Curriculum Vitae

Henrique C. S. Junior

henriquecsj@ufrrj.br

ORCID: 0000-0003-1453-7274

Researcher profiles: Web of Science ResearcherID: AAT-9092-2020 | Scopus Author ID: 14047058900 | SciProfiles: 2499363

Computational chemist and Assistant Professor at the Department of Fundamental Chemistry, Federal Rural University of Rio de Janeiro (UFRRJ).

My research connects density functional theory, ab initio and multireference methods, molecular magnetism, strongly correlated and open-shell systems, excited-state dynamics, photochemistry, photophysics, machine learning, and scientific Python tooling.

Education and Appointments

  • Assistant Professor / Professor Adjunto, Department of Fundamental Chemistry, UFRRJ, 2025-present.
  • FAPERJ Postdoctoral Fellow (Nota 10), Universidade Federal Fluminense (UFF), 2025.
  • Postdoctoral Researcher, Universidade Federal do Rio Grande do Sul (UFRGS), 2022-2025.
  • PhD in Chemistry, Universidade Federal Fluminense (UFF), 2017-2021.
  • MSc in Inorganic Chemistry, Universidade Federal Rural do Rio de Janeiro (UFRRJ), 2015-2016.
  • Undergraduate degree in Chemistry / Industrial Chemistry, Universidade Federal Rural do Rio de Janeiro (UFRRJ), 2011-2014.

Research Interests

  • Computational chemistry, quantum chemistry, and electronic-structure methods.
  • Molecular magnetism, single-ion magnets, spin states, and strongly correlated systems.
  • DFT, CASSCF, multireference calculations, ab initio methods, and excited-state modeling.
  • Photochemistry, photophysics, fluorescence, ESIPT systems, and molecular materials.
  • Machine learning for chemistry, molecular datasets, and scientific programming in Python.

Publications in Journals

36 journal articles listed from the current Lattes XML snapshot.

