| Year |
Citation |
Score |
| 2022 |
Bazan SF, Duarte HA, de Lima GF. A DFT study of the adsorption of O and [Fe(HO)(OH)] on the (001) and (112) surfaces of chalcopyrite. Journal of Molecular Modeling. 28: 257. PMID 35974210 DOI: 10.1007/s00894-022-05263-z |
0.574 |
|
| 2022 |
Gomes BLFM, Bertoli AC, Duarte HA. Growing Mechanism of Polysulfides and Elemental Sulfur Formation: Implications to Hindered Chalcopyrite Dissolution. The Journal of Physical Chemistry. A. 126: 1660-1665. PMID 35258305 DOI: 10.1021/acs.jpca.1c10555 |
0.77 |
|
| 2021 |
Bertoli AC, Miguita AGC, Mingote RM, Augusti R, Duarte HA. Unveiling the Zirconium and Hafnium Speciation in Fluoride‐Nitric Acid Solutions by Paper Spray Ionization Mass Spectrometry Combined with DFT Calculations European Journal of Inorganic Chemistry. 2021: 1175-1185. DOI: 10.1002/EJIC.202001140 |
0.755 |
|
| 2020 |
Lourenço MP, Dos Santos EC, Pettersson LGM, Duarte HA. Accurate SCC-DFTB Parametrization for Bulk Water. Journal of Chemical Theory and Computation. PMID 32040315 DOI: 10.1021/Acs.Jctc.9B00816 |
0.332 |
|
| 2020 |
Steffler F, Lima GFD, Duarte HA. The effect of the heteroatom (X=P, As, Si and Ge) on the geometrical and electronic properties of α-Keggin polyoxometalates (M=Mo, W and Nb) – A DFT investigation Journal of Molecular Structure. 1213: 128159. DOI: 10.1016/J.Molstruc.2020.128159 |
0.336 |
|
| 2019 |
Soares AL, Guimarães WG, Duarte HA, Abreu HAD. Determination of an adequate bornite model for computational simulations – Cu5FeS4 or Cu8Fe4S8 Journal of Molecular Structure. 1184: 72-78. DOI: 10.1016/J.Molstruc.2019.02.026 |
0.364 |
|
| 2019 |
Santos AMdP, Bertoli AC, Duarte HA, Garcia JS, Trevisan MG. The stability and mechanism of cerium complexation with humic substances from poultry manure – A combined experimental/theoretical approach Journal of Molecular Structure. 1178: 290-297. DOI: 10.1016/J.Molstruc.2018.10.045 |
0.781 |
|
| 2019 |
Sâmia LBP, Parrilha GL, Bertoli AC, Duarte HA, Speziali NL, Teixeira SF, Kawamura B, Ferreira AK, Beraldo H. Investigation on the cytotoxic effects of nitrogen-mustard-derived Schiff bases. Studies on the reactivity of the N-mustard pharmacophoric group Journal of Molecular Structure. 1178: 274-284. DOI: 10.1016/J.Molstruc.2018.10.029 |
0.747 |
|
| 2019 |
Bertoli AC, Quintão MC, Abreu HAD, Ladeira ACQ, Duarte HA. Uranium separation from acid mine drainage using anionic resins – An experimental/theoretical investigation of its chemical speciation and the interaction mechanism Journal of Environmental Chemical Engineering. 7: 102790. DOI: 10.1016/J.Jece.2018.11.035 |
0.776 |
|
| 2018 |
Gonçalves PRG, Abreu HAD, Duarte HA. Stability, Structural, and Electronic Properties of Hausmannite (Mn3O4) Surfaces and Their Interaction with Water Journal of Physical Chemistry C. 122: 20841-20849. DOI: 10.1021/Acs.Jpcc.8B06201 |
0.44 |
|
| 2018 |
Lima GFd, Duarte HA, Pettersson LGM. X-ray Absorption Near-Edge Spectroscopy Calculations on Pristine and Modified Chalcopyrite Surfaces Journal of Physical Chemistry C. 122: 20200-20209. DOI: 10.1021/Acs.Jpcc.8B02191 |
0.348 |
|
| 2018 |
Pinto MB, Soares AL, Quintão MC, Duarte HA, Abreu HAD. Unveiling the Structural and Electronic Properties of the B-Nb2O5 Surfaces and Their Interaction with H2O and H2O2 Journal of Physical Chemistry C. 122: 6618-6628. DOI: 10.1021/Acs.Jpcc.7B11972 |
0.401 |
|
| 2018 |
Silva JCM, Santos ECd, Oliveira Ad, Heine T, Abreu HAD, Duarte HA. Adsorption of water, sulfates and chloride on arsenopyrite surface Applied Surface Science. 434: 389-399. DOI: 10.1016/J.Apsusc.2017.10.161 |
0.585 |
|
| 2017 |
Pinto MB, Soares AL, Mella Orellana A, Duarte HA, De Abreu HA. Structural, Electronic, and Thermodynamic Properties of the T and B Phases of Niobia: First-Principle Calculations. The Journal of Physical Chemistry. A. PMID 28291341 DOI: 10.1021/Acs.Jpca.6B11383 |
0.303 |
|
| 2017 |
Morales-García Á, He J, Soares AL, Duarte HA. Surfaces and morphologies of covellite (CuS) nanoparticles by means of ab initio atomistic thermodynamics Crystengcomm. 19: 3078-3084. DOI: 10.1039/C7Ce00203C |
0.31 |
|
| 2017 |
Silva JCdM, Santos ECD, Heine T, Abreu HAd, Duarte HA. Oxidation Mechanism of Arsenopyrite in the Presence of Water Journal of Physical Chemistry C. 121: 26887-26894. DOI: 10.1021/Acs.Jpcc.7B09706 |
