Computational Design of Double-layer Cathode Coatings in All-solid-state Batteries
Chuhong Wang, Koutarou Aoyagi, and Tim Mueller
Journal of Materials Chemistry A, 9, 23206-23213 (2021)
Accelerated Prediction of Atomically Precise Cluster Structures Using On-the-fly Machine Learning
Yunzhe Wang, Shanping Liu, Peter Lile, Sam Norwood, Alberto Hernandez, Sukriti Manna, and Tim Mueller
ChemRxiv, (2021)
Machine Learning for Alloys
Gus L. W. Hart, Tim Mueller, Cormac Toher, and Stefano Curtarolo
Nature Review Materials, 6, 730-755 (2021)
Selective Laser Sintering in Reactive Atmospheres: Towards In-situ Synthesis of Net-shaped Carbide and Nitride Ceramics
Adam B. Peters, Dajie Zhang, Alberto Hernandez, Michael C. Brupbacher, Dennis C. Nagle, Tim Mueller, and James B. Spicer
Additive Manufacturing, 45, 102052, (2021)
Computational Design of Cathode Coating Materials for All-solid-state Lithium-ion Batteries
Koutarou Aoyagi, Chuhong Wang, Takuya Matsuyama, Tim Mueller, and Jun Yoshida
SAE Technical Paper, 2021-01-0758, (2021)
Predicting Activation Energies for Vacancy-mediated Diffusion in Alloys Using a Transition-state Cluster Expansion
Chenyang Li, Thomas Nilson, Liang Cao, and Tim Mueller
Physical Review Materials 5, 013803 (2021)
Rapid Generation of Optimal Generalized Monkhorst-Pack Grids
Yunzhe Wang, Pandu Wisesa, Adarsh Balasubramanian, Shyam Dwaraknath, and Tim Mueller
Computational Materials Science 187, 110100 (2021)
Undercoordinated Active Sites on 4H Gold Nanostructures for CO2 Reduction
Yuxuan Wang †, Chenyang Li †, Zhanxi Fan, Ye Chen, Xing Li, Liang Cao, Canhui Wang, Lei Wang, Dong Su, Hua Zhang, Tim Mueller, and Chao Wang († equal contribution)
Nano Letters 20, 8074 (2020)
Ionic Conduction Through Reaction Products at the Electrolyte/Electrode Interface in All-Solid-State Li+ Batteries
Chuhong Wang, Koutarou Aoyagi, Muratahan Aykol, and Tim Mueller
ACS Applied Materials & Interfaces 12, 55510 (2020)
A Reaction Synthesis Approach to Additively Manufacture Net-Shape Chromium Carbide and Non-Oxide Refractory Ceramics
Adam B. Peters, Alberto Hernandez, Dajie Zhang, Michael C. Brupbacher, Dennis C. Nagle, Patricia Marie McGuiggan, Tim Mueller, and James B. Spicer
Additive Manufacturing 34, 101186 (2020)
Lithium Ion Conduction in Cathode Coating Materials from On-the-Fly Machine Learning
Chuhong Wang, Koutarou Aoyagi, Pandu Wisesa, and Tim Mueller
Chemistry of Materials 32, 3741 (2020)
A Compact Broadband Terahertz Range Quarter-Wave Plate
Liang Wu, A. Farid, Nicholas J. Laurita, Tim Mueller, and N. Peter Armitage
International Journal of Infrared and Millimeter Waves 41, 642 (2020)
Machine learning for interatomic potential models
Tim Mueller, Alberto Hernandez, and Chuhong Wang
The Journal of Chemical Physics 152, 050902 (2020)
Substrate-directed synthesis of MoS2 nanocrystals with tunable dimensionality and optical properties
Tomojit Chowdhury, Jungkil Kim, Erick C. Sadler, Chenyang Li, Seong Won Lee, Kiyoung Jo, Weinan Xu, David H. Gracias, Natalia V. Drichko, Deep Jariwala, Todd H. Brintlinger, Tim Mueller, Hong-Gyu Park, and Thomas J. Kempa
Nature Nanotechnology 15, 29 (2020)
Fast, accurate, and transferable many-body interatomic potentials by symbolic regression
Alberto Hernandez, Adarsh Balasubramanian, Fenglin Yuan, Simon Mason, and Tim Mueller
npj Computational Materials 5, 112 (2019)
Mechanisms for hydrogen evolution on transition metal phosphide catalysts and a comparison to Pt(111)
Chenyang Li, Hao Gao, Wan Wan, and Tim Mueller
Physical Chemistry Chemical Physics 21, 24489 (2019)
Computationally Generated Maps of Surface Structures and Catalytic Activities for Alloy Phase Diagrams
Liang Cao, Le Niu, and Tim Mueller
Proceedings of the National Academy of Sciences 116 (44), 22044 (2019)
Differential Surface Elemental Distribution Leads to Significantly Enhanced Stability of PtNi-Based ORR Catalysts
