S. R. Tavares

发表

Simulation of the chemical interactions of luminescent lanthanide complexes series [Ln(cin)3(H2O)3]·Hcin and [Ln2(cin)6(bpy)2] using DFT calculations

W. Quirino, L. F. Marques, F. C. Machado, 2016 .

DFT study of the intercalation of layered double hydroxides and layered hydroxide salts with dodecylsulfate and dodecylbenzene sulfonate: Exfoliation and hydration properties

F. Wypych, S. R. Tavares, A. A. Leitão, 2017 .

Computational exploration of the anion exchange on the basal surface of layered double hydroxides by molecular dynamics

S. R. Tavares, A. A. Leitão, Juliana F. S. Haddad, 2020 .

Van der Waals interactions and the properties of graphite and 2H-, 3R- and 1T-MoS2: A comparative study

R. Capaz, S. R. Tavares, A. A. Leitão, 2018, Computational Materials Science.

Computational Studies of MoS2 Nanotubes for Hydrodesulfurization

S. Chiaro, S. R. Tavares, A. A. Leitão, 2022, ACS Applied Nano Materials.

Polymer Infiltration into Metal-Organic Frameworks in Mixed-Matrix Membranes Detected in Situ by NMR.

Seth M. Cohen, K. Schmidt-Rohr, G. Maurin, 2019, Journal of the American Chemical Society.

Tuning Cellular Biological Functions Through the Controlled Release of NO from a Porous Ti‐MOF

C. Serre, F. Antunes, M. Pinto, 2020, Angewandte Chemie.

Tuning Cellular Biological Functions Through the Controlled Release of NO from a Porous Ti-MOF.

C. Serre, F. Antunes, M. Pinto, 2020, Angewandte Chemie.

Covalent and Selective Grafting of Polyethylene Glycol Brushes at the Surface of ZIF-8 for the Processing of Membranes for Pervaporation

C. Serre, D. Roizard, G. Maurin, 2019, ACS Sustainable Chemistry & Engineering.

Enhanced Polymer Crystallinity in Mixed-Matrix Membranes Induced by Metal-Organic Framework Nanosheets for Efficient CO2 Capture.

Dan Zhao, C. Doherty, M. Hill, 2018, ACS applied materials & interfaces.

Insights into the Enhancement of MOF/Polymer Adhesion in Mixed-Matrix Membranes via Polymer Functionalization.

V. Kale, M. Eddaoudi, O. Shekhah, 2021, ACS applied materials & interfaces.

A theoretical study of a homologous series of zinc n-alkanoates (2 ≤ n C ≤ 8): Structural analysis, evaluation of their interactions and monofilm formation

F. Wypych, S. R. Tavares, A. A. Leitão, 2015 .

Highly Selective Removal of Perfluorinated Contaminants by Adsorption on All‐Silica Zeolite Beta

S. Mullens, D. D. De Vos, G. Mali, 2020, Angewandte Chemie.

Theoretical study of the anion exchange properties and the thermal decomposition of Zn5(OH)8(NO3)22H2O and Zn5(OH)8(NO3)22NH3

F. Wypych, S. R. Tavares, A. A. Leitão, 2015 .

F. Wypych, S. R. Tavares, A. A. Leitão, 2014 .

Computational exploration of the structure, stability and adsorption properties of the ZIF-9 metal-organic framework

G. Maurin, N. Ramsahye, S. R. Tavares, 2017 .

Investigation on sustainable phosphate release in agriculture: Structural and thermodynamic study of stability, dehydration and anionic exchange of Mg-Al-HPO4 layered double hydroxide by DFT calculations

S. R. Tavares, A. A. Leitão, Viviane S. Vaiss, 2018, Applied Clay Science.

Novel 2D materials from exfoliation of layered hydroxide salts: A theoretical study

R. Capaz, S. R. Tavares, A. A. Leitão, 2019, Applied Surface Science.

DFT calculations for structural prediction and applications of intercalated lamellar compounds.

S. R. Tavares, A. A. Leitão, L. L. Lima, 2018, Dalton transactions.

Intercalation of indigo carmine anions into zinc hydroxide salt: A novel alternative blue pigment

F. Wypych, S. A. Maruyama, S. R. Tavares, 2016 .

Investigation of benzophenone adsolubilized into Zn3Al-LDH intercalated with dodecylsulfate by DFT calculations

F. Wypych, S. R. Tavares, A. A. Leitão, 2019, Applied Clay Science.

Fluorinated MOF platform for selective removal and sensing of SO2 from flue gas and air

Karumbaiah N. Chappanda, K. Salama, K. N. Chappanda, 2019, Nature Communications.

DFT and force-field based MD simulations of formamide intercalation in LDH and its exfoliated form

S. R. Tavares, A. A. Leitão, P. I. R. Moraes, 2021 .

Ab Initio Study of Layered Double Hydroxides Containing Iron and Its Potential Use as Fertilizer

S. R. Tavares, A. A. Leitão, Viviane S. Vaiss, 2016 .

Adsorption of an iron(III)porphyrin onto a 2:1 Zn/Al-CO3 layered double hydroxide and its use as an oxidation catalyst with different counter ions: An experimental and DFT study

F. Wypych, S. Nakagaki, S. R. Tavares, 2020 .

Computationally Assisted Assessment of the Metal‐Organic Framework/Polymer Compatibility in Composites Integrating a Rigid Polymer

M. Eddaoudi, K. Adil, G. Maurin, 2019, Advanced Theory and Simulations.

Exploration of the metal-organic framework/polymer interface in mixed matrix membranes

M. Eddaoudi, Y. Belmabkhout, O. Shekhah, 2018 .

Exfoliation of zirconium aminophosphonates: investigation into their electronic structures by ab initio calculations

S. R. Tavares, A. A. Leitão, B. N. Silva, 2020 .

Highly selective removal of perfluorinated contaminants by adsorption on all-silica zeolite Beta.

S. Mullens, D. D. De Vos, G. Mali, 2020, Angewandte Chemie.

A systematic first-principles exploration of the impact of metal doping on the electronic properties of MOF MIP-177(Ti)

G. Maurin, S. R. Tavares, A. A. Leitão, 2023, Microporous and Mesoporous Materials.

Ab initio simulations of the intercalation of iron(III) porphyrinates in Zn2Al-LDH: Structural analysis and evaluation of their basic and acid sites

F. Wypych, S. Nakagaki, S. R. Tavares, 2017 .

Computational investigation of two-dimensional LDHs and the modification of their electronic structure induced by defects

S. R. Tavares, A. A. Leitão, Inna M. Nangoi, 2020 .

Vacancy formation in MoS 2 supported on MgO: Electronic and energetic analysis

S. Chiaro, S. R. Tavares, A. A. Leitão, 2015 .

The role of Zn 2+ dopants in the acid-basic catalysis on MgO(001) surface: Ab initio simulations of the dissociative chemisorption of R-O-R′ and R-S-R′ (R, R ′ = H , CH 3 , C 2 H 5 )

S. Chiaro, R. Diniz, S. R. Tavares, 2017 .

DFT-based calculations of the adsorptions of acetic acid, triacetin, methanol and the alkoxide formation on the surfaces of zinc acetate

F. Wypych, S. R. Tavares, A. A. Leitão, 2017 .