0.525 |
|
| 2017 |
Liu C, Lourenço MP, Hedström S, Cavalca F, Diaz-Morales O, Duarte HA, Nilsson A, Pettersson LGM. Stability and Effects of Subsurface Oxygen in Oxide-Derived Cu Catalyst for CO2 Reduction Journal of Physical Chemistry C. 121: 25010-25017. DOI: 10.1021/Acs.Jpcc.7B08269 |
0.321 |
|
| 2017 |
Santos ECD, Lourenço MP, Pettersson LGM, Duarte HA. Stability, Structure, and Electronic Properties of the Pyrite/Arsenopyrite Solid–Solid Interface–A DFT Study Journal of Physical Chemistry C. 121: 8042-8051. DOI: 10.1021/Acs.Jpcc.7B02642 |
0.33 |
|
| 2017 |
Tamayo LV, Silva JGD, Quintão MC, Duarte HA, Louro SRW, Beraldo H. Investigation on the physicochemical properties of trans-4-stilbenecarboxaldehyde-derived hydrazones and their copper(II) complexes Polyhedron. 134: 199-206. DOI: 10.1016/J.Poly.2017.06.008 |
0.323 |
|
| 2017 |
Steffler F, Lima GFd, Duarte HA. Polyoxomolybdate formation – A thermodynamic analysis from density functional/PCM calculations Chemical Physics Letters. 669: 104-109. DOI: 10.1016/J.Cplett.2016.12.010 |
0.376 |
|
| 2016 |
Soares Jr AL, Dos Santos EC, Morales-García A, Heine T, De Abreu HA, Duarte HA. Two-dimensional crystal CuS—electronic and structural properties 2d Materials. 4: 015041. DOI: 10.1088/2053-1583/aa516e |
0.353 |
|
| 2016 |
Amaya-Roncancio S, Linares DH, Duarte HA, Sapag K. DFT Study of Hydrogen-Assisted Dissociation of CO by HCO, COH, and HCOH Formation on Fe(100) Journal of Physical Chemistry C. 120: 10830-10837. DOI: 10.1021/Acs.Jpcc.5B12014 |
0.358 |
|
| 2016 |
Dos Santos EC, De Mendonça Silva JC, Duarte HA. Pyrite Oxidation Mechanism by Oxygen in Aqueous Medium Journal of Physical Chemistry C. 120: 2760-2768. DOI: 10.1021/Acs.Jpcc.5B10949 |
0.405 |
|
| 2016 |
De Almeida KJ, Silva TC, Neto JL, Rocha MVJ, Ramalho TC, De Miranda MN, Duarte HA. Methane C-H bond activation by niobium oxides: Theoretical analyses of the bonding and reactivity properties of Nbo mn+ (m = 1, 2; N = 0, 1, 2) Journal of Organometallic Chemistry. 802: 49-59. DOI: 10.1016/J.Jorganchem.2015.11.015 |
0.346 |
|
| 2016 |
Duarte HA. Chapter 14 - Molecular Simulation of Nanosized Tubular Clay Minerals Developments in Clay Science. 7: 331-359. DOI: 10.1016/B978-0-08-100293-3.00014-5 |
0.344 |
|
| 2016 |
Lourenço MP, Silva MCd, Oliveira AF, Quintão MC, Duarte HA. FASP: a framework for automation of Slater–Koster file parameterization Theoretical Chemistry Accounts. 135: 1-12. DOI: 10.1007/S00214-016-2001-Y |
0.3 |
|
| 2015 |
Amaya-Roncancio S, Linares DH, Duarte HA, Lener G, Sapag K. Effect of Hydrogen in Adsorption and Direct Dissociation of CO on Fe (100) Surface: A DFT Study American Journal of Analytical Chemistry. 6: 38-46. DOI: 10.4236/Ajac.2015.61004 |
0.421 |
|
| 2015 |
Silva MCd, Santos ECd, Lourenço MP, Gouvea MP, Duarte HA. Structural, Electronic, and Mechanical Properties of Inner Surface Modified Imogolite Nanotubes Frontiers in Materials. 2: 16. DOI: 10.3389/Fmats.2015.00016 |
0.314 |
|
| 2015 |
Silva JCM, Abreu HAD, Duarte HA. Electronic and structural properties of bulk arsenopyrite and its cleavage surfaces – a DFT study Rsc Advances. 5: 2013-2023. DOI: 10.1039/C4Ra13807D |
0.409 |
|
| 2014 |
Morales-García A, Soares AL, Dos Santos EC, de Abreu HA, Duarte HA. First-principles calculations and electron density topological analysis of covellite (CuS). The Journal of Physical Chemistry. A. 118: 5823-31. PMID 24483728 DOI: 10.1021/Jp4114706 |
0.343 |
|
| 2014 |
Arantes LM, Varejão EV, Pelizzaro-Rocha KJ, Cereda CM, de Paula E, Lourenço MP, Duarte HA, Fernandes SA. Benzocaine complexation with p-sulfonic acid calix[n]arene: experimental ((1) H-NMR) and theoretical approaches. Chemical Biology & Drug Design. 83: 550-9. PMID 24289315 DOI: 10.1111/Cbdd.12267 |
0.346 |
|
| 2014 |
De Oliveira C, Salahub DR, De Abreu HA, Duarte HA. Native defects in α-Mo2C: Insights from first-principles calculations Journal of Physical Chemistry C. 118: 25517-25524. DOI: 10.1021/Jp507947B |
0.505 |
|
| 2014 |
Lourenço MP, Guimarães L, Da Silva MC, De Oliveira C, Heine T, Duarte HA. Nanotubes with well-defined structure: Single- and double-walled imogolites Journal of Physical Chemistry C. 118: 5945-5953. DOI: 10.1021/Jp411086F |
0.432 |
|
| 2013 |