Liang Cao †, Zipeng Zhao †, Zeyan Liu †, Wenpei Gao, Sheng Dai, Joonho Gha, Wang Xue, Hongtao Sun, Xiangfeng Duan, Xiaoqing Pan, Tim Mueller, and Yu Huang († equal contribution)
Matter 1 (6), 1567 (2019)
Ensemble Effect in Bimetallic Electrocatalysts for CO2 Reduction
Yuxuan Wang †, Liang Cao †, Nicole J Libretto, Xing Li, Chenyang Li, Yidong Wang, Connie He, Jinsung Lee, John Gregg, Han Zong, Dong Su, Jeffrey T. Miller, Tim Mueller, and Chao Wang († equal contribution)
Journal of the American Chemical Society 141 (42), 16635 (2019)
Ordered Intermetallic Pd3Bi Prepared by an Electrochemically Induced Phase Transformation for Oxygen Reduction Electrocatalysis
Du Sun, Yunfei Wang, Kenneth J.T. Livi, Chuhong Wang, Ruichun Luo, Zhuoqun Zhang, Hamdan Alghamdi, Chenyang Li, Fufei An, Bernard Gaskey, Tim Mueller, and Anthony Shoji Hall
ACS Nano 13 (9), 10818 (2019)
Materials with the CrVO4 structure type as candidate superprotonic conductors
Pandu Wisesa, Chenyang Li, Chuhong Wang, and Tim Mueller
RSC Advances 9, 31999 (2019)
Isovolumetric synthesis of chromium carbide for selective laser reaction sintering (SLRS)
Adam B. Peters, Dajie Zhang, Michael C. Brupbacher, Alberto Hernandez, Dennis C. Nagle, Tim Mueller, and James B. Spicer
International Journal of Refractory Metals and Hard Materials 83, 104967 (2019)
Conference report: 2018 materials and data science hackathon (MATDAT18)
Andrew L. Ferguson, Tim Mueller, Sanguthevar Rajasekaran, and Brian J. Reich
Molecular Systems and Engineering 4, 462 (2019)
Machine-learned multi-system surrogate models for materials prediction
Chandramouli Nyshadham, Matthias Rupp, Brayden Bekker, Alexander V. Shapeev, Tim Mueller, Conrad W. Rosenbrock, Gábor Csányi, David W. Wingate, and Gus L. W. Hart
npj Computational Materials 5, 51 (2019)
A Cluster Expansion Framework for the Sr(Ti1-xFex)O3-x/2 (0 < x < 1) Mixed Ionic Electronic Conductor: Properties based on Realistic Configurations
Bin Ouyang, Tanmoy Chakraborty, Namhoon Kim, Nicola H Perry, Tim Mueller, Narayana R. Aluru, and Elif Ertekin
Chemistry of Materials 31 (9), 3144 (2019)
The Use of Cluster Expansions to Predict the Structures and Properties of Surfaces and Nanostructured Materials
Liang Cao, Chenyang Li, and Tim Mueller
Journal of Chemical Information and Modeling 58 (12), 2401 (2018) (featured on cover)
Improved Prediction of Nanoalloy Structures by the Explicit Inclusion of Adsorbates in Cluster Expansions
Chenyang Li †, David Raciti †, Tiancheng Pu, Liang Cao, Connie He, Chao Wang, and Tim Mueller († equal contribution)
Journal of Physical Chemistry C 122, 18040 (2018)
Roles of Mo Surface Dopants in Enhancing the ORR Performance of Octahedral PtNi Nanoparticles
Qingying Jia †, Zipeng Zhao †, Liang Cao †, Jingkun Li, Shraboni Ghoshal, Veronica Davies, Eli Stavitski, Klaus Attenkofer, Zeyan Liu, Mufan Li, Xiangfeng Duan, Sanjeev Mukerjee, Tim Mueller, and Yu Huang († equal contribution)
Nano Letters 18 (2), 798 (2018)
Identifying models of dielectric breakdown strength from high-throughput data via genetic programming
Fenglin Yuan and Tim Mueller
Scientific Reports 7, 17594 (2017)
Mechanistic Insights for Low-Overpotential Electroreduction of CO2 to CO on Copper Nanowires
Liang Cao †, David Raciti †, Chenyang Li, Kenneth J. T. Livi, Paul F. Rottmann, Kevin J. Hemker, Tim Mueller, and Chao Wang († equal contribution)
ACS Catalysis 7, 8578 (2017)
Comment on “Cluster expansion and the configurational theory of alloys”
Tim Mueller
Physical Review B 95, 216201 (2017)
Low-Overpotential Electroreduction of Carbon Monoxide Using Copper Nanowires
David Raciti †, Liang Cao †, Kenneth J. T. Livi, Paul F. Rottmann, Xin Tang, Chenyang Li, Zachary Hicks, Kit H. Bowen, Kevin J. Hemker, Tim Mueller, and Chao Wang († equal contribution)
ACS Catalysis 7, 4467 (2017)
Investigation of a Quantum Monte Carlo Protocol To Achieve High Accuracy and High-Throughput Materials Formation Energies
