Tim Mueller

发表

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory

Anubhav Jain, G. Hautier, G. Ceder, 2010 .

Finding Nature′s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory.

Anubhav Jain, G. Hautier, G. Ceder, 2010 .

Machine-learned multi-system surrogate models for materials prediction

Conrad W. Rosenbrock, Tim Mueller, Matthias Rupp, 2018, npj Computational Materials.

A high-throughput infrastructure for density functional theory calculations

Anubhav Jain, Tim Mueller, Shyue Ping Ong, 2011 .

Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing

Anubhav Jain, Tim Mueller, Gerbrand Ceder, 2011 .

Ab initio determination of structure-property relationships in alloy nanoparticles

Tim Mueller, Tim Mueller, 2012 .

Substrate-directed synthesis of MoS2 nanocrystals with tunable dimensionality and optical properties

Thomas J. Kempa, D. Gracias, Tim Mueller, 2019, Nature Nanotechnology.

Undercoordinated Active Sites on 4H Gold Nanostructures for CO2 Reduction.

Hua Zhang, Tim Mueller, Xing Li, 2020, Nano letters.

Ensemble Effect in Bimetallic Electrocatalysts for CO2 Reduction.

Tim Mueller, Xing Li, D. Su, 2019, Journal of the American Chemical Society.

Low-Overpotential Electroreduction of Carbon Monoxide Using Copper Nanowires

K. Livi, Tim Mueller, Chenyang Li, 2017 .

Efficient Generation of K-point Grids for Quantum ESPRESSO and Catalytic Role of CoP ( 101 ) for Electrochemical Hydrogen Evolution Compared with Pt ( 100 ) and Pt ( 111 )

Tim Mueller, Liang Cao, Chenyang Lee, 2018 .

Bayesian cluster expansion with lattice parameter dependence for studying surface alloys

Tim Mueller, L. Niu, 2016 .

Mechanisms for hydrogen evolution on transition metal phosphide catalysts and a comparison to Pt(111).

Tim Mueller, Chenyang Li, Hao Gao, 2019, Physical chemistry chemical physics : PCCP.

Algorithms for the Generation of Generalized Monkhorst-Pack Grids

Tim Mueller, Yunzhe Wang, Pandu Wisesa, 2019, 1907.13610.

Algorithms and Code for the Generation of Generalized Monkhorst-Pack Grids.

Tim Mueller, Yunzhe Wang, Pandu Wisesa, 2019 .

Machine Learning in Materials Science

Tim Mueller, Aaron Gilad Kusne, Rampi Ramprasad, 2016 .

Differential Surface Elemental Distribution Leads to Significantly Enhanced Stability of PtNi-Based ORR Catalysts

Xiaoqing Pan, X. Duan, Yu Huang, 2019 .

High-performance transition metal–doped Pt3Ni octahedra for oxygen reduction reaction

X. Duan, Yu Huang, A. Zettl, 2015, Science.

Computationally generated maps of surface structures and catalytic activities for alloy phase diagrams

Tim Mueller, Liang Cao, L. Niu, 2019, Proceedings of the National Academy of Sciences.

Computationally Generated Maps of Surface Structures and Catalytic Activities for Alloy Phase Diagrams

Tim Mueller, Liang Cao, L. Niu, 2019 .

Comment on “Cluster expansion and the configurational theory of alloys”

Tim Mueller, 2017 .

Cluster Expansion Framework for the Sr(Ti1–xFex)O3–x/2 (0 < x < 1) Mixed Ionic Electronic Conductor: Properties Based on Realistic Configurations

N. Aluru, Tim Mueller, N. Perry, 2019, Chemistry of Materials.

Structural Disorder and Electronic Structure in Alloyed SrTiO3/SrFeO2.5 Compounds: A Theoretical Study

N. Aluru, Tim Mueller, N. Perry, 2018, 1801.00456.

Materials with the CrVO4 structure type as candidate superprotonic conductors

Tim Mueller, Chenyang Li, Chuhong Wang, 2019, RSC advances.

Models of the Hydrogen Evolution Reaction on Transition Metal Phosphide Catalyst Surface

Tim Mueller, Chenyang Li, Hao Gao, 2018 .

Lithium Ion Conduction in Cathode Coating Materials from On-the-Fly Machine Learning

Tim Mueller, Chuhong Wang, Pandu Wisesa, 2019, Chemistry of Materials.

