Curriculum Vitae

   January 23, 2022

Henrique C. S. Junior

henriquecsj@ufrrj.br

Computational chemist from Rio de Janeiro with expertise in Density Functional Theory and CASSCF. Currently working as assistant professor at UFRRJ.

I am a computational chemist from Rio de Janeiro with expertise in Density Functional Theory and CASSCF. Most of my work is related to molecular magnetism and open-shell quantum chemistry. Now I’m transitioning to also work with ab initio photoluminescence. I do some Python.

  • Post Doctorate: Universidade Federal do Rio Grande do Sul (UFRGS) 2022-Present
  • Doctorate in Chemistry: Universidade Federal Fluminense (UFF) 2017-2021
  • Masters in Chemistry: Universidade federal Rural do Rio de Janeiro (UFRRJ) 2015-2016
  • Graduation in Industrial Chemistry: Universidade federal Rural do Rio de Janeiro (UFRRJ) 2011-2014

Publications in journals and periodics

  1. “Dependence of photophysical properties on stereoisomers: The case of nonsymmetric 2-aryl(benz)imidazole-annulated derivatives” – (2025) – J Photochem Photobiol A: Chem 458:115936: DOI: 10.1016/j.jphotochem.2024.115936
  2. “Elucidating the electronic properties of 2,5-di(hetero)arylthiophenes bearing pyridine, thienyl, tolyl, and benzonitrile pending groups: An experimental and theoretical approach” – (2025) – J Mol Struct 1321:139899: DOI: 10.1016/j.molstruc.2024.139899
  3. “Photoluminescent and Magnetic Properties of Mononuclear Lanthanide-Based Compounds Containing the Zwitterionic Form of 4-Picolinic Acid as a Ligand” – (2024) – J Braz Chem Soc 35:1–15: DOI: 10.21577/0103-5053.20230160
  4. “Multiple fluorescence within a single ESIPT system: Orchestrating the emission of Lophine-Benzothiazole dyads via excitation wavelength and solvent” – (2024) – J Mol Liquids 398:124231: DOI: 10.1016/j.molliq.2024.124231
  5. “Organosulfur and Organoselenium Functionalized Benzimidazo[1,2-a]quinolines: From Experimental and Theoretical Photophysics to All-Solution-Processed OLEDs” – (2024) – J Fluoresc 34:1427–1439: DOI: 10.1007/s10895-023-03358-1
  6. “Synthesis, crystal structure and magnetic properties of two 1D coordination polymers containing Co(II) and Cu(II) ions and 1,3,5-tris(4-carboxylphenyl)benzene” – (2024) – J Mol Struct 137811: DOI: 10.1016/j.molstruc.2024.137811
  7. “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) – J Mol Model 30:258: DOI: 10.1007/s00894-024-06052-6
  8. “Synthesis and Photophysical Evaluation of Dialkynyl-N-(het)arylpyrroles: A Promising Key Compounds in Fluorescence Chemistry” – (2024) – Asian J Org Chem e202300655: DOI: 10.1002/ajoc.202300655
  9. “Benzazole-Based ESIPT Fluorophores: Proton Transfer from the Chalcogen Perspective. A Combined Theoretical and Experimental Study” – (2024) – J Fluoresc: DOI: 10.1007/s10895-024-03595-y
  10. “Experimental and theoretical insights on the photophysical properties of ester-substituted indolizines” – (2024) – J Mol Struct 1295:136726: DOI: 10.1016/j.molstruc.2023.136726
  11. “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 J Chem 47:1066–1075: DOI: 10.1039/D2NJ05268G
