PUBLICATIONS

2023\

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•  G. O. Kayode, M. M. Montemore. Latent variable machine learning framework for catalysis: General models, transfer learning, and interpretability. JACS Au, 4 (2024) 80

• G. O. Kayode, A. Hill, M. M. Montemore. Bayesian optimization of single-atom alloys and other bimetallics: Efficient screening for alkane transformations, CO2 reduction, and hydrogen evolution. J. Mat. Chem. A, 11 (2023) 19128

• J. Wang, G. O. Kayode, Y. Hirayama, D. Shpasser, I. Ogino, M. M. Montemore, O. M. Gazit. Enhanced dry reforming of methane catalysis by Ni at heterointerfaces between thin MgAlOx and bulk ZrO2. ChemCatChem. (2023) e202300603

  • Chosen for ChemCatChem Front Cover. 

• C. J. Herring, M. M. Montemore. Recent Advances in Real-Time Time-Dependent Density Functional Theory Simulations of Plasmonic Nanostructures and Plasmonic Photocatalysis. ACS Nanosci. Au 3 (2023) 269.

• S. M. Stratton, S. Zhang, M. M. Montemore. Addressing complexity in catalyst design: From volcanos and scaling to more sophisticated design strategies. Surf. Sci. Rep. 78 (2023) 100597.

• A. Majed, M. Torkamanzadeh, C. F. Nwaokorie, K. Eisawi, C. Dun, A. Buck, J. J. Urban, M. M. Montemore, V. Presser, M. Naguib. Towards MBenes Battery Electrode Materials: Layered Molybdenum Borides for Li-ion Batteries. Small Methods. 7 (2023) 2300193.

• P. L. Kress*, S. Zhang*, Y. Wang, V. Cinar, C. M. Friend, E. C. H. Sykes, M. M. Montemore [* denotes equal contributions]. A priori design of dual-atom alloy sites and experimental demonstration of ethanol dehydrogenation and dehydration on PtCrAg.  J. Am. Chem. Soc.  145 (2023) 8401. 

  • Chosen for JACS Front Cover

• C. J. Herring, M. M. Montemore. Mechanistic Insights into Plasmonic Catalysis by Dynamic Calculations: O2 and N2 on Au and Ag Nanoparticles. Chem. Mat. 35 (2023) 1586.

• L. Wang, L. Deligniere, S. Husmann, R. Leiner, B. Carsten, S. Zhang, C. Dun, M. M. Montemore, M. Gallei, J. J. Urban, C. Kim, V. Presser. Selective Pb2+ removal and electrochemical regeneration of fresh and recycled FeOOH. Nano Research. 16 (2023) 9352-9363

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2022

• S. Zhang, E. C. H. Sykes, M. M. Montemore. Tuning reactivity in trimetallic dual-atom alloys: Molecular-like electronic states and ensemble effects. Chem. Sci. 13 (2022) 14070

• G. A. Sulley and M. M. Montemore. Recent progress towards a universal machine learning model in heterogeneous catalysis. Curr. Op. Chem. Eng. (2022)

• J. D. Lee, J. B. Miller, A. V. Shneidman, L. Sun, J. F. Weaver, J. Aizenberg, J. Biener, J. A. Boscoboinik, A. C. Foucher, A. I. Frenkel, B. Kozinsky, N. Marcella, M. M. Montemore, H. T. Ngan, C. R. O'Connor, P. Sautet, D. J. Stacchiola, E. A. Stach, R. J. Madix, C. M. Friend.Dilute alloys based on Au, Ag and Cu for efficient catalysis: from synthesis to active sites. Chem. Rev. (2022)

• G. O. Kayode, S. Zhang, M. M. Montemore. Linking electronic structure to adsorption energies: Metal surfaces and single-atom catalysts. In Catalysis: Vol. 34. Spivey, J., Han, Y.-F., Shekhawat, D., Eds.; The Royal Society of Chemistry (2022)

• C. F. Nwaokorie  and M. M. Montemore. Alloy catalyst design beyond the volcano plot by breaking scaling relations.  J. Phys. Chem. C 126 (2022) 3993
   

2021

• J. A. Sterling and M. M. Montemore. Combining Citation Network Information and Text Similarity for Research Article Recommender Systems. IEEE Access 10 (2021) 16

• G. O. Kayode and M. M. Montemore. Factors Controlling Oxophilicity and Carbophilicity of Transition Metals and Main Group Metals. J. Mat. Chem. A 9 (2021) 22325