Ionic Conduction through Reaction Products at the Electrolyte-Electrode Interface in All-Solid-State Li+ Batteries.

Muratahan Aykol, Tim Mueller, Chuhong Wang, 2020, ACS applied materials & interfaces.

Asymmetrical C–C Coupling for Electroreduction of CO on Bimetallic Cu–Pd Catalysts

Tim Mueller, Xianbiao Fu, Canhui Wang, 2022, ACS Catalysis.

Computationally generated maps of surface structures and catalytic activities for alloy phase diagrams

Tim Mueller, Liang Cao, L. Niu, 2019, Proceedings of the National Academy of Sciences.

Role of H2 in the Substrate-Directed Synthesis of Size-tunable MoSe2 Nanoribbons for Exciton Engineering

Thomas J. Kempa, Tim Mueller, Tomojit Chowdhury, 2022, ACS Applied Nano Materials.

General machine-learning surrogate models for materials prediction

Conrad W. Rosenbrock, M. Rupp, D. Wingate, 2018, 1809.09203.

Isovolumetric synthesis of chromium carbide for selective laser reaction sintering (SLRS)

Tim Mueller, J. Spicer, Dajie Zhang, 2019, International Journal of Refractory Metals and Hard Materials.

Ionic Dynamics of the Charge Carrier in Layered Solid Materials for Mg Rechargeable Batteries

Rajeev S. Assary, Tim Mueller, Chuhong Wang, 2022, Chemistry of Materials.

Structural Disorder and Electronic Structure in Alloyed SrTiO3/SrFeO2.5 Compounds: A Theoretical Study

N. Aluru, Tim Mueller, N. Perry, 2018, 1801.00456.

Ordered Intermetallic Nanoparticles with High Catalytic Activity Prepared by an Electrochemically Induced Phase Transformation

K. Livi, Tim Mueller, Chenyang Li, 2019 .

Generalizability of Functional Forms for Interatomic Potential Models Discovered by Symbolic Regression

Tim Mueller, Alberto Hernandez, 2022, 2210.15124.

Ab initio prediction of ordered ground-state structures in ZrO 2 -Y 2 O 3

G. Ceder, K. Persson, C. Wolverton, 2008 .

Bayesian approach to cluster expansions

Tim Mueller, Gerbrand Ceder, G. Ceder, 2009 .

Efficient generation of generalized Monkhorst-Pack grids through the use of informatics

Tim Mueller, Pandu Wisesa, Tim Mueller, 2016 .

A database of low-energy atomically precise nanoclusters

Tim Mueller, Sukriti Manna, Peter Lile, 2021, Scientific data.

Selective laser sintering in reactive atmospheres: Towards in-situ synthesis of net-shaped carbide and nitride ceramics

Tim Mueller, J. Spicer, Dajie Zhang, 2021 .

A Reaction Synthesis Approach to Additively Manufacture Net-Shape Chromium Carbide and Non-Oxide Refractory Ceramics

Tim Mueller, J. Spicer, Dajie Zhang, 2020 .

A density functional theory study of hydrogen adsorption in MOF-5.

Tim Mueller, Gerbrand Ceder, G. Ceder, 2005, The journal of physical chemistry. B.

Designing Multielectron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals

Anubhav Jain, Tim Mueller, Shyue Ping Ong, 2013 .

The Use of Cluster Expansions To Predict the Structures and Properties of Surfaces and Nanostructured Materials

Liang Cao, Tim Mueller, Chenyang Li, 2018, J. Chem. Inf. Model..

Machine learning for interatomic potential models.

Tim Mueller, Alberto Hernandez, Chuhong Wang, 2020, The Journal of chemical physics.

Rapid generation of optimal generalized Monkhorst-Pack grids

Tim Mueller, S. Dwaraknath, Yunzhe Wang, 2021 .

Ordered Intermetallic Pd3Bi Prepared by an Electrochemically Induced Phase Transformation for Oxygen Reduction Electrocatalysis.

K. Livi, Tim Mueller, Chenyang Li, 2019, ACS nano.

Rational Design of Pt3Ni Surface Structures for the Oxygen Reduction Reaction

Tim Mueller, Tim Mueller, Liang Cao, 2015 .

Roles of Mo Surface Dopants in Enhancing the ORR Performance of Octahedral PtNi Nanoparticles.

Sanjeev Mukerjee, Tim Mueller, Yu Huang, 2018, Nano letters.