Duarte HA, Vankova N, Ferreira IP, Paniago EB, Heine T. Chemical speciation of metal complexes from chemical shift calculations: the interaction of 2-amino-N-hydroxypropanamide with V(V) in aqueous solution. The Journal of Physical Chemistry. B. 117: 11670-80. PMID 23971999 DOI: 10.1021/Jp403744Y |
0.549 |
|
| 2013 |
Guimarães L, Pinto YN, Lourenço MP, Duarte HA. Imogolite-like nanotubes: structure, stability, electronic and mechanical properties of the phosphorous and arsenic derivatives. Physical Chemistry Chemical Physics : Pccp. 15: 4303-9. PMID 23407893 DOI: 10.1039/C3Cp44250K |
0.332 |
|
| 2013 |
Silva MC, Santos EC, Lourenço MP, Duarte HA. Structural, mechanical and electronic properties of nano-fibriform silica and its organic functionalization by dimethyl silane: a SCC-DFTB approach. Journal of Molecular Modeling. 19: 1995-2005. PMID 22986473 DOI: 10.1007/S00894-012-1583-0 |
0.366 |
|
| 2013 |
Almeida KJd, Ramalho TC, Neto JL, Santiago RT, Felicíssimo VC, Duarte HA. Methane Dehydrogenation by Niobium Ions: A First-Principles Study of the Gas-Phase Catalytic Reactions Organometallics. 32: 989-999. DOI: 10.1021/Om300856C |
0.303 |
|
| 2013 |
De Lima GF, Mavrandonakis A, De Abreu HA, Duarte HA, Heine T. Mechanism of alcohol-water separation in metal-organic frameworks Journal of Physical Chemistry C. 117: 4124-4130. DOI: 10.1021/Jp312323B |
0.524 |
|
| 2012 |
Lourenço MP, Oliveira Cd, Oliveira AF, Guimarães L, Duarte HA. Structural, Electronic, and Mechanical Properties of Single-Walled Chrysotile Nanotube Models Journal of Physical Chemistry C. 116: 9405-9411. DOI: 10.1021/Jp301048P |
0.303 |
|
| 2012 |
Oliveira Cd, Lima GFd, Abreu HAd, Duarte HA. Reconstruction of the Chalcopyrite Surfaces—A DFT Study Journal of Physical Chemistry C. 116: 6357-6366. DOI: 10.1021/Jp300713Z |
0.359 |
|
| 2012 |
Lula I, Sousa FBD, Denadai ÂML, Lima GFd, Duarte HA, Guia TRdM, Faljoni-Alario A, Santoro MM, Camargo ACMd, Santos RASd, Sinisterra RD. Interaction between bradykinin potentiating nonapeptide (BPP9a) and β-cyclodextrin: A structural and thermodynamic study Materials Science and Engineering: C. 32: 244-253. DOI: 10.1016/J.Msec.2011.10.025 |
0.329 |
|
| 2012 |
Duarte G, Ciminelli VST, Dantas MSS, Duarte HA, Vasconcelos IF, Oliveira AF, Osseo-Asare K. As(III) immobilization on gibbsite: Investigation of the complexation mechanism by combining EXAFS analyses and DFT calculations Geochimica Et Cosmochimica Acta. 83: 205-216. DOI: 10.1016/J.Gca.2011.12.019 |
0.448 |
|
| 2012 |
Lima GFd, Oliveira Cd, Abreu HAd, Duarte HA. Sulfuric and hydrochloric acid adsorption on the reconstructed sulfur terminated (001) chalcopyrite surface International Journal of Quantum Chemistry. 112: 3216-3222. DOI: 10.1002/Qua.24145 |
0.452 |
|
| 2011 |
Lima GFd, Oliveira Cd, Abreu HAd, Duarte HA. Water Adsorption on the Reconstructed (001) Chalcopyrite Surfaces Journal of Physical Chemistry C. 115: 10709-10717. DOI: 10.1021/Jp201106E |
0.422 |
|
| 2011 |
Lima GFd, Pliego JR, Duarte HA. Stability of hydroxylamine isomers in aqueous solution: Ab initio study using continuum, cluster-continuum and Shells Theory of Solvation Chemical Physics Letters. 518: 61-64. DOI: 10.1016/J.Cplett.2011.11.001 |
0.383 |
|
| 2011 |
Rodrigues GDS, Cunha IdS, Silva GG, Noronha ALOd, Abreu HAd, Duarte HA. DFT study of vanadyl (IV) complexes with low molecular mass ligands: Picolinate, oxalate, malonate, and maltolate International Journal of Quantum Chemistry. 111: 1395-1402. DOI: 10.1002/Qua.22577 |
0.364 |
|
| 2010 |
de Lima GF, Duarte HA, Pliego JR. Dynamical discrete/continuum linear response shells theory of solvation: convergence test for NH4+ and OH- ions in water solution using DFT and DFTB methods. The Journal of Physical Chemistry. B. 114: 15941-7. PMID 21077689 DOI: 10.1021/Jp110202E |
0.738 |
|
| 2010 |
Guimarães L, Enyashin AN, Seifert G, Duarte HA. Structural, electronic, and mechanical properties of single-walled halloysite nanotube models Journal of Physical Chemistry C. 114: 11358-11363. DOI: 10.1021/Jp100902E |
0.306 |
|
| 2010 |
Lima GFd, Heine T, Duarte HA. Chapter 5 - Molecular Dynamics of Polypeptides and Their Inclusion Compounds with β-Cyclodextrin in Aqueous Solution Using DC–SCC–DFTB/UFF Approach Advances in Quantum Chemistry. 59: 145-180. DOI: 10.1016/S0065-3276(10)59005-1 |
