| 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 | 673 | 2020 |
| NWChem E Apra, D Mejia-Rodriguez, N Govind, EJ Bylaska, K Kowalski, ... Pacific Northwest National Laboratory (PNNL), Richland, WA (United States), 2023 | 199 | 2023 |
| Robust and efficient variational fitting of Fock exchange D Mejía-Rodríguez, AM Köster The Journal of Chemical Physics 141 (12), 2014 | 88 | 2014 |
| Deorbitalized meta-GGA exchange-correlation functionals in solids D Mejia-Rodriguez, SB Trickey Physical Review B 98 (11), 115161, 2018 | 82 | 2018 |
| Deorbitalization strategies for meta-generalized-gradient-approximation exchange-correlation functionals D Mejia-Rodriguez, SB Trickey Physical Review A 96 (5), 052512, 2017 | 78 | 2017 |
| Meta-GGA performance in solids at almost GGA cost D Mejía-Rodríguez, SB Trickey Physical Review B 102 (12), 121109, 2020 | 61 | 2020 |
| Analysis of over-magnetization of elemental transition metal solids from the SCAN density functional D Mejía-Rodríguez, SB Trickey Physical Review B 100 (4), 041113, 2019 | 57 | 2019 |
| Auxiliary Density Functional Theory: From Molecules to Nanostructures P Calaminici, A Alvarez-Ibarra, D Cruz-Olvera, VD Domínguez-Soria, ... Handbook of Computational Chemistry, 1-67, 2016 | 40 | 2016 |
| Spin-crossover from a well-behaved, low-cost meta-GGA density functional D Mejía-Rodríguez, SB Trickey The Journal of Physical Chemistry A 124 (47), 9889-9894, 2020 | 31 | 2020 |
| Fully consistent density functional theory determination of the insulator-metal transition boundary in warm dense hydrogen J Hinz, VV Karasiev, SX Hu, M Zaghoo, D Mejía-Rodríguez, SB Trickey, ... Physical Review Research 2 (3), 032065, 2020 | 31 | 2020 |
| QM/MM calculations with deMon2k DR Salahub, SY Noskov, B Lev, R Zhang, V Ngo, A Goursot, P Calaminici, ... Molecules 20 (3), 4780-4812, 2015 | 28 | 2015 |
| deMon2k, Version 6, The deMon Developers AM Köster, G Geudtner, A Alvarez-Ibarra, P Calaminici, ME Casida, ... Mexico City, 2011 | 28 | 2011 |
| Scalable molecular GW calculations: Valence and core spectra D Mejia-Rodriguez, A Kunitsa, E Apra, N Govind Journal of Chemical Theory and Computation 17 (12), 7504-7517, 2021 | 27 | 2021 |
| Analytic second derivatives from auxiliary density perturbation theory RI Delgado-Venegas, D Mejía-Rodríguez, R Flores-Moreno, P Calaminici, ... The Journal of Chemical Physics 145 (22), 2016 | 27 | 2016 |
| Comment on “Regularized SCAN functional”[J. Chem. Phys. 150, 161101 (2019)] D Mejía-Rodríguez, SB Trickey The Journal of Chemical Physics 151 (20), 2019 | 26 | 2019 |
| Range-separated hybrid functionals with variational fitted exact exchange FA Delesma, G Geudtner, D Mejía-Rodríguez, P Calaminici, AM Köster Journal of Chemical Theory and Computation 14 (11), 5608-5616, 2018 | 26 | 2018 |
| Cavity quantum electrodynamics complete active space configuration interaction theory N Vu, D Mejia-Rodriguez, NP Bauman, A Panyala, E Mutlu, N Govind, ... Journal of Chemical Theory and Computation 20 (3), 1214-1227, 2024 | 23 | 2024 |
| Multicomponent density functional theory with density fitting D Mejía-Rodríguez, A de la Lande The Journal of Chemical Physics 150 (17), 2019 | 22 | 2019 |
| Basis Set Selection for Molecular Core-Level GW Calculations D Mejia-Rodriguez, A Kunitsa, E Aprà, G Niranjan Journal of Chemical Theory and Computation 18 (8), 4919-4926, 2022 | 21 | 2022 |
| Barriers to predictive high-throughput screening for spin-crossover D Mejía-Rodríguez, A Albavera-Mata, E Fonseca, DT Chen, HP Cheng, ... Computational Materials Science 206, 111161, 2022 | 21 | 2022 |
S.B. TrickeyProfessor, Physics and Chemistry, Univ. of Florida Preverjeni e-poštni naslov na ufl.edu
