Single-Layer Group-III Monochalcogenide Photocatalysts for Water Splitting von Zhuang, Houlong L, Hennig, Richard G

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Computational Search for Single-Layer Transition-Metal Dichalcogenide Photocatalysts von Zhuang, Houlong L, Hennig, Richard G

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Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials von Ashton, Michael, Paul, Joshua, Sinnott, Susan B, Hennig, Richard G

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Computational prediction of two-dimensional group-IV mono-chalcogenides von Singh, Arunima K., Hennig, Richard G.

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Implicit self-consistent electrolyte model in plane-wave density-functional theory von Mathew, Kiran, Kolluru, V. S. Chaitanya, Mula, Srinidhi, Steinmann, Stephan N., Hennig, Richard G.

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Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways von Mathew, Kiran, Sundararaman, Ravishankar, Letchworth-Weaver, Kendra, Arias, T A, Hennig, Richard G

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Ab Initio Prediction of Piezoelectricity in Two-Dimensional Materials von Blonsky, Michael N, Zhuang, Houlong L, Singh, Arunima K, Hennig, Richard G

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Computational Screening of 2D Materials for Photocatalysis von Singh, Arunima K, Mathew, Kiran, Zhuang, Houlong L, Hennig, Richard G

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Computational discovery of single-layer III-V materials von Zhuang, Houlong L., Singh, Arunima K., Hennig, Richard G.

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Synthesis of borophane polymorphs through hydrogenation of borophene von Li, Qiucheng, Kolluru, Venkata Surya Chaitanya, Rahn, Matthew S, Schwenker, Eric, Li, Shaowei, Hennig, Richard G, Darancet, Pierre, Chan, Maria K Y, Hersam, Mark C

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Predicted Surface Composition and Thermodynamic Stability of MXenes in Solution von Ashton, Michael, Mathew, Kiran, Hennig, Richard G, Sinnott, Susan B

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Computational characterization of lightweight multilayer MXene Li-ion battery anodes von Ashton, Michael, Hennig, Richard G., Sinnott, Susan B.

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Alleviation of the Fermion-sign problem by optimization of many-body wave functions von Umrigar, C J, Toulouse, Julien, Filippi, Claudia, Sorella, S, Hennig, R G

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Accuracy of exchange-correlation functionals and effect of solvation on the surface energy of copper von Fishman, Matthew, Zhuang, Houlong L., Mathew, Kiran, Dirschka, William, Hennig, Richard G.

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Computational discovery and characterization of polymorphic two-dimensional IV–V materials von Ashton, Michael, Sinnott, Susan B., Hennig, Richard G.

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Creating superconductivity in WB2 through pressure-induced metastable planar defects von Lim, J., Hire, A. C., Quan, Y., Kim, J. S., Xie, S. R., Sinha, S., Kumar, R. S., Popov, D., Park, C., Hemley, R. J., Vohra, Y. K., Hamlin, J. J., Hennig, R. G., Hirschfeld, P. J., Stewart, G. R.

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Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions von Bealing, Clive R, Baumgardner, William J, Choi, Joshua J, Hanrath, Tobias, Hennig, Richard G

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A grand canonical genetic algorithm for the prediction of multi-component phase diagrams and testing of empirical potentials von Tipton, William W, Hennig, Richard G

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Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method von Sakong, Sung, Naderian, Maryam, Mathew, Kiran, Hennig, Richard G, Groß, Axel

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Computational Study of Low Interlayer Friction in Tin+1Cn (n = 1, 2, and 3) MXene von Zhang, Difan, Ashton, Michael, Ostadhossein, Alireza, van Duin, Adri C T, Hennig, Richard G, Sinnott, Susan B

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