  12. ⭐”Tweaking the conjugation effects on a pair of new triazene compounds by targeted deprotonation: a spectroscopic and theoretical overview” – (2023) – J Mol Model 29:298: DOI: 10.1007/s00894-023-05685-3
  13. “ESIPT-based benzazole-pyromellitic diimide derivatives. A thermal, electrochemical, and photochemical investigation” – (2023) – Spectrochim Acta Part A: Mol Biomol Spectrosc 288:122050: DOI: 10.1016/j.saa.2022.122050
  14. “Thiazolidine-Based Fluorescent Chiral Ionic Liquids for Trace Copper(II) Ion Sensing” – (2023) – Compounds 3:430–446: DOI: 10.3390/compounds3030032
  15. “Pyridine-Based Small-Molecule Fluorescent Probes as Optical Sensors for Benzene and Gasoline Adulteration” – (2023) – Photochem 3:109–126: DOI: 10.3390/photochem3010008
  16. “Imidazole-based optical sensors as a platform for bisulfite sensing and BSA/HSA interaction study. An experimental and theoretical investigation” – (2023) – J Mol Liquids 387:122666: DOI: 10.1016/j.molliq.2023.122666
  17. “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
  18. ⭐”Rapid and Accurate Prediction of the Axial Magnetic Anisotropy in Cobalt(II) Complexes Using a Machine-Learning Approach” – (2023) – Inorg Chem 62:14838–14842: DOI: 10.1021/acs.inorgchem.3c02569
  19. “Fast and efficient one-pot ultrasound-mediated synthesis of solid state (full color tunable) fluorescent indolizine derivatives” – (2023) – Dyes Pigments 111332: DOI: 10.1016/j.dyepig.2023.111332
  20. “Homobinuclear compounds based on a chiral oxazolidine ligand: From solid state study to aqueous solution dynamics” – (2022) – Inorg Chim Acta 529:120664: DOI: 10.1016/j.ica.2021.120664
  21. “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) – J Mol Struct 1223:129219: DOI: 10.1016/j.molstruc.2020.129219
  22. “New insights on the ESIPT process based on solid-state data and state-of-the-art computational methods” – (2021) – Phys Chem Chem Phys 23:1146–1155: DOI: 10.1039/D0CP05502F
  23. “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 Trans 50:15003–15014: DOI: 10.1039/D1DT01961A
  24. “Mononuclear coordination compounds containing a pyrazole-based ligand: Syntheses, magnetism and acetylcholinesterase inhibition assays” – (2020) – J Mol Struct 1205:127564: DOI: 10.1016/j.molstruc.2019.127564
  25. “Spin-frustration with two quasi-degenerated spin states of a copper(ii) heptanuclear complex obtained from an amino acid ligand” – (2020) – Dalton Trans 49:16359–16367: DOI: 10.1039/c9dt04501e
  26. “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) – Inorg Chem Commun 121:108201: DOI: 10.1016/j.inoche.2020.108201
  27. “Synthesis, crystal structure, magnetic properties and DFT calculations of a mononuclear copper(II) complex: Relevance of halogen bonding for magnetic interaction” – (2018) – Inorg Chim Acta 482:395–401: DOI: 10.1016/j.ica.2018.06.033
  28. “New step-by-step hexanuclear copper(II) compound: Synthesis, crystal structure and magnetic properties” – (2017) – Inorg Chem Commun 86:62–65: DOI: 10.1016/j.inoche.2017.09.001