0.464 |
|
| 2010 |
Oliveira Cd, Duarte HA. Disulphide and metal sulphide formation on the reconstructed (0 0 1) surface of chalcopyrite: A DFT study Applied Surface Science. 257: 1319-1324. DOI: 10.1016/J.Apsusc.2010.08.059 |
0.413 |
|
| 2010 |
Luschtinetz R, Oliveira AF, Duarte HA, Seifert G. Self-assembled monolayers of alkylphosphonic acids on aluminum oxide surfaces - A theoretical study Zeitschrift Fur Anorganische Und Allgemeine Chemie. 636: 1506-1512. DOI: 10.1002/Zaac.201000016 |
0.41 |
|
| 2009 |
Oliveira AF, Seifert G, Heine T, Duarte HA. Density-functional based tight-binding: An approximate DFT method Journal of the Brazilian Chemical Society. 20: 1193-1205. DOI: 10.1590/S0103-50532009000700002 |
0.524 |
|
| 2009 |
Vieira LMM, Almeida MVd, Abreu HAd, Duarte HA, Grazul RM, Fontes APS. Platinum(II) complexes with fluoroquinolones: Synthesis and characterization of unusual metal-piperazine chelates Inorganica Chimica Acta. 362: 2060-2064. DOI: 10.1016/J.Ica.2008.08.018 |
0.305 |
|
| 2008 |
De Abreu HA, Aparecida Dos S Lago I, Souza GP, Piló-Veloso D, Duarte HA, de C Alcântara AF. Antioxidant activity of (+)-bergenin: a phytoconstituent isolated from the bark of Sacoglottis uchi Huber (Humireaceae). Organic & Biomolecular Chemistry. 6: 2713-8. PMID 18633529 DOI: 10.1039/B804385J |
0.331 |
|
| 2008 |
Kuc A, Heine T, Seifert G, Duarte HA. H2 adsorption in metal-organic frameworks: dispersion or electrostatic interactions? Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 6597-600. PMID 18576437 DOI: 10.1002/Chem.200800878 |
0.543 |
|
| 2008 |
Dalmázio I, Moura FCC, Araújo MH, Alves TMA, Lago RM, Lima GFd, Duarte HA, Augusti R. The iodide-catalyzed decomposition of hydrogen peroxide: mechanistic details of an old reaction as revealed by electrospray ionization mass spectrometry monitoring Journal of the Brazilian Chemical Society. 19: 1105-1110. DOI: 10.1590/S0103-50532008000600008 |
0.324 |
|
| 2008 |
Luschtinetz R, Oliveira AF, Frenzel J, Joswig J, Seifert G, Duarte HA. Adsorption of phosphonic and ethylphosphonic acid on aluminum oxide surfaces Surface Science. 602: 1347-1359. DOI: 10.1016/J.Susc.2008.01.035 |
0.431 |
|
| 2008 |
Kuc A, Heine T, Seifert G, Duarte HA. On the nature of the interaction between H2 and metal-organic frameworks Theoretical Chemistry Accounts. 120: 543-550. DOI: 10.1007/S00214-008-0439-2 |
0.516 |
|
| 2008 |
Abreu HAd, Guimarães L, Duarte HA. DFT/PCM investigation of the Mn(II) chemical speciation in aqueous solution International Journal of Quantum Chemistry. 108: 2467-2475. DOI: 10.1002/Qua.21707 |
0.376 |
|
| 2007 |
Guimarães L, Enyashin AN, Frenzel J, Heine T, Duarte HA, Seifert G. Imogolite nanotubes: stability, electronic, and mechanical properties. Acs Nano. 1: 362-8. PMID 19206688 DOI: 10.1021/Nn700184K |
0.496 |
|
| 2007 |
Lula I, Denadai AL, Resende JM, de Sousa FB, de Lima GF, Pilo-Veloso D, Heine T, Duarte HA, Santos RA, Sinisterra RD. Study of angiotensin-(1-7) vasoactive peptide and its beta-cyclodextrin inclusion complexes: complete sequence-specific NMR assignments and structural studies. Peptides. 28: 2199-210. PMID 17904691 DOI: 10.1016/J.Peptides.2007.08.011 |
0.715 |
|
| 2007 |
Teixeira MC, Ciminelli VS, Dantas MS, Diniz SF, Duarte HA. Raman spectroscopy and DFT calculations of As(III) complexation with a cysteine-rich biomaterial. Journal of Colloid and Interface Science. 315: 128-34. PMID 17707392 DOI: 10.1016/J.Jcis.2007.06.041 |
0.419 |
|
| 2007 |
Heine T, Dos Santos HF, Patchkovskii S, Duarte HA. Structure and dynamics of beta-cyclodextrin in aqueous solution at the density-functional tight binding level. The Journal of Physical Chemistry. A. 111: 5648-54. PMID 17402718 DOI: 10.1021/Jp068988S |
0.503 |
|
| 2007 |
Guimarães L, Abreu HAd, Duarte HA. Fe(II) hydrolysis in aqueous solution: A DFT study Chemical Physics. 333: 10-17. DOI: 10.1016/J.Chemphys.2006.12.023 |
0.392 |
|
| 2007 |
De Lima GF, Heine T, Duarte HA. Structure and dynamics of angiotensin (1-7) vasoactive peptide in aqueous solution at the density-functional based tight-binding level Macromolecular Symposia. 254: 80-86. DOI: 10.1002/Masy.200750812 |
0.53 |
|
| 2006 |
Lopes JF, de A Menezes VS, Duarte HA, Rocha WR, De Almeida WB, Dos Santos HF. Monte Carlo simulation of cisplatin molecule in aqueous solution. The Journal of Physical Chemistry. B. 110: 12047-54. PMID 16800515 DOI: 10.1021/Jp057448C |