Effective interactions between the N-H bond orientations in lithium imide and a proposed ground-state structure

G. Ceder, Tim Mueller, 2006 .

Generalizability of Functional Forms for Interatomic Potential Models Discovered by Symbolic Regression

Tim Mueller, Alberto Hernandez, 2022, Physical Review Materials.

Identifying models of dielectric breakdown strength from high-throughput data via genetic programming

Tim Mueller, Fenglin Yuan, 2017, Scientific Reports.

Origins of hole traps in hydrogenated nanocrystalline and amorphous silicon revealed through machine learning

Tim Mueller, Jeffrey C. Grossman, Eric Johlin, 2014 .

Mechanistic Insights for Low-Overpotential Electroreduction of CO2 to CO on Copper Nanowires

K. Livi, Tim Mueller, Chenyang Li, 2017 .

Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing.

Anubhav Jain, G. Hautier, G. Ceder, 2011 .

Fast, accurate, and transferable many-body interatomic potentials by genetic programming pdf

Adarsh Balasubramanian, Alberto Hernandez, Fenglin Yuan, 2019, ArXiv.

Fast, accurate, and transferable many-body interatomic potentials by symbolic regression

Adarsh Balasubramanian, Alberto Hernandez, Fenglin Yuan, 2019, npj Computational Materials.

The Materials Research Platform: Defining the Requirements from User Stories

Jay F. Whitacre, Olga Wodo, Laurie A. King, 2019, Matter.

Theoretical Insights into the Effects of Oxidation and Mo-Doping on the Structure and Stability of Pt-Ni Nanoparticles.

Tim Mueller, Liang Cao, 2016, Nano letters.

Predicting activation energies for vacancy-mediated diffusion in alloys using a transition-state cluster expansion

Tim Mueller, Chenyang Li, Liang Cao, 2020, 2009.12474.

High-Performance Transition Metal-Doped Pt3Ni Octahedra for Oxygen Reduction Reaction.

Tim Mueller, Tim Mueller, 2015 .

Ab initio study of the low-temperature phases of lithium imide

Tim Mueller, Gerbrand Ceder, G. Ceder, 2010 .

Investigation of a Quantum Monte Carlo Protocol To Achieve High Accuracy and High-Throughput Materials Formation Energies.

Tim Mueller, Lucas Wagner, Kayahan Saritas, 2017, Journal of Chemical Theory and Computation.

Effect of particle size on hydrogen release from sodium alanate nanoparticles.

Tim Mueller, Gerbrand Ceder, G. Ceder, 2010, ACS nano.

Accelerated prediction of atomically precise cluster structures using on-the-fly machine learning

Tim Mueller, Alberto Hernandez, Yunzhe Wang, 2021, npj Computational Materials.

Catalytic Activity Maps for Alloy Nanoparticles.

Tim Mueller, Liang Cao, 2022, Journal of the American Chemical Society.

Improved Prediction of Nanoalloy Structures by the Explicit Inclusion of Adsorbates in Cluster Expansions

Tim Mueller, Chao Wang, Tim Mueller, 2018, The Journal of Physical Chemistry C.

Exact expressions for structure selection in cluster expansions

Tim Mueller, Gerbrand Ceder, G. Ceder, 2010 .

Cluster expansion and optimization of thermal conductivity in SiGe nanowires

Ying Shirley Meng, Tim Mueller, Gerbrand Ceder, 2010 .

Nature of the Amorphous–Amorphous Interfaces in Solid-State Batteries Revealed Using Machine-Learned Interatomic Potentials

Muratahan Aykol, Tim Mueller, Chuhong Wang, 2023, Chemistry of Materials.

The Use of Cluster Expansions To Predict the Structures and Properties of Surfaces and Nanostructured Materials

Tim Mueller, Chenyang Li, Liang Cao, 2018, J. Chem. Inf. Model..

Identifying models of dielectric breakdown strength from high-throughput data via genetic programming

Tim Mueller, Fenglin Yuan, Tim Mueller, 2017, Scientific Reports.

Ab initio prediction of ordered ground-state structures in ZrO 2 -Y 2 O 3

G. Ceder, K. Persson, C. Wolverton, 2008 .

Investigation of a Quantum Monte Carlo Protocol To Achieve High Accuracy and High-Throughput Materials Formation Energies.

J. Grossman, Tim Mueller, Kayahan Saritas, 2017, Journal of chemical theory and computation.