Kayahan Saritas, Tim Mueller, Lucas Wagner, and Jeffrey C. Grossman
Journal of Chemical Theory and Computation 13 (5), 1943 (2017)
Theoretical Insights into the Effects of Oxidation and Mo-Doping on the Structure and Stability of Pt–Ni Nanoparticles
Liang Cao and Tim Mueller
Nano Letters 16 (12), 7748 (2016)
Machine Learning in Materials Science: Recent Progress and Emerging Applications
Tim Mueller, A. Gilad Kusne, and Ramamurthy Ramprasad
Reviews in Computational Chemistry 29, 186 (2016)
Edited by Abby L. Parrill and Kenneth B. Lipkowitz
Efficient generation of generalized Monkhorst-Pack grids through the use of informatics
Pandu Wisesa, Kyle A. McGill, and Tim Mueller
Physical Review B 93, 155109 (2016)
High-performance transition metal–doped Pt3Ni octahedra for oxygen reduction reaction
Xiaoqing Huang, Zipeng Zhao, Liang Cao, Yu Chen, Enbo Zhu, Zhaoyang Lin, Mufan Li, Aiming Yan, Alex Zettl, Y. Morris Wang, Xiangfeng Duan, Tim Mueller and Yu Huang
Science 348, 1230 (2015)
Rational Design of Pt3Ni Surface Structures for the Oxygen Reduction Reaction
Liang Cao and Tim Mueller
Journal of Physical Chemistry C 119, 17735 (2015)
Origins of hole traps in hydrogenated nanocrystalline and amorphous silicon revealed through machine learning
Tim Mueller, Eric Johlin, and Jeffrey C. Grossman
Physical Review B 89, 115202 (2014)
Designing Multielectron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals
Geoffroy Hautier, Anubhav Jain, Tim Mueller, Charles Moore, Shyue Ping Ong, and Gerbrand Ceder
Chemistry of Materials 25, 2064 (2013)
Ab initio determination of structure-property relationships in alloy nanoparticles
Tim Mueller
Physical Review B 86, 144201 (2012)
Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing
Tim Mueller, Geoffroy Hautier, Anubhav Jain, and Gerbrand Ceder
Chemistry of Materials 23, 3854 (2011)
A High-Throughput Infrastructure for Density Functional Theory Calculations
Anubhav Jain, Geoffroy Hautier, Charles J. Moore, Shyue Ping Ong, Christopher C. Fischer, Tim Mueller, Kristin A. Persson, and Gerbrand Ceder
Computational Materials Science 50, 2295 (2011)
Exact expressions for structure selection in cluster expansions
Tim Mueller and Gerbrand Ceder
Physical Review B 82, 184107 (2010)
Ab-initio study of the low-temperature phases of lithium imide
Tim Mueller and Gerbrand Ceder
Physical Review B 82, 174307 (2010)
Effect of particle size on hydrogen release from sodium alanate nanoparticles
Tim Mueller and Gerbrand Ceder
ACS Nano 4, 5647 (2010)
Finding nature's missing ternary oxide compounds using machine learning and density functional theory
Geoffroy Hautier, Christopher C. Fischer, Anubhav Jain, Tim Mueller, and Gerbrand Ceder
Chemistry of Materials 22, 3762 (2010)
Cluster expansion and optimization of thermal conductivity in SiGe nanowires
Maria K. Y. Chan, John Reed, Davide Donadio, Tim Mueller, Ying Shirley Meng, Giulia Galli, and Gerbrand Ceder
Physical Review B 81, 174303 (2010)
Bayesian approach to cluster expansions
Tim Mueller and Gerbrand Ceder
Physical Review B 80, 024103 (2009)
Ab initio prediction of ordered ground-state structures in ZrO2-Y2O3
Ashley Predith, Gerbrand Ceder, Chris Wolverton, Kristin Persson, and Tim Mueller
Physical Review B 77, 144104 (2008)
Effective interactions between the N-H bond orientations in lithium imide and a proposed ground-state structure
Tim Mueller and Gerbrand Ceder
Physical Review B 74, 134104 (2006)
A density functional theory study of hydrogen adsorption in MOF-5
Tim Mueller and Gerbrand Ceder
Journal of Physical Chemistry B 109, 17974 (2005)
Resolving discrepancies between LEED and STM through ab-initio calculations: the surface structure of 0.5 ML Sulfur on Mo(110)
Melvin Chen, P. G. Clark, Jr., Tim Mueller, Cynthia M. Friend, and Efthimios Kaxiras
Physical Review B 60, 11783 (1999)