Augusto Faria Oliveira
Augusto Faria Oliveira
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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
Electromechanics in MoS2 and WS2: nanotubes vs. monolayers
M Ghorbani-Asl, N Zibouche, M Wahiduzzaman, AF Oliveira, A Kuc, ...
Scientific reports 3, 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
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
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
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
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
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
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
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
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
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
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
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
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
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
Spin polarization in SCC-DFTB
P Melix, AF Oliveira, R Rüger, T Heine
Theoretical Chemistry Accounts 135, 1-6, 2016
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
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
Investigação da adsorção de arsênio e ácidos organofosfônicos em minerais de alumínio através de uma nova abordagem baseada na teoria do funcional de densidade
AF Oliveira
Universidade Federal de Minas Gerais, 2008
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