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Journal of Chemical Theory and Computation|August 9, 2016
Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)6](2.)Maria Fumanal, Lucas K Wagner, Stefano Sanvito, et al.Physical Review Letters|August 29, 2014
Origins of structural hole traps in hydrogenated amorphous siliconEric Johlin, Lucas K Wagner, Tonio Buonassisi, et al.The Journal of Chemical Physics|January 7, 2023
Accurate Hellmann-Feynman forces from density functional calculations with augmented Gaussian basis setsShivesh Pathak, Ignacio Ema López, Alex J Lee, et al.The Journal of Chemical Physics|July 9, 2021
Frontiers of stochastic electronic structure calculationsMiguel A Morales-Silva, Kenneth D Jordan, Luke Shulenburger, et al.Physical Chemistry Chemical Physics : PCCP|March 30, 2012
Tuning metal hydride thermodynamics via size and composition: Li-H, Mg-H, Al-H, and Mg-Al-H nanoclusters for hydrogen storageLucas K Wagner, Eric H Majzoub, Mark D Allendorf, et al.Journal of Chemical Theory and Computation|May 14, 2016
Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing MoleculesKatharina Doblhoff-Dier, Jörg Meyer, Philip E Hoggan, et al.Journal of Chemical Theory and Computation|September 17, 2025
Expressivity of Determinantal Ansatzes for Neural Network Wave FunctionsNi Zhan, William A Wheeler, Gil Goldshlager, et al.Journal of the American Chemical Society|July 18, 2017
Charge Density Wave and Narrow Energy Gap at Room Temperature in 2D Pb3-xSb1+xS4Te2-δ with Square Te SheetsHaijie Chen, Christos D Malliakas, Awadhesh Narayan, et al.Inorganic Chemistry|November 9, 2017
Semiconducting Ba3Sn3Sb4 and Metallic Ba7-xSn11Sb15-y (x = 0.4, y = 0.6) Zintl PhasesHaijie Chen, Awadhesh Narayan, Constantinos C Stoumpos, et al.Scientific Reports|November 18, 2015
Universal Quake Statistics: From Compressed Nanocrystals to EarthquakesJonathan T Uhl, Shivesh Pathak, Danijel Schorlemmer, et al.Pageof 4