisms to Size-Dependent Reactivity of Metal Oxide Oxygen Carriers for Chemical Looping Combustion

ACS APPLIED ENERGY MATERIALS

IF5.5

2021-01-1920

PREAI

Density Functional Theory and Thermodynamics Modeling of Inner-Sphere Oxyanion Adsorption on the Hydroxylated α-Al2O3 (001) Surface

IF3.9

2020-09-1826

PREAI