  1. “Coordination compounds based on a phosphonic diamide-TEMPO diradical and Cu II, Nd III, Eu III and Tb III ions: synthesis, magnetic properties and application in the aerobic oxidation of allylic and benzylic alcohols” – (2026) – CrystEngComm 28: 1938-1953 – DOI: 10.1039/d5ce01150g
  2. “Diffusion-based cocrystal design: Structure, characterization, and supramolecular heterosynthons” – (2026) – Journal of Molecular Structure 1357: 145169 – DOI: 10.1016/j.molstruc.2025.145169
  3. “Self-assembled isomorphous 2D triangular networks: divergent magnetic relaxation in Co(II) and Cu(II)” – (2026) – RSC Advances 16: 2179-2189 – DOI: 10.1039/d5ra06376k
  4. “Responsive Supramolecular Sensors Based on Pillar[5]arene–BTD Complexes for Aqueous Sensing: From Static Quenching to Anion and DNA Recognition” – (2026) – ACS Omega 11: 1849-1866 – DOI: 10.1021/acsomega.5c10011
  5. “Illuminating zinc ions in solution: Selective fluorescence detection with a simple coumarin-thiosemicarbazone sensor” – (2026) – Dyes and Pigments 246: 113389 – DOI: 10.1016/j.dyepig.2025.113389
  6. “Structural and photophysical properties of a two-dimensional europium(III) coordination network with a diyne-based ligand” – (2026) – Journal of Molecular Structure 1352: 144560 – DOI: 10.1016/j.molstruc.2025.144560
  7. “QTAIM topological analyses of zinc(II), cadmium(II), and mercury(II) xanthate complexes” – (2025) – Journal of Molecular Modeling 31: 202 – DOI: 10.1007/s00894-025-06422-8
  8. “Shedding light on main-group dithiolene chemistry: electronic and geometrical perspectives of tris(dmit) complexes” – (2025) – Journal of Molecular Modeling 31: 192 – DOI: 10.1007/s00894-025-06417-5
  9. “Elucidating the electronic properties of 2,5-di(hetero)arylthiophenes bearing pyridine, thienyl, tolyl, and benzonitrile pending groups: An experimental and theoretical approach” – (2025) – Journal of Molecular Structure 1321: 139899 – DOI: 10.1016/j.molstruc.2024.139899
  10. “Dependence of photophysical properties on stereoisomers: The case of nonsymmetric 2-aryl(benz)imidazole-annulated derivatives” – (2025) – Journal of Photochemistry and Photobiology A: Chemistry 458: 115936 – DOI: 10.1016/j.jphotochem.2024.115936
  11. “Synthesis, crystal structure and magnetic properties of two 1D coordination polymers containing Co2+ and Cu2+ ions and 1,3,5-tris(4-carboxylphenyl)benzene” – (2024) – Journal of Molecular Structure 1306: 137811 – DOI: 10.1016/j.molstruc.2024.137811
  12. “Ab initio investigation of the geometrical behavior in solution and electronic structure of the anion complexes [bis(1,3-dithiole-2-thione-4,5-dithiolate)M], for M = Bi(III), Sb(III), and Zn(II)” – (2024) – Journal of Molecular Modeling 30: 258 – DOI: 10.1007/s00894-024-06052-6
  13. “Benzazole-Based ESIPT Fluorophores: Proton Transfer from the Chalcogen Perspective. A Combined Theoretical and Experimental Study” – (2024) – Journal of Fluorescence 35: 2147-2166 – DOI: 10.1007/s10895-024-03595-y
  14. “Multiple fluorescence within a single ESIPT system: Orchestrating the emission of Lophine-Benzothiazole dyads via excitation wavelength and solvent” – (2024) – Journal of Molecular Liquids 398: 124231 – DOI: 10.1016/j.molliq.2024.124231
  15. “Synthesis and Photophysical Evaluation of Dialkynyl‐N‐(het)arylpyrroles: Promising Key Compounds in Fluorescence Chemistry” – (2024) – Asian Journal of Organic Chemistry 13: e202300655 – DOI: 10.1002/ajoc.202300655
  16. “Photoluminescent and Magnetic Properties of Mononuclear Lanthanide-Based Compounds Containing the Zwitterionic Form of 4-Picolinic Acid as a Ligand” – (2024) – Journal of the Brazilian Chemical Society 35: e-20230160 – DOI: 10.21577/0103-5053.20230160
  17. “Experimental and theoretical insights on the photophysical properties of ester-substituted indolizines” – (2023) – Journal of Molecular Structure 1295: 136726 – DOI: 10.1016/j.molstruc.2023.136726
  18. “Rapid and Accurate Prediction of the Axial Magnetic Anisotropy in Cobalt(II) Complexes Using a Machine-Learning Approach” – (2023) – Inorganic Chemistry 62: 14838-14842 – DOI: 10.1021/acs.inorgchem.3c02569