• C. O'Connor, M. A. van Spronsen, M. Karatok, J. Boscoboinik, C. M. Friend, M. M. Montemore. Predicting X-ray photoelectron peak shapes: the effect of electronic structure. J. Phys. Chem. C  125 (2021) 10685

• C. Khoury, M. M. Montemore, O. M. Gazit. The effect of surface phase oxides on the properties of supported metals and catalysis  In Catalysis Vol. 33. Spivey, J., Han, Y.-F., Shekhawat, D., Eds.; The Royal Society of Chemistry (2021) 153--180

• M. M. Montemore, R. Santana, Y. Fall and H. Gonzalez-Diaz. Editorial: New Experimental and Computational Tools for Drug Discovery. From Old Way to New Series -- Part-X. Curr. Top. Med. Chem.  20 (2020) 2279

2020

• A. P. Monasterial, C. A. Hinderks, S. Viriyavaree, M. M. Montemore. When more is less: Nonmonotonic trends in adsorption on clusters in alloy surfaces. J. Chem. Phys.153 (2020) 111102 (Communication)

• N. Janvelyan, M. A. van Spronsen, C. H. Wu, Z. Qi, M. M. Montemore, J. Shan, D. N. Zakharov, F. Xu, J. A. Boscoboinik, M. B. Salmeron, E. A. Stach, M. Flytzani-Stephanopoulos, J. Biener, C. M. Friend. Stabilization of a nanoporous NiCu dilute alloy catalyst for non-oxidative ethanol dehydrogenation. Catal. Sci. Tech. 10 (2020) 5207

• M. M. Montemore, C. F. Nwaokorie, G. O. Kayode. General Screening of Surface Alloys for Catalysis. Catal. Sci. Tech. 10 (2020) 4467

• R. Santana, R. Zuluaga, P. Gañán, S. Arrasate, E. Onieva, M. M. Montemore, and H. González-Díaz. PTML Model for Selection of Nanoparticle, Anticancer Drug, and Vitamin in the Design of Drug-Vitamin Nanoparticle Release Systems for Cancer Co-Therapy. Mol. Pharmaceutics 17 (2020) 2612

• G. Sensoy and M. M. Montemore. Density Functional Theory Investigation of Oxidation Intermediates on Gold and Gold–Silver Surfaces. J. Phys. Chem. C 124 (2020) 8843

2019

• B. Zugic, M. A. van Spronsen, C. Heine, M. M. Montemore, Y. Li, D. N. Zakharov, S. Karakalos, B. Lechner, E. Crumlin, M. M. Biener, A. I. Frenkel, J. Biener, E. A. Stach, M. B. Salmeron, E. Kaxiras, R. J.  Madix, C. M. Friend. Evolution of steady-state material properties during catalysis: Oxidative coupling of methanol over nanoporous Ag0.03 Au0.97. J. Catal. 380 (2019) 366

• J. Liu∗, M. Uhlman∗, M. M. Montemore∗, A. Trimpalis, G. Giannakakis, J. Shan, S. Cao, R. Hannagan, E. C. H. Sykes, M. Flytzani-Stephanopolous. [*Denotes equal contributions]. An integrated catalysis-surface science-theory approach to understand selectivity in the hydrogenation of 1-hexyne to 1-hexene on Pd-Au single-atom alloy catalysts. ACS Catal. 9 (2019) 8757

• R. Hoyt∗, M. M. Montemore∗, I. Fampiou, W. Chen, E. Kaxiras [*Denotes equal contributions] Machine Learning Prediction of H Adsorption Energies on Ag Alloys. J. Chem. Inf. Model. 59 (2019) 1357

• F. Xu, M. M. Montemore, C. O'Connor, E. Muramoto, R. J. Madix, C. M. Friend. Oxygen Adsorption on Spontaneously Reconstructed Au(511). Surf. Sci. 679 (2019) 296

2018

• M. M. Montemore, R. Hoyt, G. Kolesov, E. Kaxiras. Reaction-Induced Excitations and their Effect on Surface Chemistry. ACS Catal.  8 (2018) 10358.