0.404 |
|
| 2006 |
De Abreu HA, Guimarães L, Duarte HA. Density-functional theory study of Iron(III) hydrolysis in aqueous solution. The Journal of Physical Chemistry. A. 110: 7713-8. PMID 16774219 DOI: 10.1021/Jp060714H |
0.396 |
|
| 2006 |
Souza GP, Konzen C, Ardisson JD, Abreu HAD, Duarte HA, Alcântara AFC, Nunes WC, Macedo WAA, Knobel M, Stumpf HO. Synthesis and density functional calculations of the new molecule-based magnet precursor [Fe(H2opba-i)(dmso)2]Cl Journal of the Brazilian Chemical Society. 17: 1534-1539. DOI: 10.1590/S0103-50532006000800008 |
0.324 |
|
| 2006 |
De Abreu HA, De Almeida WB, Duarte HA, Fischer G, Heine T, Merino G, Seifert G. Theoretical study of the propagation barrier of ethylene polymerization with TiR2 (R=OCH3 or CN): The importance of the β-agostic interactions Journal of Molecular Structure: Theochem. 762: 9-15. DOI: 10.1016/J.Theochem.2005.08.041 |
0.495 |
|
| 2006 |
Oliveira AF, Ladeira ACQ, Ciminelli VST, Heine T, Duarte HA. Structural model of arsenic(III) adsorbed on gibbsite based on DFT calculations Journal of Molecular Structure: Theochem. 762: 17-23. DOI: 10.1016/J.Theochem.2005.08.038 |
0.582 |
|
| 2006 |
Silva ESdAe, Duarte HA, Belchior JC. An approach based on genetic algorithms and DFT for studying clusters: (H2O)n (2 ⩽ n ⩽ 13) cluster analysis Chemical Physics. 323: 553-562. DOI: 10.1016/J.Chemphys.2005.10.034 |
0.349 |
|
| 2006 |
Lula I, Gomes MF, Piló-Veloso D, Noronha ALOd, Duarte HA, Santos RAS, Sinisterra RD. Spironolactone and its Complexes with β-cyclodextrin: Modern NMR Characterization and Structural DFTB-SCC Calculations Journal of Inclusion Phenomena and Macrocyclic Chemistry. 56: 293-302. DOI: 10.1007/S10847-005-9030-9 |
0.314 |
|
| 2005 |
Zhechkov L, Heine T, Patchkovskii S, Seifert G, Duarte HA. An Efficient a Posteriori Treatment for Dispersion Interaction in Density-Functional-Based Tight Binding. Journal of Chemical Theory and Computation. 1: 841-7. PMID 26641900 DOI: 10.1021/Ct050065Y |
0.501 |
|
| 2005 |
Oliveira de Noronha AL, Duarte HA. DFT study of the V(IV)/V(V) oxidation mechanism in the presence of N-hydroxyacetamide. Journal of Inorganic Biochemistry. 99: 1708-16. PMID 16038979 DOI: 10.1016/J.Jinorgbio.2005.05.015 |
0.358 |
|
| 2005 |
Duani H, Duarte HA. Interaction of –CClx (x=1–3) with Ru2 and RuSn dimers: a density functional study Chemical Physics. 309: 15-22. DOI: 10.1016/J.Chemphys.2004.02.026 |
0.352 |
|
| 2005 |
Duarte HA, Heine T, Seifert G. DFT xTB - A unified quantum-mechanical hybrid method Theoretical Chemistry Accounts. 114: 68-75. DOI: 10.1007/S00214-005-0645-0 |
0.488 |
|
| 2005 |
Frenzel J, Oliveira AF, Duarte HA, Heine T, Seifert G. Structural and electronic properties of bulk gibbsite and gibbsite surfaces Zeitschrift Fur Anorganische Und Allgemeine Chemie. 631: 1267-1271. DOI: 10.1002/Zaac.200500051 |
0.524 |
|
| 2004 |
Gemming S, Schreiber M, Thiel W, Heine T, Seifert G, De Abreu HA, Duarte HA. Tunable discotic building blocks for liquid crystalline displays Journal of Luminescence. 108: 143-147. DOI: 10.1016/J.Jlumin.2004.01.031 |
0.481 |
|
| 2004 |
Abreu HAD, Almeida WBD, Duarte HA. pKa calculation of poliprotic acid: histamine Chemical Physics Letters. 383: 47-52. DOI: 10.1016/J.Cplett.2003.11.001 |
0.311 |
|
| 2003 |
da Silva Santos JM, Carvalho S, Paniago EB, Duarte HA. Potentiometric, spectrophotometric and density functional study of the interaction of N-hydroxyacetamide with oxovanadium(IV): the influence of ligand to the V(IV)/V(V) oxi-reduction reaction. Journal of Inorganic Biochemistry. 95: 14-24. PMID 12706537 DOI: 10.1016/S0162-0134(03)00072-2 |
0.349 |
|
| 2003 |
Haras A, Witko M, Salahub DR, Duarte HA. Chemical nature of point defects at the (VO)2P2O7(1 0 0) surface Surface Science. 538: 160-170. DOI: 10.1016/S0039-6028(03)00725-8 |
0.557 |
|
| 2003 |
Oliveira JA, Almeida WBD, Duarte HA. Density functional study of the MoxOy and MoxOy+ (x=1–3; y=1–9) oxide clusters Chemical Physics Letters. 372: 650-658. DOI: 10.1016/S0009-2614(03)00474-3 |
0.308 |
|
| 2003 |
Duarte HA, Duani H, Almeida WBD. Ab initio correlated comparative study of the torsional potentials for 2,2′-bipyrrole and 2,2′-bifuran five membered heterocyclic dimers Chemical Physics Letters. 369: 114-124. DOI: 10.1016/S0009-2614(02)02002-X |