  19. “Organosulfur and Organoselenium Functionalized Benzimidazo[1,2-a]quinolines: From Experimental and Theoretical Photophysics to All-Solution-Processed OLEDs” – (2023) – Journal of Fluorescence 34: 1427-1439 – DOI: 10.1007/s10895-023-03358-1
  20. “Tweaking the conjugation effects on a pair of new triazene compounds by targeted deprotonation: a spectroscopic and theoretical overview” – (2023) – Journal of Molecular Modeling 29: 298 – DOI: 10.1007/s00894-023-05685-3
  21. “Thiazolidine-Based Fluorescent Chiral Ionic Liquids for Trace Copper(II) Ion Sensing” – (2023) – Compounds 3: 430-446 – DOI: 10.3390/compounds3030032
  22. “Imidazole-based optical sensors as a platform for bisulfite sensing and BSA/HSA interaction study. An experimental and theoretical investigation” – (2023) – Journal of Molecular Liquids 387: 122666 – DOI: 10.1016/j.molliq.2023.122666
  23. “ESIPT-based benzazole-pyromellitic diimide derivatives. A thermal, electrochemical, and photochemical investigation” – (2023) – Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 288: 122050 – DOI: 10.1016/j.saa.2022.122050
  24. “Fast and efficient one-pot ultrasound-mediated synthesis of solid state (full color tunable) fluorescent indolizine derivatives” – (2023) – Dyes and Pigments 216: 111332 – DOI: 10.1016/j.dyepig.2023.111332
  25. “Carbon dioxide uptake by [Cu(bpca)]+: synthesis, crystal structure, and magnetic properties of {[Na(H2O)2][Cu2(bpca)2(CO3)(HCO3)]}n [Hbpca = bis(2-pyridylcarbonyl)amide]” – (2023) – New Journal of Chemistry 47: 1066-1075 – DOI: 10.1039/D2NJ05268G
  26. “Pyridine-Based Small-Molecule Fluorescent Probes as Optical Sensors for Benzene and Gasoline Adulteration” – (2023) – Photochem 3: 109-126 – DOI: 10.3390/photochem3010008
  27. “Near-Infrared-Emitting Meso-Substituted Heptamethine Cyanine Dyes: From the Synthesis and Photophysics to Their Use in Bioimaging” – (2023) – Chemosensors 11: 47 – DOI: 10.3390/chemosensors11010047
  28. “Homobinuclear compounds based on a chiral oxazolidine ligand: From solid state study to aqueous solution dynamics” – (2021) – Inorganica Chimica Acta 529: 120664 – DOI: 10.1016/j.ica.2021.120664
  29. “Field-induced single-ion magnets exhibiting tri-axial anisotropy in a 1D Co(II) coordination polymer with a rigid ligand 4,4′-(buta-1,3-diyne-1,4-diyl)dibenzoate” – (2021) – Dalton Transactions 1: 1 – DOI: 10.1039/d1dt01961a
  30. “An experimental and theoretical study of the electronic spectra of tetraethylammonium [tris(1,3-dithiole-2-thione-4,5-dithiolato)M] and tetraethylammonium [tris(1,3-dithiole-2-one-4,5-dithiolato)M], for M = Sn(IV) and Sb(V)” – (2021) – Journal of Molecular Structure 1223: 129219 – DOI: 10.1016/j.molstruc.2020.129219
  31. “New insights on the ESIPT process based on solid-state data and state-of-the-art computational methods” – (2021) – Physical Chemistry Chemical Physics 23: 1146-1155 – DOI: 10.1039/d0cp05502f
  32. “Spin-frustration with two quasi-degenerated spin states of a copper(II) heptanuclear complex obtained from an amino acid ligand” – (2020) – Dalton Transactions 49: 16359-16367 – DOI: 10.1039/c9dt04501e
  33. “Coordination polymers containing a pyrazole-based ligand and 4,4′-bipyridine as a spacer: enhancing the family of nonzero-dimensional compounds featuring single-ion magnetic behavior” – (2020) – Inorganic Chemistry Communications 1: 108201 – DOI: 10.1016/j.inoche.2020.108201
  34. “Mononuclear coordination compounds containing a pyrazole-based ligand: Syntheses, magnetism and acetylcholinesterase inhibition assays” – (2019) – Journal of Molecular Structure 1204: 127564 – DOI: 10.1016/j.molstruc.2019.127564
  35. “Synthesis, crystal structure, magnetic properties and DFT calculations of a mononuclear copper(II) complex: Relevance of halogen bonding for magnetic interaction” – (2018) – Inorganica Chimica Acta 482: 395-401 – DOI: 10.1016/j.ica.2018.06.033
  36. “New step-by-step hexanuclear copper(II) compound: Synthesis, crystal structure and magnetic properties” – (2017) – Inorganic Chemistry Communications 86: 62-65 – DOI: 10.1016/j.inoche.2017.09.001