• R. Hoyt, M. M. Montemore, E. C. H. Sykes, E. Kaxiras. Anhydrous Methanol and Ethanol Dehydrogenation at Cu(111) Step Edges. J. Phys. Chem. C. 122 (2018) 21952

• R. Hoyt, M. M. Montemore, E. Kaxiras. Nonadiabatic Hydrogen Dissociation on Copper Nanoclusters. J. Phys. Chem. Lett. 9 (2018) 5339

• W. Chen, E. D. Cubuk, M. M. Montemore, C. Reece, R. J. Madix, C. M. Friend, E. Kaxiras. A Comparative Ab Initio Study of Anhydrous Dehydrogenation of Linear-Chain Alcohols on Cu(110). J. Phys. Chem. C 122, (2018) 7806

2017

• M. M. Montemore, M. A. van Spronsen, R. J. Madix, C. M. Friend. O2 Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts. Chem. Rev. 118 (2017) 2816

• M. M. Montemore, A. Montessori, S. Succi, C. Barroo, G. Falcucci, D. C. Bell, E. Kaxiras. Effect of nanoscale flows on the surface structure of nanoporous catalysts.  J. Chem. Phys. 146 (2017) 214703

• C. Barroo, M. M. Montemore, N. Janvelyan, B. Zugic, A. J. Akey, A. P. Magyar, J. Ye, E. Kaxiras, J. Biener, D. C. Bell. Macroscopic 3D Nanoporosity Formation by Dry Oxidation of AgAu Alloys.  J. Phys. Chem. C 121 (2017) 5115

2016

• M. M. Montemore,  E. D. Cubuk, J. E. Klobas, M. Schmid, R. J. Madix, C. M. Friend, E. Kaxiras. Controlling O coverage and stability by alloying Au and Ag. Phys. Chem. Chem. Phys. 18 (2016) 26844

• M. M. Montemore, O. Andreussi, and J. W. Medlin. Hydrocarbon Adsorption in an Aqueous Environment: A Computational Study of Alkyls on Cu(111). J. Chem. Phys. 145 (2016) 074702

• M. M. Montemore, R. J. Madix, E. Kaxiras. How does nanoporous gold dissociate molecular oxygen? J. Phys. Chem. C 120 (2016) 16636

• M. L. Personick, M. M. Montemore, E. Kaxiras, R. J. Madix, J. Biener, C. M. Friend. Catalyst design for enhanced sustainability through fundamental surface chemistry. Philos. Trans. R. Soc. A 374 (2016) 20150077 (Chosen for cover)

2015

• F. Hiebel, M. M. Montemore, E. Kaxiras, C. M. Friend. Direct visualization of quasi-ordered oxygen chain structures on Au(110)-(1x2)  Surf. Sci. 650 (2015) 5

• J. W. Medlin and M. M. Montemore. Scaling the rough heights. Nat. Chem. 7 (2015) 378

• T. D. Gould, M. M. Montemore, A. Lubers, L. D. Ellis, J. Falconer, J. W. Medlin. Enhanced Dry Reforming of Methane on Ni and Ni-Pt Catalysts Synthesized by Atomic Layer Deposition. Appl. Catal. A 492 (2015) 107

2014

• M. M. Montemore and J. W. Medlin. A Unified Picture of Adsorption on Transition Metals Through Different Atoms.  J. Am. Chem. Soc. 136 (2014) 9272 (Communication, chosen for JACS Spotlight)

• M. M. Montemore and J. W. Medlin. Scaling Relations Between Adsorption Energies for Computational Screening and Design of Catalysts. Catal. Sci. & Technol. 4 (2014) 3748

• M. M. Montemore and J. W. Medlin. Predicting and Comparing C--M and O--M Bond Strengths for Adsorption on Transition Metal Surfaces. J. Phys. Chem. C 118 (2014) 2666

2013

•  A. M. Robinson, M. M. Montemore, S. A. Tenney, P. Sutter, J. W. Medlin. Interactions of Hydrogen, CO, Oxygen, and Water with Molybdenum-Modified Pt(111). J. Phys. Chem. C 117 (2013) 26716

• M. M. Montemore and J. W. Medlin. Site-Specific Scaling Relations for Hydrocarbons on Hexagonal Transition Metal Surfaces. J. Phys. Chem. C 117 (2013) 20078

• M. B. Griffin, A. A. Rodriquez, M. M. Montemore, J. R. Monnier, C. T. Williams, J. W. Medlin. The selective oxidation of ethylene glycol and 1,2-propanediol on Au, Pd, and Au--Pd bimetallic catalysts. J. Catal. 307 (2013) 111

• M. M. Montemore and J. W. Medlin. A Simple, Accurate Model for Alkyl Adsorption on Late Transition Metals.  J. Phys. Chem. C 117 (2013) 2835

2012

• M. M. Montemore and J. W. Medlin. A Density Functional Study of  C1-C4 Alkyl Adsorption on Cu(111). J. Chem. Phys. 136 (2012) 204710

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