0.31 |
|
| 2003 |
Duani H, Duarte HA, Almeida WBD. Investigation of the quality of standard sulfur basis sets for molecules using a new generator coordinate method approach: Application to 2,2′-bithiophene International Journal of Quantum Chemistry. 95: 194-204. DOI: 10.1002/Qua.10672 |
0.302 |
|
| 2003 |
Xavier ES, Duarte HA. Interaction of M?Sn (M?Ru, Rh, Pd) dimers with CH2 and CF2: A density functional study International Journal of Quantum Chemistry. 95: 164-176. DOI: 10.1002/Qua.10668 |
0.354 |
|
| 2002 |
Haras A, Duarte HA, Salahub DR, Witko M. Changes of local electronic structure of perfect (VO)2P2O7(1 0 0) surface in response to oxygen vacancy formation: Effect of electron trapping Surface Science. 513: 367-380. DOI: 10.1016/S0039-6028(02)01781-8 |
0.567 |
|
| 2001 |
Dalmázio I, Duarte HA. Density functional study of the first-row transition-metal complexes M–CH2, M–CHF, and M–CF2 Journal of Chemical Physics. 115: 1747-1756. DOI: 10.1063/1.1383289 |
0.341 |
|
| 2001 |
Ladeira ACQ, Ciminelli VST, Duarte HA, Alves MCM, Ramos AY. Mechanism of anion retention from EXAFS and density functional calculations: Arsenic (V) adsorbed on gibbsite Geochimica Et Cosmochimica Acta. 65: 1211-1217. DOI: 10.1016/S0016-7037(00)00581-0 |
0.403 |
|
| 2000 |
Duarte HA, Santos HFD, Rocha WR, Almeida WBD. Improved quantum mechanical study of the potential energy surface for the bithiophene molecule Journal of Chemical Physics. 113: 4206-4215. DOI: 10.1063/1.1288383 |
0.381 |
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| 2000 |
Oliveira MAD, Duarte HA, Pernaut ‡aJ, Almeida WBD. Energy Gaps of α,α‘-Substituted Oligothiophenes from Semiempirical, Ab Initio, and Density Functional Methods Journal of Physical Chemistry A. 104: 8256-8262. DOI: 10.1021/Jp001252P |
0.318 |
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| 2000 |
Santos HFD, Duarte HA, Sinisterra RD, Mattos SVDM, Oliveira LFCD, Almeida WBD. Quantum-mechanical study of the interaction of α-cyclodextrin with methyl mercury chloride Chemical Physics Letters. 319: 569-575. DOI: 10.1016/S0009-2614(00)00087-7 |
0.305 |
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| 1999 |
Paula FCSd, Carvalho S, Duarte HA, Paniago EB, Mangrich AS, Pereira-Maia EC. A physicochemical study of the tetracycline coordination to oxovanadium(IV). Journal of Inorganic Biochemistry. 76: 221-230. PMID 10605838 DOI: 10.1016/S0162-0134(99)00130-0 |
0.324 |
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| 1999 |
Duarte HA, Carvalho S, Paniago EB, Simas AM. Importance of Tautomers in the Chemical Behavior of Tetracyclines Journal of Pharmaceutical Sciences. 88: 111-120. PMID 9874711 DOI: 10.1021/Js980181R |
0.343 |
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| 1999 |
Duarte HA, Salahub DR. NO adsorption on Pd clusters. A density functional study Topics in Catalysis. 9: 123-133. DOI: 10.1023/A:1019127025726 |
0.554 |
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| 1999 |
Duarte HA, Salahub DR, Haslett T, Moskovits M. Fe(N2)n (n = 1-5): Structure, bonding, and vibrations from density functional theory Inorganic Chemistry. 38: 3895-3903. DOI: 10.1021/Ic990066Z |
0.523 |
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| 1998 |
Duarte HA, Proynov E, Salahub DR. Density functional study of the NO dimer using GGA and LAP functionals Journal of Chemical Physics. 109: 26-35. DOI: 10.1063/1.476561 |
0.529 |
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| 1998 |
Duarte HA, Salahub DR. Embedded cluster model for chemisorption using density functional calculations: Oxygen adsorption on the Al(100) surface Journal of Chemical Physics. 108: 743-756. DOI: 10.1063/1.475434 |
0.536 |
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| 1998 |
Duarte HA, Paniago EB, Carvalho S, Almeida WBD. Interaction of N-hydroxyacetamide with vanadate: A density functional study Journal of Inorganic Biochemistry. 72: 71-77. DOI: 10.1016/S0162-0134(98)10066-1 |
0.397 |
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| 1997 |
Blanchet C, Duarte HA, Salahub DR. Density functional study of mononitrosyls of first-row transition-metal atoms Journal of Chemical Physics. 106: 8778-8787. DOI: 10.1063/1.473938 |
