Publications
Electronic Tuning of Macrocyclic Copper Water Oxidation Catalysts through Pyridine Substitution
João Pedro C. S. Neves, Roberto Rivelino, Vitor H. Menezes da Silva, Tiago Vinicius Alves
New J. Chem., in press (2026) - DOI: 10.1039/D6NJ02755E1
Assessing the Role of Water Monomer in the Atmospheric OH-Initiated Oxidation of Ethylene Oxide
Daniel Moura, Joel Leitão Nascimento, Tiago Vinicius Alves
ACS Earth Space Chem., 10, 1987 (2026) - DOI: 10.1021/acsearthspacechem.6c001961
Linking geometric and electronic descriptors of aromaticity in cyclic hydrogen-bonded chains: a synergetic approach using the HOMIA and Q2 descriptors
Murillo H. Queiroz, Matheus Máximo-Canadas, Nathália M.P. Rosa, Tiago Vinicius Alves, Roberto Rivelino, Itamar Borges Jr
Chem. Phys, 610 , 113309 (2026) - DOI: 10.1016/j.chemphys.2026.113309
Computational study of the CO2 hydrogenation to formic acid catalyzed by a P,P-bidentate copper(I) complex
Suelen A. Santos, Joel Leitão Nascimento, Tiago Vinícius Alves, Roberto Rivelino, Vitor H. Menezes da Silva
J. Mol. Model., 32 , 310 (2026) - DOI: 10.1007/s00894-026-06891-5
Unsaturated C6 fatty acid methyl esters as reference molecules for biodiesel: kinetics of H-atom abstraction and addition
Joel Leitão Nascimento, Antonio Fernández-Ramos, Tiago Vinicius Alves
Phys. Chem. Chem. Phys, 28 , 12411 (2026) - DOI: 10.1039/d6cp00939e
Origins of Nitrite and Nitrate Selectivity in Aqueous Electrocatalytic Ammonia Oxidation by a Mononuclear Copper Catalyst
Joel Leitão Nascimento, João Pedro C. S. Neves, Roberto Rivelino; Vitor H. Menezes da Silva, Tiago Vinicius Alves
Inorg. Chem., 65 , 11794 (2026) - DOI: 10.1021/acs.inorgchem.6c00859
Macrocyclic Copper(II) Electrocatalysts for Water Oxidation: Catalytic Mechanism and Activity of Pyridine-Embedded Complexes
João Pedro C. S. Neves, Roberto Rivelino, Tiago Vinicius Alves, Vitor H. Menezes da Silva
J. Phys. Chem. A, 130, 4930 (2026) - DOI: 10.1021/acs.jpca.6c01912
Portable SERS Detection of Dipicolinic Acid with AgAu Nanostructures
Flavia Gontijo da Silva; Shiqi Wang; Parisa Talebi; Elisabeth Lemetti; Tiago Vinicius Alves; Matti Kuula; Hanna Hakulinen; Markku Vainio; Pedro H. C. Camargo
ACS Appl. Nano Mater., 9, 675 (2026) - DOI: 10.1021/acsanm.5c04911
Exploring the Elusive Catalytic Role of Water in the OH ＋ Furan Reaction
Joel Leitão Nascimento, Daniel Moura, Edivania Santana, Vitor H. Menezes da Silva, Tiago Vinicius Alves
Comput. Theor. Chem., 1256, 115616 (2026) - DOI: 10.1016/j.comptc.2025.115616
On the Aromaticity in Cyclic H-Bonded Chains: Linking HOMIA Descriptor to Molecular Properties
Murillo H. Queiroz, Suelen A. Santos, Tiago Vinicius Alves, Roberto Rivelino
ChemistrySelect, 11, e04083 (2026) - DOI: 10.1002/slct.202504083
Photophysical pathways of 2,4-dithiothymine in microhydrated clusters: insights from theory into UVA activity
Murillo H. Queiroz, Tiago Vinicius Alves, Roberto Rivelino
Comput. Theor. Chem., 1260, 115816 (2026) - DOI: 10.1016/j.comptc.2026.115816
Pressure-dependent kinetics of the NH3 + OH reaction from cryogenic to high temperatures
Daniel Moura, Joel Leitão Nascimento, Vitor H. Menezes da Silva, Tiago Vinicius Alves
Comput. Theor. Chem., 126, 115816 (2026) - DOI: 10.1016/j.comptc.2026.115824
Surface curvature effects in neutral and protonated water clusters: insights from DFT and energy decomposition analysis
Murillo H. Queiroz, Bruno S. Sampaio, Celine Nieuwland, Célia Fonseca Guerra, Tiago Vi Alves ; Roberto Rivelino
Phys. Chem. Chem. Phys, 28, 12623 (2026) - DOI: 10.1039/d6cp00702c
Effects of sequential microhydration on thymine tautomerization
Murillo H. Queiroz, Tiago Vinicius Alves, Roberto Rivelino
J. Mol. Model., 32, 335 (2026) - DOI: 10.1007/s00894-026-06916-z
Modifying def2-TZVPP: A Minimal Diffuse Addition for Reliable ΔE Versus ρ(BCP) Relationships in H-Bonded Systems
Murillo H. Queiroz, Tiago Vinicius Alves, Diego F. S. Paschoal, Roberto Rivelino
J. Comput. Chem., 47, e70405 (2026) - DOI: 10.1002/jcc.70405