Designing hexaphyrins for high-potential NLO switches: the synergy of core-modifications and meso-substitutionsElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d3cp01240a

Authors: Desmedt, Eline, Smets, David, Woller, Tatiana, Alonso, Mercedes, De Vleeschouwer, Freija

Source: Physical chemistry chemical physics. 25(26):17128-17142

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100186858972.0x000001&indx=1&recIds=ETOCvdc_100186858972.0x000001

Heteroaryl sulfonamide synthesis: scope and limitationsElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d2ob00345g

Authors: Iakovenko, Roman O., Chrenko, Daniel, Kristek, Jozef, Desmedt, Eline, Zálešák, František, De Vleeschouwer, Freija, Pospíšil, Jiří

Source: Organic & biomolecular chemistry. 20(15):3154-3159

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100146701274.0x000001&indx=1&recIds=ETOCvdc_100146701274.0x000001

Deciphering nonlinear optical properties in functionalized hexaphyrins via explainable machine learning.

Authors: Desmedt, Eline, Jacobs, Michiel, Alonso, Mercedes, De Vleeschouwer, Freija

Source: Physical Chemistry Chemical Physics (PCCP); 1/21/2025, Vol. 27 Issue 3, p1256-1273, 18p

Diferulate: A highly effective electron donor

Authors: Vacek, Jan, Zatloukalová, Martina, Vrba, Jiří, De Vleeschouwer, Freija, De Proft, Frank, Obluková, Michaela, Sokolová, Romana, Pospíšil, Jiří

Source: In Journal of Electroanalytical Chemistry 15 July 2020 869

Breaking Down the Building Blocks: Quantum Chemical Analysis of Diels–Alder Reactions for Future Self-Healing and Recyclable Polymer Networks

Authors: Vermeersch, Lise, Verhelle, Robrecht, Van den Brande, Niko, De Vleeschouwer, Freija

Source: Macromolecules; January 2025, Vol. 58 Issue: 1 p32-44, 13p

Aromaticity in the Spectroscopic Spotlight of Hexaphyrins.

Authors: Desmedt, Eline¹, Casademont‐Reig, Irene¹, Monreal‐Corona, Roger^1,2, De Vleeschouwer, Freija¹, Freija.De.Vleeschouwer@vub.be, Alonso, Mercedes¹, Mercedes.Alonso.Giner@vub.be

Source: Chemistry - A European Journal; 9/16/2024, Vol. 30 Issue 52, p1-14, 14p

Acceleration of Inverse Molecular Design by Using Predictive Techniques

Authors: Teunissen, Jos L., De Proft, Frank, De Vleeschouwer, Freija

Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 59(6):2587-2599

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632682742&indx=1&recIds=ETOCRN632682742

Preparation of 4′‐Spirocyclobutyl Nucleoside Analogues as Novel and Versatile Adenosine Scaffolds

Authors: Verhoeven, Jonas, De Vleeschouwer, Freija, Kong, Hanchu, Van Hecke, Kristof, Pande, Vineet, Sun, Weimei, Vos, Ann, Wu, Tongfei, Meerpoel, Lieven, Thuring, Jan Willem, Verniest, Guido

Source: Chemistry. 25(67):15419-15423

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100094138792.0x000001&indx=1&recIds=ETOCvdc_100094138792.0x000001

A DFT approach to discriminate the antagonist and partial agonist activity of ligands binding to the NMDA receptor

Authors: Haslak, Zeynep Pinar, Bozkurt, Esra, Dutagaci, Bercem, De Proft, Frank, Aviyente, Viktorya, De Vleeschouwer, Freija

Source: Molecular physics. 116(3):323-337

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100063160243.0x000001&indx=1&recIds=ETOCvdc_100063160243.0x000001

Tuning the HOMO—LUMO Energy Gap of Small Diamondoids Using Inverse Molecular Design

Authors: Teunissen, Jos L., De Proft, Frank, De Vleeschouwer, Freija

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 13(3):1351-1365

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632707414&indx=1&recIds=ETOCRN632707414

Application of Inverse Design Approaches to the Discovery of Nonlinear Optical Switches.