0.528 |
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| 1997 |
Duarte HA, Salahub DR. NO/Ni, NO/Ni2, and (NO)2/Ni2 interactions. A density functional study Journal of Physical Chemistry B. 101: 7464-7471. DOI: 10.1021/Jp9706801 |
0.565 |
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| Low-probability matches (unlikely to be authored by this person) |
| 2010 |
Almeida KJd, Duarte HA. Dehydrogenation of Methane by Gas-Phase Th, Th+, and Th2+: Theoretical Insights into Actinide Chemistry Organometallics. 29: 3735-3745. DOI: 10.1021/Om100156R |
0.299 |
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| 2004 |
Pinto LMA, Jesus MBd, Paula Ed, Lino ACS, Alderete JB, Duarte HA, Takahata Y. Elucidation of inclusion compounds between β-cyclodextrin/local anaesthetics structure: a theoretical and experimental study using differential scanning calorimetry and molecular mechanics Journal of Molecular Structure-Theochem. 678: 63-66. DOI: 10.1016/J.Theochem.2004.02.036 |
0.298 |
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| 2008 |
Rodrigues DDC, Nascimento AM, Duarte HA, Belchior JC. Global optimization analysis of CunAum (n + m = 38) clusters: Complementary ab initio calculations Chemical Physics. 349: 91-97. DOI: 10.1016/J.Chemphys.2008.02.069 |
0.295 |
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| 2001 |
Duarte HA. Índices de reatividade química a partir da teoria do funcional de densidade: formalismo e perspectivas QuíMica Nova. 24: 501-508. DOI: 10.1590/S0100-40422001000400011 |
0.294 |
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| 2009 |
Almeida KJd, Duarte HA. Gas-Phase Methane Activation by the Ac+−Pu+ Ions: Theoretical Insights into the Role of 5f Electrons/Orbitals in Early Actinide Chemistry Organometallics. 28: 3203-3211. DOI: 10.1021/Om801136N |
0.292 |
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| 2017 |
Mendes J, de Almeida KJ, Neto JL, Ramalho TC, Duarte HA. Theoretical spectroscopic insights of tautomers and enantiomers of penicillamine. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 184: 308-317. PMID 28525866 DOI: 10.1016/J.Saa.2017.05.025 |
0.287 |
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| 2012 |
Oliveira DMd, Mussel WdN, Duarte LP, Silva GDdF, Duarte HA, Gomes ECdL, Guimarães L, Filho SAV. Combined experimental powder X-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin QuíMica Nova. 35: 1916-1921. DOI: 10.1590/S0100-40422012001000005 |
0.285 |
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| 2009 |
Oliveira DMd, Silva GDdF, Duarte LP, Filho SAV, Guimarães L, Duarte HA, Souza Ed. Conformational study of 3β,16β-dihydroxyfriedelane by NMR and ab initio calculations Structural Chemistry. 20: 1005-1011. DOI: 10.1007/S11224-009-9503-3 |
0.283 |
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| 2016 |
Dias GG, Pinho PVB, Duarte HA, Resende JM, Rosa ABB, Correa JR, Neto BAD, Júnior ENdS. Fluorescent oxazoles from quinones for bioimaging applications Rsc Advances. 6: 76056-76063. DOI: 10.1039/C6Ra14701A |
0.275 |
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| 2017 |
de Souza CM, Silva RC, Fernandes PO, de Souza Filho JD, Duarte HA, Araujo MH, de Simone CA, de Castro SL, Menna-Barreto RFS, Demicheli CP, da Silva Júnior EN. Cyclometalated ruthenium complexes from naturally occurring quinones: studies on their photophysical features, computational details and trypanocidal activity New Journal of Chemistry. 41: 3723-3731. DOI: 10.1039/C7Nj00379J |
0.252 |
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| 2012 |
Duarte H, Canuto S. Proceedings of the 16th Brazilian symposium of theoretical chemistry International Journal of Quantum Chemistry. 112: 3131-3131. DOI: 10.1002/Qua.24261 |
0.234 |
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| 2018 |
Pereira-Maia EC, Souza IP, Nunes KJRC, Castro AA, Ramalho TC, Steffler F, Duarte HA, Pacheli A, Chagas P, Oliveira LCA. Peroxoniobium inhibits leukemia cell growth Rsc Advances. 8: 10310-10313. DOI: 10.1039/C8Ra00898A |
0.231 |
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| 2011 |
Ribeiro AA, Lima DQ, Duarte HA, Murad E, Pereira MC, Suita MTdF, Ardisson JD, Fabris JD. Structural characteristics of chalcopyrite from a Cu(Au) ore deposit in the Carajás Mineral Province, Brazil Hyperfine Interactions. 203: 47-50. DOI: 10.1007/S10751-011-0347-Z |