Journal/periodic reviewer

  • 2021 – Inorganic Chemistry Communications
  • 2022 – Journal of Photochemistry & Photobiology, A
  • 2022 – New Journal of Chemistry
  • 2022 – Molecular Physics

Supervisor/Co-supervisor

  • Jênifer Miritz Müller. Estudo mecânico-quântico da glucosamina. 2020. Trabalho de Conclusão de Curso. (Graduation in Chemical Engineering) – Universidade Luterana do Brasil.
  • Uhil Robson do Nascimento Antunes. Análise teórica e experimental da fotofísica de triazenos. 2022. Dissertation (Masters in Science and Materials Engineering) – Universidade Federal do Pampa. (Co-supervisor).

Scientific event organizer

  • XI Virtual Winterschool on Computational Chemistry. 2025. (Seminar).
  • X Virtual Winterschool on Computational Chemistry. 2024. (Seminar).
  • IX Virtual Winterschool on Computational Chemistry. 2023. (Seminar).
  • VIII Virtual Winterschool on Computational Chemistry. 2022. (Seminar).
  • II Workshop on Computational Chemistry as Strategical Tool for the Development of Functional Materials. 2021. (Congress).

Participation in scientific events

  1. 46ª Reunião Anual da SBQ. Water-induced reversible structural changes in magnetic and optical properties of a Co(II)-based complex. 2023. (Congresso).
  2. IX Virtual Winter School on Computational Chemistry. Ab Initio Molecular Dynamics study on the solvation process of the [NBu4][M(dmit)2], M = Bi(III) e Sb(III), complexes. 2023. (Congresso).
  3. XI Encontro Anual dos Alunos do Programa de Pós-Graduação em Química.Estudo Ab Initio do Espectro UV-Vis do Complexo [Zn(dmit)2]2-. 2023. (Encontro).
  4. XXII Simpósio Brasileiro de Química Teórica.QTAIM topological analyses of zinc(II), cadmium(II), and mercury(II) xanthate complexes. 2023. (Simpósio).
  5. XXII Simpósio Brasileiro de Química Teórica.Estudo teórico do impacto da dimerização do complexo [Bi(dmit)2]- sobre o espectro Ultravioleta-Visível em solução de acetonitrila.. 2023. (Simpósio).
  6. 35º Congresso Latinoamericano de Química e 61º Congresso Brasileiro de Química. Avaliação dos estados excitados de quatro complexos do ligante dmit por cálculos ab initio. 2022. (Congresso).
  7. Seminário PIBIC 2022.Estudo ab initio da estrutura eletrônica de complexos com ligante 1,2-ditiolato. 2022. (Seminário).
  8. XXXII Seminário de Iniciação Científica e Prêmio UFF Vasconcellos Torres de Ciência e Tecnologia.Estudo DFT e ab initio da estrutura eletrônica de complexos contendo ligantes 1,2-ditiolato. 2022. (Seminário).
  9. 60º Congresso Brasileiro de Química. Estudo da interação da glucosamina com o ácido acético e íon acetato. 2021. (Congresso).
  10. XXI Brazilian Symposium on Theoretical Chemistry.Estudo ab initio da estrutura eletrônica de complexos com ligante 1,2-ditiolato. 2021. (Simpósio).
  11. XXXI Seminário de Iniciação Científica e Prêmio UFF Vasconcellos Torres de Ciência e Tecnologia.Síntese e investigação das propriedades magnéticas e emissivas de compostos de coordenação contendo ligantes quirais de 1,3-oxazolidinas. 2021. (Seminário).
  12. XXXI Seminário de Iniciação Científica e Prêmio UFF Vasconcellos Torres de Ciência e Tecnologia.Estudo das propriedades magnéticas de complexos mononucleares de Co(II) através de cálculos ab initio. 2021. (Seminário).
  13. 43º Reunião Anual Virtual da SBQ. Compostos binucleares de CuII e CoII contendo um ligante quiral: síntese, caracterização espectroscópica, estruturas cristalinas e cálculos teóricos. 2020. (Congresso).
  14. Colégio Betel: Projeto, COMPARTILHANDO O SABER.Como os cientistas usam a Linguagem Python para Desvendar o Átomo?. 2020. (Simpósio).
  15. I Encontro de Usuários do LDRX-UFF.Aplicação de estruturas obtidas por DRX em cálculos teóricos multirreferenciais. 2019. (Encontro).
  16. VIII Encontro Anual dos Alunos do Programa de Pós-Graduação em Química.Complexos 1,2,4-triazólicos de Cu(II) e Co(II): síntese, caracterização estrutural e propriedades magnéticas. 2019. (Encontro).
  17. VIII Encontro Anual dos Alunos do Programa de Pós-Graduação em Química.Estudo ab initio da anisotropia magnética em compostos mononucleares. 2019. (Encontro).
  18. XVIII Brazilian Materials Research Society Meeting. 1,2,4-Triazole Carboxylic Ligand as a Building Block for Coordination Compounds of Copper(II) and Cobalt(II). 2019. (Congresso).
  19. 11th Congress on Electronic Structure: Principles and Applications. Electronic analysis of DMIT and DMIO complexes of Sn(IV) and Sb(V). 2018. (Congresso).
  20. 16th International Conference on Molecule-based Magnets. Accurate Magnetic Anisotropy Calculation with Fractional Occupation Number Weighted Electron Density (FOD) as a Tool. 2018. (Congresso).
  21. 41ª Reunião Anual da SBQ.Síntese, estrutura cristalina e caracterização vibracional de um ligante pirazólico funcionalizado e um novo complexo de CoII. 2018. (Encontro).
  22. 41ª Reunião Anual da SBQ.Síntese, caracterização vibracional e estruturas cristalinas de dois novos polímeros de coordenação contendo um ligante pirazólico. 2018. (Encontro).
  23. III WinterSchool on Computational Chemistry.Magnetic properties of a mononuclear copper(II) complex. 2017. (Encontro).
  24. IV Reunião Anual de Iniciação Científica. Síntese e caracterização de dois complexos isoestruturais (M = Cu(II) ou Co(II)) contendo um ligante pirazólico e 4,4?-bipy. 2016. (Congresso).
  25. SBQ Rio – XV Encontro Regional.Síntese e caracterização de dois complexos isoestruturais (M = Cu(II) ou Co(II)) contendo um ligante pirazólico e 4,4?-bipy. 2016. (Encontro).
  26. SBQ Rio – XV Encontro Regional.Dois novos polímeros de coordenação construídos a partir de um ligante pirazólico substituído e íons cobre(II). 2016. (Encontro).
  27. 5th Latin American Symposium on Coordination and Organometallic Chemistry.1D and 2D Coordination Polymers Built Up with a Versatile Pyrazole-Based Ligand as a Spacer. 2015. (Simpósio).

Non-scientific publications

  • Book – Contos Medonhos. Rio de Janeiro: Ed. Multifoco, 2012 (Literatura).