Peer Review Activity

ORCID public peer-review record: 68 public review records. Article/manuscript details are intentionally not listed.

Reviewer venues include:

  • Molecular Systems Design & Engineering
  • RSC Advances
  • Physical Chemistry Chemical Physics
  • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
  • ACS Omega
  • Journal of Materials Chemistry C
  • CrystEngComm
  • Journal of Molecular Structure
  • Molecular Physics
  • Photochemistry and Photobiology
  • The Journal of Physical Chemistry A
  • Chemical Physics Letters
  • Journal of Molecular Liquids
  • New Journal of Chemistry
  • Optical Materials
  • The Journal of Physical Chemistry Letters

Supervision and Co-supervision

  • 2025 – Master's thesis: Heloisa Naomy Silva Menezes, Estudo ab initio da estrutura eletrônica de complexos bis e tris coordenados do ligante DMIT.
  • 2023 – Undergraduate thesis: José Renato Duarte Fajardo, Preparando as Fundações para Descoberta de Fármacos via Machine Learning: Construindo um Conjunto de Dados Enriquecido com GFN2-xTB e Descritores Moleculares.
  • 2023 – Undergraduate thesis: Heloisa Naomy Silva Menezes, Estudo ab initio da estrutura eletrônica de complexos com ligante 1,2-ditiolato.
  • 2023 – Master's thesis: Amanda Gaddi Gasparoni, Síntese e Caracterização de Nanopartículas de Pentóxido de Nióbio Utilizando Colágeno como Agente Estruturante.
  • 2022 – Master's thesis: Uhil Robson do Nascimento Antunes, Análise teórica e experimental da fotofísica de triazenos.

Scientific Event Organization

  • 2026 – XII Virtual Winter School on Computational Chemistry.
  • 2025 – XI Virtual Winter School on Computational Chemistry.
  • 2024 – X Virtual Winter School on Computational Chemistry.
  • 2023 – IX Virtual Winter School on Computational Chemistry.
  • 2022 – VIII Virtual Winter School on Computational Chemistry.
  • 2021 – II Workshop on Computational Chemistry as Strategical Tool for the Development of Functional Materials.

Selected Research Projects

  • 2023-present – Desenvolvimento de sensores fotônicos ressonantes: detecção avançada em aplicações multidisciplinares.
  • 2022-present – Triagem iterativa de novos fluoróforos orgânicos baseados em evolução molecular e Density Functional Theory.
  • 2022-present – Nano e Microeletrônica para tecnologias habilitadoras NAMITEC.
  • 2022-present – Grupo de Pesquisa em Cristalografia Estrutural.
  • 2021-present – Grupo de Pesquisa em Fotoquímica Orgânica Aplicada.
  • 2019-present – Uso de Machine Learning em cálculos teóricos de componentes anisotrópicas em compostos magnéticos moleculares.
  • 2018-present – Grupo de Pesquisa em Theranostics – compostos de coordenação ou organometálicos para diagnóstico, prognóstico ou terapia.

Software

  • 2021 – UFF1: 1.0.1-3: The UFF1 database is a comprehensive collection of geometric and electronic properties of DFT and CASSCF CoII single-ion magnets. It was created as part of our research into the prediction of magnetic anisotropy values using machine learning techniques.
  • 2018 – VEDA2xlsx: Converte os complexos outputs de modos vibracionais do software VEDA4 para uma conveniente planilha do Excel pronta para publicação.

Awards and Recognitions

  • 2024 – Publicação de capa no Journal of the Brazilian Chemical Society Vol 35 Issue 4, Sociedade Brasileira de Química.
  • 2023 – Publicação de capa na New Journal of Chemistry – New J. Chem., 2023, 47, 1066-1075, Royal Society of Chemistry.
  • 2023 – Outstanding Reviewer for Molecular Systems Design & Engineering Journal, Royal Society of Chemistry.
  • 2021 – Publicação de capa na Dalton Transactions Vol 50 Issue 42, Royal Society of Chemistry.
  • 2017 – Cadeira de palestrante no Winter School on Computational Chemistry 2018, Winter School on Computational Chemistry.

Last updated on 5 June 2026 from the Lattes XML snapshot declared 24/03/2026 20:56:23.