| Machine learning of molecular electronic properties in chemical compound space G Montavon, M Rupp, V Gobre, A Vazquez-Mayagoitia, K Hansen, ... New Journal of Physics 15 (9), 095003, 2013 | 779 | 2013 |
| Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals LA Burns, AV Mayagoitia, BG Sumpter, CD Sherrill The Journal of chemical physics 134 (8), 2011 | 733 | 2011 |
| Report on the sixth blind test of organic crystal structure prediction methods AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ... Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016 | 609 | 2016 |
| NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 2020 | 600 | 2020 |
| Tunable semiconductors: control over carrier states and excitations in layered hybrid organic-inorganic perovskites C Liu, W Huhn, KZ Du, A Vazquez-Mayagoitia, D Dirkes, W You, Y Kanai, ... Physical review letters 121 (14), 146401, 2018 | 232 | 2018 |
| Machine-learned interatomic potentials by active learning: amorphous and liquid hafnium dioxide G Sivaraman, AN Krishnamoorthy, M Baur, C Holm, M Stan, G Csányi, ... npj Computational Materials 6 (1), 104, 2020 | 148 | 2020 |
| GAtor: a first-principles genetic algorithm for molecular crystal structure prediction F Curtis, X Li, T Rose, A Vazquez-Mayagoitia, S Bhattacharya, ... Journal of chemical theory and computation 14 (4), 2246-2264, 2018 | 126 | 2018 |
| Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations A Willand, YO Kvashnin, L Genovese, Á Vázquez-Mayagoitia, AK Deb, ... The Journal of chemical physics 138 (10), 2013 | 122 | 2013 |
| MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation RJHGBFABJACGIFJFTDGJRHRHBJCHJJJSKMJYOJPLERMGRACRHNARHSWASBESWSTEFVÁVMNVTYY Yokoi SIAM Journal on Scientific Computing 38 (5), S123-S142, 2016 | 118 | 2016 |
| ELSI: A unified software interface for Kohn–Sham electronic structure solvers VW Yu, F Corsetti, A García, WP Huhn, M Jacquelin, W Jia, B Lange, L Lin, ... Computer Physics Communications 222, 267-285, 2018 | 102 | 2018 |
| QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules J Hoja, L Medrano Sandonas, BG Ernst, A Vazquez-Mayagoitia, ... Scientific data 8 (1), 43, 2021 | 100 | 2021 |
| An assessment of density functional methods for potential energy curves of nonbonded interactions: the XYG3 and B97-D approximations A Vazquez-Mayagoitia, CD Sherrill, E Apra, BG Sumpter Journal of Chemical Theory and Computation 6 (3), 727-734, 2010 | 97 | 2010 |
| Substituent effect on a family of quinones in aprotic solvents: an experimental and theoretical approach C Frontana, Á Vázquez-Mayagoitia, J Garza, R Vargas, I González The Journal of Physical Chemistry A 110 (30), 9411-9419, 2006 | 95 | 2006 |
| Comparative dataset of experimental and computational attributes of UV/vis absorption spectra EJ Beard, G Sivaraman, Á Vázquez-Mayagoitia, V Vishwanath, JM Cole Scientific Data 6 (307), 2019 | 79 | 2019 |
| Design‐to‐device approach affords panchromatic co‐sensitized solar cells CB Cooper, EJ Beard, Á Vázquez‐Mayagoitia, L Stan, GBG Stenning, ... Advanced Energy Materials 9 (5), 1802820, 2019 | 58 | 2019 |
| Effect of molecular structure of quinones and carbon electrode surfaces on the interfacial electron transfer process GC Sedenho, D De Porcellinis, Y Jing, E Kerr, LM Mejia-Mendoza, ... ACS Applied Energy Materials 3 (2), 1933-1943, 2020 | 55 | 2020 |
| NWChem EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, M Valiev, ... A Computational Chemistry Package for Parallel Computers, Version 5 (1), 2007 | 51 | 2007 |
| ELSI—An open infrastructure for electronic structure solvers VW Yu, C Campos, W Dawson, A García, V Havu, B Hourahine, WP Huhn, ... Computer Physics Communications 256, 107459, 2020 | 47 | 2020 |
| V.; Sumpter, BG; Sherrill, CD Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM … LA Burns, A Mayagoitia J. Chem. Phys 134 (8), 084107, 2011 | 47 | 2011 |
| A machine learning workflow for molecular analysis: application to melting points G Sivaraman, NE Jackson, B Sanchez-Lengeling, Á Vázquez-Mayagoitia, ... Machine Learning: Science and Technology 1 (2), 025015, 2020 | 41 | 2020 |
Bobby G. SumpterOak Ridge National LaboratoryVerified email at ornl.gov