0.224 |
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| 2017 |
Santos FSd, Dias GG, Freitas RPd, Santos LS, Lima GFd, Duarte HA, Simone CAd, Rezende LMSL, Vianna MJX, Correa JR, Neto BAD, Júnior ENdS. Redox Center Modification of Lapachones towards the Synthesis of Nitrogen Heterocycles as Selective Fluorescent Mitochondrial Imaging Probes European Journal of Organic Chemistry. 2017: 3763-3773. DOI: 10.1002/Ejoc.201700227 |
0.223 |
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| 2007 |
de Noronha AL, Guimarães L, Duarte HA. Structural and Thermodynamic Analysis of the First Mononuclear Aqueous Aluminum Citrate Complex Using DFT Calculations. Journal of Chemical Theory and Computation. 3: 930-7. PMID 26627413 DOI: 10.1021/ct700016f |
0.217 |
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| 2021 |
Guimarães WG, de Lima GF, Duarte HA. Comparative DFT study of the oxy(hydr)oxides of iron and aluminum – structural, electronic and surface properties. Surface Science. 708: 121821. DOI: 10.1016/J.SUSC.2021.121821 |
0.209 |
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| 2017 |
Santos FSd, Dias GG, Freitas RPd, Santos LS, Lima GFd, Duarte HA, Simone CAd, Rezende LMSL, Vianna MJX, Correa JR, Neto BAD, Júnior ENdS. Front Cover: Redox Center Modification of Lapachones towards the Synthesis of Nitrogen Heterocycles as Selective Fluorescent Mitochondrial Imaging Probes (Eur. J. Org. Chem. 26/2017) European Journal of Organic Chemistry. 2017: 3738-3738. DOI: 10.1002/Ejoc.201700901 |
0.193 |
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| 2021 |
Ayodele O, Olusegun SJ, Oluwasina OO, Okoronkwo EA, Olanipekun EO, Mohallem ND, Guimarães WG, Gomes BLdM, Souza GdO, Duarte HA. Experimental and theoretical studies of the adsorption of Cu and Ni ions from wastewater by hydroxyapatite derived from eggshells Environmental Nanotechnology, Monitoring & Management. 15: 100439. DOI: 10.1016/J.ENMM.2021.100439 |
0.183 |
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| 2016 |
Soares AL, Dos Santos EC, Morales-García Á, Duarte HA, De Abreu HA. The Stability and Structural, Electronic and Topological Properties of Covellite (001) Surfaces. Chemistryselect. 1: 2730-2741. DOI: 10.1002/SLCT.201600422 |
0.173 |
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| 2019 |
Duarte HA. Ferro - um elemento químico estratégico que permeia história, economia e sociedade QuíMica Nova. 42: 1146-1153. DOI: 10.21577/0100-4042.20170443 |
0.166 |
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| 2010 |
Duarte G, Ciminelli VST, Dantas MSS, Duarte HA, Osseo-Asare K, Kubicki JD, Vasconcelos IF. As(III) sorption on iron and aluminum oxy-hydroxide and the implications for arsenic mobility Arsenic in Geosphere and Human Diseases, as 2010 - 3rd International Congress: Arsenic in the Environment. 523-524. |
0.122 |
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| 2024 |
Oluwasina OO, Adelodun AA, Oluwasina OO, Duarte HA, Olusegun SJ. Experimental and computational studies of crystal violet removal from aqueous solution using sulfonated graphene oxide. Scientific Reports. 14: 6207. PMID 38485952 DOI: 10.1038/s41598-024-54499-7 |
0.12 |
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| 2021 |
Andrade ÂL, Cardoso TD, Thomasi SS, Alvarenga ME, da Silva MAN, Magalhães EJ, Duarte HA, de Almeida KJ. A simple and efficient method for simultaneous quantification of levodopa and carbidopa based on controlled oxidation process Chemical Papers. 75: 3091-3102. DOI: 10.1007/s11696-021-01532-y |
0.082 |
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| 2018 |
Pereira-Maia EC, Souza IP, Nunes KJRC, Castro AA, Ramalho TC, Steffler F, Duarte HA, Pacheli A, Chagas P, Oliveira LCA. Peroxoniobium inhibits leukemia cell growth. Rsc Advances. 8: 10310-10313. PMID 35540472 DOI: 10.1039/c8ra00898a |
0.079 |
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| 2008 |
Xavier MH, Ribeiro LH, Duarte H, Saraça G, Souza AC. Dermatoscopy in the diagnosis of tinea nigra. Dermatology Online Journal. 14: 15. PMID 19061575 |
0.01 |
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| Hide low-probability matches. |