Search Results - "Medford, Andrew J."

To address surface reaction network complexity using scaling relations machine learning and DFT calculations by Ulissi, Zachary W., Medford, Andrew J., Bligaard, Thomas, Nørskov, Jens K.

“…Surface reaction networks involving hydrocarbons exhibit enormous complexity with thousands of species and reactions for all but the very simplest of…”
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From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis by Medford, Andrew J., Vojvodic, Aleksandra, Hummelshøj, Jens S., Voss, Johannes, Abild-Pedersen, Frank, Studt, Felix, Bligaard, Thomas, Nilsson, Anders, Nørskov, Jens K.

“…[Display omitted] •Metal catalysis theory from scaling relations, activity maps, and d-band model.•Bond strength in Sabatier principle is given quantitatively…”
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Extracting Knowledge from Data through Catalysis Informatics by Medford, Andrew J, Kunz, M. Ross, Ewing, Sarah M, Borders, Tammie, Fushimi, Rebecca

“…Catalysis informatics is a distinct subfield that lies at the intersection of cheminformatics and materials informatics but with distinctive challenges arising…”
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Analysis of Photocatalytic Nitrogen Fixation on Rutile TiO2(110) by Comer, Benjamin M, Medford, Andrew J

“…Photocatalytic nitrogen fixation provides a promising route to produce reactive nitrogen compounds at benign conditions. Titania has been reported as an active…”
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Automated Generation of Microkinetics for Heterogeneously Catalyzed Reactions Considering Correlated Uncertainties by Kreitz, Bjarne, Lott, Patrick, Studt, Felix, Medford, Andrew J., Deutschmann, Olaf, Goldsmith, C. Franklin

“…The study presents an ab‐initio based framework for the automated construction of microkinetic mechanisms considering correlated uncertainties in all energetic…”
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Assessing the reliability of calculated catalytic ammonia synthesis rates by Medford, Andrew J., Wellendorff, Jess, Vojvodic, Aleksandra, Studt, Felix, Abild-Pedersen, Frank, Jacobsen, Karsten W., Bligaard, Thomas, Nørskov, Jens K.

“…We introduce a general method for estimating the uncertainty in calculated materials properties based on density functional theory calculations. We illustrate…”
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The Role of Adventitious Carbon in Photo-catalytic Nitrogen Fixation by Titania by Comer, Benjamin M, Liu, Yu-Hsuan, Dixit, Marm B, Hatzell, Kelsey B, Ye, Yifan, Crumlin, Ethan J, Hatzell, Marta C, Medford, Andrew J

“…Photo-catalytic fixation of nitrogen by titania catalysts at ambient conditions has been reported for decades, yet the active site capable of adsorbing an…”
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On the effect of coverage-dependent adsorbate–adsorbate interactions for CO methanation on transition metal surfaces by Lausche, Adam C., Medford, Andrew J., Khan, Tuhin Suvra, Xu, Yue, Bligaard, Thomas, Abild-Pedersen, Frank, Nørskov, Jens K., Studt, Felix

“…This paper investigates the effect of adsorbate–adsorbate interactions on the CO methanation rates of transition metal surfaces. These interactions tend to…”
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Ultra Fast and Parsimonious Materials Screening for Polymer Solar Cells Using Differentially Pumped Slot-Die Coating by Alstrup, Jan, Jørgensen, Mikkel, Medford, Andrew J, Krebs, Frederik C

“…We present a technique that enables the probing of the entire parameter space for each parameter with good statistics through a simple roll-to-roll processing…”
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The effect of post-processing treatments on inflection points in current–voltage curves of roll-to-roll processed polymer photovoltaics by Lilliedal, Mathilde R., Medford, Andrew J., Madsen, Morten V., Norrman, Kion, Krebs, Frederik C.

“…Inflection point behaviour is often observed in the current–voltage ( IV) curve of polymer solar cells. This phenomenon is examined in the context of flexible…”
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In-Situ Encapsulation of Nickel Particles in Electrospun Carbon Nanofibers and the Resultant Electrochemical Performance by Ji, Liwen, Lin, Zhan, Medford, Andrew J., Zhang, Xiangwu

“…Loaded nanofibers: Ni nanoparticle‐loaded carbon nanofibers, which exhibit high reversible lithium‐storage capacity, excellent cycling performance, and…”
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Pretreatment Effects on the Surface Chemistry of Small Oxygenates on Molybdenum Trioxide by Najmi, Sean, Rasmussen, Mathew, Innocenti, Giada, Chang, Chaoyi, Stavitski, Eli, Bare, Simon R, Medford, Andrew J, Medlin, J. Will, Sievers, Carsten

“…Understanding surface reactions of biomass-derived oxygenates on metal oxides is important for designing catalysts for valorization of biomass. This work…”
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Grid-connected polymer solar panels: initial considerations of cost, lifetime, and practicality by Medford, Andrew J, Lilliedal, Mathilde R, Jørgensen, Mikkel, Aarø, Dennis, Pakalski, Heinz, Fyenbo, Jan, Krebs, Frederik C

“…Large solar panels were constructed from polymer solar cell modules prepared using full roll-to-roll (R2R) manufacture based on the previously published…”
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Atomistic learning in the electronically grand-canonical ensemble by Chen, Xi, El Khatib, Muammar, Lindgren, Per, Willard, Adam, Medford, Andrew J., Peterson, Andrew A.

“…A strategy is presented for the machine-learning emulation of electronic structure calculations carried out in the electronically grand-canonical ensemble. The…”
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The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture by Sriram, Anuroop, Choi, Sihoon, Yu, Xiaohan, Brabson, Logan M., Das, Abhishek, Ulissi, Zachary, Uyttendaele, Matt, Medford, Andrew J., Sholl, David S.

“…Direct air capture (DAC) is an emerging technology to aid decarbonization. Exploring metal−organic frameworks (MOFs) for DAC needs to encompass vast numbers of…”
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Photon-Driven Nitrogen Fixation: Current Progress, Thermodynamic Considerations, and Future Outlook by Medford, Andrew J, Hatzell, Marta C

“…Over the last century, the industrialization of agriculture and the consumption of fossil fuels have resulted in a significant imbalance and redistribution in…”
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Formation of Carbon-Induced Nitrogen-Centered Radicals on Titanium Dioxide under Illumination by Huang, Po-Wei, Tian, Nianhan, Rajh, Tijana, Liu, Yu-Hsuan, Innocenti, Giada, Sievers, Carsten, Medford, Andrew J., Hatzell, Marta C.

“…Titanium dioxide is the most studied photocatalytic material and has been reported to be active for a wide range of reactions, including the oxidation of…”
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A Universal Framework for Featurization of Atomistic Systems by Lei, Xiangyun, Medford, Andrew J.

“…Machine-learning force fields have become increasingly popular because of their balance of accuracy and speed. However, a significant limitation is the use of…”
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Classification of biomass reactions and predictions of reaction energies through machine learning by Chang, Chaoyi, Medford, Andrew J

“…Elementary steps and intermediate species of linearly structured biomass compounds are studied. Specifically, possible intermediates and elementary reactions…”
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Assessing Exchange-Correlation Functionals for Heterogeneous Catalysis of Nitrogen Species by Kim, Honghui, Yu, Neung-Kyung, Tian, Nianhan, Medford, Andrew J.

“…Increasing interest in the sustainable synthesis of ammonia, nitrates, and urea has led to an increase in studies of catalytic conversion between…”
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