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Maria Chan, PhD - Publications

Affiliations: 
Center for Nanoscale Materials Argonne National Laboratory, Lemont, IL, United States 
Area:
Modeling, Batteries, Photovloltaics, Catalysis, Thermal Transport
Website:
https://www.anl.gov/profile/maria-k-chan
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53 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Moody MJ, Paul JT, Smeets PJM, Dos Reis R, Kim JS, Mead CE, Gish JT, Hersam MC, Chan MKY, Lauhon LJ. van der Waals Epitaxy, Superlubricity, and Polarization of the 2D Ferroelectric SnS. Acs Applied Materials & Interfaces. PMID 38011316 DOI: 10.1021/acsami.3c11931  0.722
2023 Kolluru VSC, Schwenker E, Unruh D, Spreadbury T, Jiang W, Paul J, Chan MKY. Marrying Microscopy, Modeling, and Machine Learning. Microscopy and Microanalysis : the Official Journal of Microscopy Society of America, Microbeam Analysis Society, Microscopical Society of Canada. 29: 1923. PMID 37612930 DOI: 10.1093/micmic/ozad067.994  0.702
2022 Schwenker E, Kolluru VSC, Guo J, Zhang R, Hu X, Li Q, Paul JT, Hersam MC, Dravid VP, Klie R, Guest JR, Chan MKY. Ingrained: An Automated Framework for Fusing Atomic-Scale Image Simulations into Experiments. Small (Weinheim An Der Bergstrasse, Germany). e2102960. PMID 35384282 DOI: 10.1002/smll.202102960  0.711
2022 Polak MP, Jacobs R, Mannodi-Kanakkithodi A, Chan MKY, Morgan D. Machine learning for impurity charge-state transition levels in semiconductors from elemental properties using multi-fidelity datasets. The Journal of Chemical Physics. 156: 114110. PMID 35317590 DOI: 10.1063/5.0083877  0.486
2021 Li Q, Kolluru VSC, Rahn MS, Schwenker E, Li S, Hennig RG, Darancet P, Chan MKY, Hersam MC. Synthesis of borophane polymorphs through hydrogenation of borophene. Science (New York, N.Y.). 371: 1143-1148. PMID 33707261 DOI: 10.1126/science.abg1874  0.529
2020 Mannodi-Kanakkithodi A, Toriyama MY, Sen FG, Davis MJ, Klie RF, Chan MKY. Machine-learned impurity level prediction for semiconductors: the example of Cd-based chalcogenides Npj Computational Materials. 6. DOI: 10.1038/s41524-020-0296-7  0.46
2019 Paulauskas T, Sen FG, Sun C, Longo P, Zhang Y, Hla SW, Chan MKY, Kim MJ, Klie RF. Stabilization of a monolayer tellurene phase at CdTe interfaces. Nanoscale. PMID 31343043 DOI: 10.1039/C9Nr02342A  0.512
2019 Evmenenko G, Warburton RE, Yildirim H, Greeley JP, Chan MKY, Buchholz DB, Fenter P, Bedzyk MJ, Fister TT. Understanding the Role of Overpotentials in Lithium Ion Conversion Reactions: Visualizing the Interface. Acs Nano. PMID 31117380 DOI: 10.1021/Acsnano.9B02007  0.498
2019 Guo J, Mannodi-Kanakkithodi A, Sen FG, Schwenker E, Barnard ES, Munshi A, Sampath W, Chan MKY, Klie RF. Effect of selenium and chlorine co-passivation in polycrystalline CdSeTe devices Applied Physics Letters. 115: 153901. DOI: 10.1063/1.5123169  0.469
2019 Chan H, Narayanan B, Cherukara MJ, Sen FG, Sasikumar K, Gray SK, Chan MKY, Sankaranarayanan SKRS. Machine Learning Classical Interatomic Potentials for Molecular Dynamics from First-Principles Training Data The Journal of Physical Chemistry C. 123: 6941-6957. DOI: 10.1021/Acs.Jpcc.8B09917  0.51
2019 Guo J, Sen FG, Mannodi-Kannakithodi A, Barnard ES, Sampath W, Munshi A, Chan MKY, Klie RF. Study of Effects of Cl and Se in CdSeTe Solar Cells Using Scanning Transmission Electron Microscopy Microscopy and Microanalysis. 25: 2150-2151. DOI: 10.1017/S1431927619011486  0.682
