Mueller Research Group - Publications

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

Erick C. Sadler, Tomojit Chowdhury, Reynolds Dziobek-Garrett, Chenyang Li, Ona Ambrozaite, Tim Mueller, and Thomas J. Kempa

ACS Applied Nano Materials 5, 11423 (2022)

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

npj Computational Materials 8, 173 (2022)

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

Hao Shen,^† Yunzhe Wang,^† Tanmoy Chakraborty, Guangye Zhou, Canhui Wang, Xianbiao Fu, Yuxuan Wang, Jinyi Zhang, Chenyang Li, Fei Xu, Liang Cao, Tim Mueller, and Chao Wang († equal contribution)

ACS Catalysis 12, 5275 (2022)

Catalytic Activity Maps for Alloy Nanoparticles

Liang Cao and Tim Mueller

ChemRxiv (2022)

A Database of Low-Energy Atomically Precise Nanoclusters

Sukriti Manna, Alberto Hernandez, Yunzhe Wang, Peter Lile, Shanping Liu, and Tim Mueller

ChemRxiv (2021)

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 (2021)

Machine Learning for Alloys

Gus L. W. Hart, Tim Mueller, Cormac Toher, and Stefano Curtarolo

Nature Review Materials 6, 730 (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, 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(Ti_1-xFe_x)O_3-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)