| Designing meaningful density functional theory calculations in materials science—a primer AE Mattsson, PA Schultz, MP Desjarlais, TR Mattsson, K Leung Modelling and Simulation in Materials Science and Engineering 13 (1), R1, 2004 | 483 | 2004 |
| Sapphire (0001) Surface, Clean and with -Metal Overlayers C Verdozzi, DR Jennison, PA Schultz, MP Sears Physical review letters 82 (4), 799, 1999 | 300 | 1999 |
| Electronic structure of intrinsic defects in crystalline germanium telluride AH Edwards, AC Pineda, PA Schultz, MG Martin, AP Thompson, ... Physical Review B 73 (4), 045210, 2006 | 267 | 2006 |
| Oxygen-induced restructuring of the TiO2 (110) surface: a comprehensive study M Li, W Hebenstreit, L Gross, U Diebold, MA Henderson, DR Jennison, ... Surface Science 437 (1-2), 173-190, 1999 | 234 | 1999 |
| Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space JE Moussa, PA Schultz, JR Chelikowsky The Journal of chemical physics 136 (20), 2012 | 177 | 2012 |
| Nonequivalence of the generalized gradient approximations PBE and PW91 AE Mattsson, R Armiento, PA Schultz, TR Mattsson Physical Review B 73 (19), 195123, 2006 | 169 | 2006 |
| Charged local defects in extended systems PA Schultz Physical review letters 84 (9), 1942, 2000 | 164 | 2000 |
| Theory of defect levels and the “band gap problem” in silicon PA Schultz Physical review letters 96 (24), 246401, 2006 | 161 | 2006 |
| Roadmap on multiscale materials modeling E Van Der Giessen, PA Schultz, N Bertin, VV Bulatov, W Cai, G Csányi, ... Modelling and Simulation in Materials Science and Engineering 28 (4), 043001, 2020 | 144 | 2020 |
| Local electrostatic moments and periodic boundary conditions PA Schultz Physical Review B 60 (3), 1551, 1999 | 132 | 1999 |
| Density functional theory and DFT+ U study of transition metal porphines adsorbed on Au (111) surfaces and effects of applied electric fields K Leung, SB Rempe, PA Schultz, EM Sproviero, VS Batista, ... Journal of the American Chemical Society 128 (11), 3659-3668, 2006 | 119 | 2006 |
| Ab initio structural predictions for ultrathin aluminum oxide films on metallic substrates DR Jennison, C Verdozzi, PA Schultz, MP Sears Physical Review B 59 (24), R15605, 1999 | 115 | 1999 |
| All-atom ab initio energy minimization of the kaolinite crystal structure JD Hobbs, RT Cygan, KL Nagy, PA Schultz, MP Sears American Mineralogist 82 (7-8), 657-662, 1997 | 95 | 1997 |
| Ab initio calculations of Ru, Pd, and Ag cluster structure with 55, 135, and 140 atoms DR Jennison, PA Schultz, MP Sears The Journal of chemical physics 106 (5), 1856-1862, 1997 | 90 | 1997 |
| Simple intrinsic defects in gallium arsenide PA Schultz, OA Von Lilienfeld Modelling and Simulation in Materials Science and Engineering 17 (8), 084007, 2009 | 81 | 2009 |
| Theory of persistent, p-type, metallic conduction in c-GeTe AH Edwards, AC Pineda, PA Schultz, MG Martin, AP Thompson, ... Journal of Physics: Condensed Matter 17 (32), L329, 2005 | 78 | 2005 |
| Valence and atomic size dependent exchange barriers in vacancy-mediated dopant diffusion JS Nelson, PA Schultz, AF Wright Applied physics letters 73 (2), 247-249, 1998 | 77 | 1998 |
| Long‐range poisoning of D2 dissociative chemisorption on Pt (111) by coadsorbed K JK Brown, AC Luntz, PA Schultz The Journal of chemical physics 95 (5), 3767-3774, 1991 | 74 | 1991 |
| Evidence for interstitial hydrogen as the dominant electronic defect in nanometer alumina films DR Jennison, PA Schultz, JP Sullivan Physical Review B 69 (4), 041405, 2004 | 73 | 2004 |
| Layer intermixing during metal/metal oxide adsorption: Ti/sapphire (0001) C Verdozzi, PA Schultz, R Wu, AH Edwards, N Kioussis Physical Review B 66 (12), 125408, 2002 | 71 | 2002 |
Arthur H EdwardsSenior Research Physicist, Air Force Research LaboratoryVerified email at spaceforce.mil