2018 Li L, Zhang R, Vinson J, Shirley EL, Greeley JP, Guest JR, Chan MKY. Imaging Catalytic Activation of CO on CuO (110): A First-Principles Study. Chemistry of Materials : a Publication of the American Chemical Society. 30. PMID 31080315 DOI: 10.1021/Acs.Chemmater.7B04803  0.539
2018 Chong L, Wen J, Kubal J, Sen FG, Zou J, Greeley J, Chan M, Barkholtz H, Ding W, Liu DJ. Ultralow-loading platinum-cobalt fuel cell catalysts derived from imidazolate frameworks. Science (New York, N.Y.). PMID 30409809 DOI: 10.1126/Science.Aau0630  0.722
2018 Zhang R, Li L, Frazer L, Chang KB, Poeppelmeier KR, Chan MKY, Guest JR. Atomistic determination of the surface structure of CuO(111): experiment and theory. Physical Chemistry Chemical Physics : Pccp. PMID 30357202 DOI: 10.1039/C8Cp06023A  0.318
2018 Schwenker E, Sen F, Ophus C, Paulauskas T, Guo J, Hills S, Klie R, Chan MKY. An Autonomous Microscopy Workflow for Structure Determination from Atomic-Resolution Images Microscopy and Microanalysis. 24: 510-511. DOI: 10.1017/S1431927618003045  0.475
2018 Guo J, Sen FG, Wang L, Nam S, Kim M, Chan MKY, Klie RF. Atomic-Resolution Study of Grain Boundaries in CdTe Using Scanning Transmission Electron Microscopy Microscopy and Microanalysis. 24: 102-103. DOI: 10.1017/S1431927618001009  0.486
2018 Nicolau BG, Petronico A, Letchworth-Weaver K, Ghadar Y, Haasch RT, Soares JANT, Rooney RT, Chan MKY, Gewirth AA, Nuzzo RG. Controlling Interfacial Properties of Lithium-Ion Battery Cathodes with Alkylphosphonate Self-Assembled Monolayers Advanced Materials Interfaces. 5: 1701292. DOI: 10.1002/Admi.201701292  0.73
2017 Narayanan B, Chan H, Kinaci A, Sen FG, Gray SK, Chan MKY, Sankaranarayanan SKRS. Machine learnt bond order potential to model metal-organic (Co-C) heterostructures. Nanoscale. PMID 29043353 DOI: 10.1039/C7Nr06038F  0.77
2017 Li Y, Li H, Pickard FC, Narayanan B, Sen F, Chan MKY, Sankaranarayanan S, Brooks BR, Roux B. Machine Learning Force Field Parameters from Ab Initio Data. Journal of Chemical Theory and Computation. PMID 28800233 DOI: 10.1021/Acs.Jctc.7B00521  0.494
2017 Sasikumar K, Narayanan B, Cherukara M, Kinaci A, Sen FG, Gray SK, Chan MKY, Sankaranarayanan SKRS. Evolutionary Optimization of a Charge Transfer Ionic Potential Model for Ta/Ta-Oxide Heterointerfaces Chemistry of Materials. 29: 3603-3614. DOI: 10.1021/Acs.Chemmater.7B00312  0.743
2017 Weimer MS, McCarthy RF, Emery JD, Bedzyk MJ, Sen FG, Kinaci A, Chan MKY, Hock AS, Martinson ABF. Template-Free Vapor-Phase Growth of Patrónite by Atomic Layer Deposition Chemistry of Materials. 29: 2864-2873. DOI: 10.1021/Acs.Chemmater.6B05084  0.742
2017 Schwenker E, Sen F, Hills S, Pualauskas T, Sun C, Li L, Kinaci A, Letchworth-Weaver K, Kim M, Klie R, Wen J, Chan MKY. Leveraging First Principles Modeling and Machine Learning for Microscopy Data Inversion Microscopy and Microanalysis. 23: 178-179. DOI: 10.1017/S143192761700157X  0.725
2016 Kinaci A, Narayanan B, Sen FG, Davis MJ, Gray SK, Sankaranarayanan SK, Chan MK. Unraveling the Planar-Globular Transition in Gold Nanoclusters through Evolutionary Search. Scientific Reports. 6: 34974. PMID 27892462 DOI: 10.1038/Srep34974  0.747
2016 Cherukara MJ, Narayanan B, Kinaci A, Sasikumar K, Gray SK, Chan MK, Sankaranarayanan SK. Ab-initio Based Bond Order Potential To Investigate Low Thermal Conductivity Of Stanene Nanostructures. The Journal of Physical Chemistry Letters. PMID 27569053 DOI: 10.1021/Acs.Jpclett.6B01562  0.697
