| Density-functional based tight-binding: an approximate DFT method AF Oliveira, G Seifert, T Heine, HA Duarte Journal of the Brazilian Chemical Society 20 (7), 1193-1205, 2009 | 268 | 2009 |
| Electromechanics in MoS2 and WS2: nanotubes vs. monolayers M Ghorbani-Asl, N Zibouche, M Wahiduzzaman, AF Oliveira, A Kuc, ... Scientific reports 3, 2013 | 206 | 2013 |
| DFTB parameters for the periodic table: Part 1, Electronic structure M Wahiduzzaman, AF Oliveira, P Philipsen, L Zhechkov, E van Lenthe, ... Journal of Chemical Theory and Computation 9 (9), 4006-4017, 2013 | 164 | 2013 |
| Adsorption of phosphonic and ethylphosphonic acid on aluminum oxide surfaces R Luschtinetz, AF Oliveira, J Frenzel, JO Joswig, G Seifert, HA Duarte Surface Science 602 (7), 1347-1359, 2008 | 148 | 2008 |
| Semi-relativistic, self-consistent charge Slater-Koster tables for density-functional based tight-binding (DFTB) for materials science simulations J Frenzel, AF Oliveira, N Jardillier, T Heine, G Seifert DFTB Method Web site, 2004-2009, 2004 | 106 | 2004 |
| Structural and electronic properties of bulk gibbsite and gibbsite surfaces J Frenzel, AF Oliveira, HA Duarte, T Heine, G Seifert Zeitschrift für anorganische und allgemeine Chemie 631 (6‐7), 1267-1271, 2005 | 83 | 2005 |
| DFTB Parameters for the Periodic Table, Part 2: Energies and Energy Gradients from Hydrogen to Calcium AF Oliveira, P Philipsen, T Heine Journal of chemical theory and computation 11 (11), 5209-5218, 2015 | 77 | 2015 |
| Self‐assembled Monolayers of Alkylphosphonic Acids on Aluminum Oxide Surfaces–A Theoretical Study R Luschtinetz, AF Oliveira, HA Duarte, G Seifert Zeitschrift für anorganische und allgemeine Chemie 636 (8), 1506-1512, 2010 | 71 | 2010 |
| As (III) immobilization on gibbsite: Investigation of the complexation mechanism by combining EXAFS analyses and DFT calculations G Duarte, VST Ciminelli, MSS Dantas, HA Duarte, IF Vasconcelos, ... Geochimica et Cosmochimica Acta 83, 205-216, 2012 | 60 | 2012 |
| Structural, electronic, and mechanical properties of single-walled chrysotile nanotube models MP Lourenço, C de Oliveira, AF Oliveira, L Guimarães, HA Duarte The Journal of Physical Chemistry C 116 (17), 9405-9411, 2012 | 55 | 2012 |
| Stone–Wales Defects Cause High Proton Permeability and Isotope Selectivity of Single‐Layer Graphene Y An, AF Oliveira, T Brumme, A Kuc, T Heine Advanced Materials 32 (37), 2002442, 2020 | 45 | 2020 |
| Structural model of arsenic (III) adsorbed on gibbsite based on DFT calculations AF Oliveira, ACQ Ladeira, VST Ciminelli, T Heine, HA Duarte Journal of Molecular Structure: THEOCHEM 762 (1-3), 17-23, 2006 | 42 | 2006 |
| High‐Performance 2D p‐Type Transistors Based on GaSe Layers: An Ab Initio Study A Kuc, T Cusati, E Dib, AF Oliveira, A Fortunelli, G Iannaccone, T Heine, ... Advanced Electronic Materials 3 (2), 1600399, 2017 | 33 | 2017 |
| Conformational analysis of aqueous BMP-2 using atomistic molecular dynamics simulations AF Oliveira, S Gemming, G Seifert The Journal of Physical Chemistry B 115 (5), 1122-1130, 2011 | 26 | 2011 |
| FASP: a framework for automation of Slater–Koster file parameterization MP Lourenço, MC da Silva, AF Oliveira, MC Quintão, HA Duarte Theoretical Chemistry Accounts 135, 1-12, 2016 | 24 | 2016 |
| Molecular dynamics simulations of BMP‐2 adsorption on a hydrophobic surface AF Oliveira, S Gemming, G Seifert Materialwissenschaft und Werkstofftechnik 41 (12), 1048-1053, 2010 | 20 | 2010 |
| Spin polarization in SCC-DFTB P Melix, AF Oliveira, R Rüger, T Heine Theoretical Chemistry Accounts 135, 1-6, 2016 | 12 | 2016 |
| Shedding Light on the Enigmatic TcO2 ⋅ xH2O Structure with Density Functional Theory and EXAFS Spectroscopy** AF Oliveira, A Kuc, T Heine, U Abram, AC Scheinost Chemistry–A European Journal 28 (59), e202202235, 2022 | 8 | 2022 |
| Density-functional-based tight-binding parameterization of Mo, C, H, O and Si for studying hydrogenation reactions on molybdenum carbide X Liu, M Wahiduzzaman, AF Oliveira, T Heine, DR Salahub Theoretical Chemistry Accounts 135, 1-14, 2016 | 6 | 2016 |
| Variability of Radionuclide Sorption Efficiency on Muscovite Cleavage Planes J Schabernack, AF Oliveira, T Heine, C Fischer Advanced Theory and Simulations, 2300406, 2023 | 2 | 2023 |