Authors: Desmedt, Eline, Serrano Gimenez, Léa, De Vleeschouwer, Freija, Alonso, Mercedes

Source: Molecules; Nov2023, Vol. 28 Issue 21, p7371, 21p

Subject Terms: MOLECULAR switches, DATABASES, FUNCTIONAL groups, NANOELECTRONICS, OPTICAL switching, OPTICAL switches, PHOTONICS

Conceptual density functional theory based intrinsic radical stabilities: Application to substituted silylenes and p-benzynes

Authors: De Vleeschouwer, Freija, De Proft, Frank, Geerlings, Paul

Source: In Journal of Molecular Structure: THEOCHEM 2010 943(1):94-102

Unravelling the Mechanism and Governing Factors in Lewis Acid and Non-Covalent Diels–Alder Catalysis: Different Perspectives.

Authors: Vermeersch, Lise, De Proft, Frank, Faulkner, Vicky, De Vleeschouwer, Freija

Source: International Journal of Molecular Sciences; Mar2023, Vol. 24 Issue 5, p4938, 25p

Subject Terms: LEWIS acids, CATALYSIS, ORBITAL interaction, ELECTROSTATIC interaction, ACTIVATION energy, TRANSITION state theory (Chemistry)

The Halogen Bond in Weakly Bonded Complexes and the Consequences for Aromaticity and Spin-Orbit Coupling.

Authors: Cunha, Ana V., Havenith, Remco W. A., van Gog, Jari, De Vleeschouwer, Freija, De Proft, Frank, Herrebout, Wouter

Source: Molecules; Jan2023, Vol. 28 Issue 2, p772, 14p

Subject Terms: SPIN-orbit interactions, AROMATICITY, HALOGENS

Radical Electrophilicities in Solvent

Authors: De Vleeschouwer, Freija, Geerlings, Paul, De Proft, Frank

Source: Theoretical Chemistry in Belgium : A Topical Collection from Theoretical Chemistry Accounts. 2014, p111-123.

Regioselectivity of Radical Additions to Substituted Alkenes: Insight from Conceptual Density Functional Theory.

Authors: De Vleeschouwer, Freija, Jaque, Pablo, Geerlings, Paul

Source: Journal of Organic Chemistry; August 6 2010, Vol. 75 Issue 15, p4964-4974, 11p

Hydrogen-Bond-Assisted Diels–Alder Kinetics or Self-Healing in Reversible Polymer Networks? A Combined Experimental and Theoretical Study.

Authors: Mangialetto, Jessica, Gorissen, Kiano, Vermeersch, Lise, Van Mele, Bruno, Van den Brande, Niko, De Vleeschouwer, Freija

Source: Molecules; Mar2022, Vol. 27 Issue 6, p1961, 18p

Subject Terms: SELF-healing materials, POLYMER networks, POLYPROPYLENE oxide, HYDROGEN bonding, CATALYSIS, SUSTAINABLE design, DNA adducts, ETHYLENE glycol

Can the Philicity of Radicals Be Influenced by Oriented External Electric Fields?

Authors: Van Lommel, Ruben, Verschueren, Rik H., De Borggraeve, Wim M., De Vleeschouwer, Freija, Stuyver, Thijs

Source: Organic Letters; 1/14/2022, Vol. 24 Issue 1, p1-5, 5p

Cover Feature: Aromaticity in the Spectroscopic Spotlight of Hexaphyrins (Chem. Eur. J. 52/2024).

Authors: Desmedt, Eline¹, Casademont‐Reig, Irene¹, Monreal‐Corona, Roger^1,2, De Vleeschouwer, Freija¹, Freija.De.Vleeschouwer@vub.be, Alonso, Mercedes¹, Mercedes.Alonso.Giner@vub.be

Source: Chemistry - A European Journal; 9/16/2024, Vol. 30 Issue 52, p1-1, 1p

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