2016 Sun C, Paulauskas T, Sen FG, Lian G, Wang J, Buurma C, Chan MK, Klie RF, Kim MJ. Atomic and electronic structure of Lomer dislocations at CdTe bicrystal interface. Scientific Reports. 6: 27009. PMID 27255415 DOI: 10.1038/Srep27009  0.535
2016 Wu YA, Li L, Li Z, Kinaci A, Chan MK, Sun Y, Guest JR, McNulty I, Rajh T, Liu Y. Visualizing Redox Dynamics of a Single Ag/AgCl Heterogeneous Nanocatalyst at Atomic Resolution. Acs Nano. PMID 26937679 DOI: 10.1021/Acsnano.6B00355  0.711
2016 Narayanan B, Sasikumar K, Mei ZG, Kinaci A, Sen FG, Davis MJ, Gray SK, Chan MKY, Sankaranarayanan SKRS. Development of a Modified Embedded Atom Force Field for Zirconium Nitride Using Multi-Objective Evolutionary Optimization Journal of Physical Chemistry C. 120: 17475-17483. DOI: 10.1021/Acs.Jpcc.6B05296  0.751
2016 Chang AY, Cho YJ, Chen KC, Chen CW, Kinaci A, Diroll BT, Wagner MJ, Chan MKY, Lin HW, Schaller RD. Slow Organic-to-Inorganic Sub-Lattice Thermalization in Methylammonium Lead Halide Perovskites Observed by Ultrafast Photoluminescence Advanced Energy Materials. 6. DOI: 10.1002/Aenm.201600422  0.688
2015 Yildirim H, Kinaci A, Chan MK, Greeley JP. First-Principles Analysis of Defect Thermodynamics and Ion Transport in Inorganic SEI Compounds: LiF and NaF. Acs Applied Materials & Interfaces. 7: 18985-96. PMID 26255641 DOI: 10.1021/Acsami.5B02904  0.737
2015 Buurma C, Sen FG, Paulauskas T, Sun C, Kim M, Sivananthan S, Klie RF, Chan MKY. Creation and analysis of atomic structures for CdTe bi-crystal interfaces by the grain boundary genie 2015 Ieee 42nd Photovoltaic Specialist Conference, Pvsc 2015. DOI: 10.1109/PVSC.2015.7355936  0.49
2015 Sen FG, Buurma C, Paulauskas T, Sun C, Kim M, Sivananthan S, Klie RF, Chan MKY. Atomistic simulations of grain boundaries in CdTe 2015 Ieee 42nd Photovoltaic Specialist Conference, Pvsc 2015. DOI: 10.1109/PVSC.2015.7355935  0.459
2015 Kinaci A, Kado M, Rosenmann D, Ling C, Zhu G, Banerjee D, Chan MKY. Electronic transport in VO2 - Experimentally calibrated Boltzmann transport modeling Applied Physics Letters. 107. DOI: 10.1063/1.4938555  0.702
2015 Sen FG, Kinaci A, Narayanan B, Gray SK, Davis MJ, Sankaranarayanan SKRS, Chan MKY. Towards accurate prediction of catalytic activity in IrO2 nanoclusters via first principles-based variable charge force field Journal of Materials Chemistry A. 3: 18970-18982. DOI: 10.1039/C5Ta04678E  0.753
2015 Liu B, Zhou M, Chan MKY, Greeley JP. Understanding Polyol Decomposition on Bimetallic Pt-Mo Catalysts - A DFT Study of Glycerol Acs Catalysis. 5: 4942-4950. DOI: 10.1021/acscatal.5b01127  0.425
2015 Zeng Z, Chan MKY, Zhao ZJ, Kubal J, Fan D, Greeley J. Towards First Principles-Based Prediction of Highly Accurate Electrochemical Pourbaix Diagrams Journal of Physical Chemistry C. 119: 18177-18187. DOI: 10.1021/Acs.Jpcc.5B03169  0.737
2014 Yildirim H, Kinaci A, Zhao ZJ, Chan MK, Greeley JP. First-principles analysis of defect-mediated Li adsorption on graphene. Acs Applied Materials & Interfaces. 6: 21141-50. PMID 25394787 DOI: 10.1021/Am506008W  0.735
2014 Jaber-Ansari L, Puntambekar KP, Tavassol H, Yildirim H, Kinaci A, Kumar R, Saldaña SJ, Gewirth AA, Greeley JP, Chan MK, Hersam MC. Defect evolution in graphene upon electrochemical lithiation. Acs Applied Materials & Interfaces. 6: 17626-36. PMID 25265029 DOI: 10.1021/Am503715G  0.733
2014 Lau KC, Curtiss LA, Chan MKY, Greeley JP. Atomistic and first principles: Computational studies of LiO2 batteries The Lithium Air Battery: Fundamentals. 159-177. DOI: 10.1007/978-1-4899-8062-5_5  0.419
