| NWChem: Past, Present, and Future E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... journal of chemical physics 152, 184102, 2020 | 530 | 2020 |
| NWChem E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... American Institute of Physics, 2020 | 187 | 2020 |
| Scalar relativistic computations and localized orbital analyses of nuclear hyperfine coupling and paramagnetic NMR chemical shifts F Aquino, B Pritchard, J Autschbach Journal of Chemical Theory and Computation 8 (2), 598-609, 2012 | 103 | 2012 |
| Halogen bonding interactions: Revised benchmarks and a new assessment of exchange vs dispersion LN Anderson, FW Aquino, AE Raeber, X Chen, BM Wong Journal of Chemical Theory and Computation 14 (1), 180-190, 2018 | 74 | 2018 |
| First observations of polar mesosphere summer echoes in Antarctica RF Woodman, BB Balsley, F Aquino, L Flores, E Vazquez, M Sarango, ... Journal of Geophysical Research: Space Physics 104 (A10), 22577-22590, 1999 | 65 | 1999 |
| Electric field gradients calculated from two-component hybrid density functional theory including spin− orbit coupling F Aquino, N Govind, J Autschbach Journal of Chemical Theory and Computation 6 (9), 2669-2686, 2010 | 50 | 2010 |
| Scalar Relativistic Computations of Nuclear Magnetic Shielding and g-Shifts with the Zeroth-Order Regular Approximation and Range-Separated Hybrid Density … F Aquino, N Govind, J Autschbach Journal of Chemical Theory and Computation 7 (10), 3278-3292, 2011 | 49 | 2011 |
| First-principle computation of zero-field splittings: Application to a high valent Fe (IV)-oxo model of nonheme iron proteins F Aquino, JH Rodriguez The Journal of chemical physics 123 (20), 2005 | 42 | 2005 |
| Low-latitude field-aligned irregularities observed in the E region with the Piura VHF radar: First results RF Woodman, JL Chau, F Aquino, RR Rodriguez, LA Flores Radio Science 34 (4), 983-990, 1999 | 36 | 1999 |
| Time-dependent density functional methods for Raman spectra in open-shell systems FW Aquino, GC Schatz The Journal of Physical Chemistry A 118 (2), 517-525, 2014 | 33 | 2014 |
| The diamine cation is not a chemical example where density functional theory fails ZA Ali, FW Aquino, BM Wong Nature communications 9 (1), 4733, 2018 | 30 | 2018 |
| Correlating Li+-Solvation Structure and its Electrochemical Reaction Kinetics with Sulfur in Subnano Confinement C Fu, L Xu, FW Aquino, A v. Cresce, M Gobet, SG Greenbaum, K Xu, ... The Journal of Physical Chemistry Letters 9 (7), 1739-1745, 2018 | 28 | 2018 |
| Morphological characterization of Mycobacterium tuberculosis in a MODS culture for an automatic diagnostics through pattern recognition A Alva, F Aquino, RH Gilman, C Olivares, D Requena, AH Gutiérrez, ... PLoS One 8 (12), e82809, 2013 | 23 | 2013 |
| Accurate Calculation of Zero-Field Splittings of (Bio)inorganic Complexes: Application to an {FeNO}7 (S = 3/2) Compound F Aquino, JH Rodriguez The Journal of Physical Chemistry A 113 (32), 9150-9156, 2009 | 21 | 2009 |
| Fractional occupation numbers and self‐interaction correction‐scaling methods with the Fermi‐Löwdin orbital self‐interaction correction approach FW Aquino, R Shinde, BM Wong Journal of computational chemistry 41 (12), 1200-1208, 2020 | 19 | 2020 |
| Additional Insights between Fermi–Löwdin Orbital SIC and the Localization Equation Constraints in SIC-DFT FW Aquino, BM Wong The Journal of Physical Chemistry Letters 9 (22), 6456-6462, 2018 | 19 | 2018 |
| Computational Chemistry Package for Parallel Computers, version 6 (2012 developer’s version) EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, M Valiev, ... Pacific Northwest National Laboratory: Richland, WA, 2011 | 17 | 2011 |
| Vázquez-Mayagoitia, P E Aprà, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... Verma, O. Villa, A. Vishnu, KD Vogiatzis, D. Wang, JH Weare, MJ Williamson …, 2020 | 12 | 2020 |
| First principle computation of spin-orbit coupling effects on iron centers of proteins and bioinorganic complexes FW Aquino | 1 | 2007 |
| Fractional Occupation Numbers and SIC-Scaling Methods with the Fermi-Lowdin Orbital SIC Approach FW Aquino, R Shinde, B Wong | | 2020 |