2013 Lazić P, Armiento R, Herbert FW, Chakraborty R, Sun R, Chan MK, Hartman K, Buonassisi T, Yildiz B, Ceder G. Low intensity conduction states in FeS2: implications for absorption, open-circuit voltage and surface recombination. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 25: 465801. PMID 24141033 DOI: 10.1088/0953-8984/25/46/465801  0.4
2013 Tavassol H, Chan MKY, Catarello MG, Greeley J, Cahill DG, Gewirtha AA. Surface coverage and SEI induced electrochemical surface stress changes during Li deposition in a model system for li-ion battery anodes Journal of the Electrochemical Society. 160: A888-A896. DOI: 10.1149/2.068306Jes  0.44
2013 Trahey L, Karan NK, Chan MKY, Lu J, Ren Y, Greeley J, Balasubramanian M, Burrell AK, Curtiss LA, Thackeray MM. Synthesis, characterization, and structural modeling of high-capacity, dual functioning MnO2 electrode/ electrocatalysts for Li-O2 cells Advanced Energy Materials. 3: 75-84. DOI: 10.1002/Aenm.201200037  0.464
2012 Chan MK, Wolverton C, Greeley JP. First principles simulations of the electrochemical lithiation and delithiation of faceted crystalline silicon. Journal of the American Chemical Society. 134: 14362-74. PMID 22817384 DOI: 10.1021/Ja301766Z  0.477
2012 Subbaraman R, Tripkovic D, Chang KC, Strmcnik D, Paulikas AP, Hirunsit P, Chan M, Greeley J, Stamenkovic V, Markovic NM. Trends in activity for the water electrolyser reactions on 3d M(Ni,Co,Fe,Mn) hydr(oxy)oxide catalysts. Nature Materials. 11: 550-7. PMID 22561903 DOI: 10.1038/Nmat3313  0.506
2011 Truong TT, Qin Y, Ren Y, Chen Z, Chan MK, Greeley JP, Amine K, Sun Y. Single-crystal silicon membranes with high lithium conductivity and application in lithium-air batteries. Advanced Materials (Deerfield Beach, Fla.). 23: 4947-52. PMID 21959595 DOI: 10.1002/Adma.201102449  0.424
2011 Sun R, Chan MKY, Kang S, Ceder G. Intrinsic stoichiometry and oxygen-induced p-type conductivity of pyrite FeS2 Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/PhysRevB.84.035212  0.343
2011 Sun R, Chan MKY, Ceder G. First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.235311  0.417
2011 Wu Y, Chan MKY, Ceder G. Prediction of semiconductor band edge positions in aqueous environments from first principles Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.235301  0.39
2011 Chan MKY, Long BR, Gewirth AA, Greeley JP. The first-cycle electrochemical lithiation of crystalline Ge: Dopant and orientation dependence and comparison with Si Journal of Physical Chemistry Letters. 2: 3092-3095. DOI: 10.1021/Jz201432D  0.472
2011 Long BR, Chan MKY, Greeley JP, Gewirth AA. Dopant modulated Li insertion in Si for battery anodes: Theory and experiment Journal of Physical Chemistry C. 115: 18916-18921. DOI: 10.1021/Jp2060602  0.473
2011 Greeley JP, Chan M. First-principles study of surface and interfacial chemistry in silicon anodes Acs National Meeting Book of Abstracts.  0.439
2010 Chan MK, Ceder G. Efficient band gap prediction for solids. Physical Review Letters. 105: 196403. PMID 21231189 DOI: 10.1103/Physrevlett.105.196403  0.422
2010 Chevrier VL, Ong SP, Armiento R, Chan MKY, Ceder G. Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.075122  0.612
2010 Chan MKY, Reed J, Donadio D, Mueller T, Meng YS, Galli G, Ceder G. Cluster expansion and optimization of thermal conductivity in SiGe nanowires Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.174303  0.378
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