Electrophilic Aromatic Substitution Reactions: Mechanistic Landscape, Electrostatic and Electric-Field Control of Reaction Rates, and Mechanistic Crossovers
Stuyver, Thijs, Danovich, David, De Proft, Frank, Shaik, Sason
Published in Journal of the American Chemical Society (19.06.2019)
Published in Journal of the American Chemical Society (19.06.2019)
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Journal Article
A Close-up of the Effect of Iron Oxide Type on the Interfacial Interaction between Epoxy and Carbon Steel: Combined Molecular Dynamics Simulations and Quantum Mechanics
Bahlakeh, Ghasem, Ghaffari, Mehdi, Saeb, Mohammad Reza, Ramezanzadeh, Bahram, De Proft, Frank, Terryn, Herman
Published in Journal of physical chemistry. C (26.05.2016)
Published in Journal of physical chemistry. C (26.05.2016)
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Journal Article
From Dibismuthenes to Three- and Two-Coordinated Bismuthinidenes by Fine Ligand Tuning: Evidence for Aromatic BiC3N Rings through a Combined Experimental and Theoretical Study
Vránová, Iva, Alonso, Mercedes, Lo, Rabindranath, Sedlák, Robert, Jambor, Roman, Růžička, Aleš, Proft, Frank De, Hobza, Pavel, Dostál, Libor
Published in Chemistry : a European journal (16.11.2015)
Published in Chemistry : a European journal (16.11.2015)
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Journal Article
Topology Switching in [32]Heptaphyrins Controlled by Solvent, Protonation, and meso Substituents
Alonso, Mercedes, Geerlings, Paul, De Proft, Frank
Published in Chemistry : a European journal (28.01.2013)
Published in Chemistry : a European journal (28.01.2013)
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Journal Article
Viability of Möbius Topologies in [26]- and [28]Hexaphyrins
Alonso, Mercedes, Geerlings, Paul, de Proft, Frank
Published in Chemistry : a European journal (27.08.2012)
Published in Chemistry : a European journal (27.08.2012)
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Journal Article
Understanding the Woodward-Hoffmann Rules by Using Changes in Electron Density
Ayers, Paul W., Morell, Christophe, De Proft, Frank, Geerlings, Paul
Published in Chemistry : a European journal (01.01.2007)
Published in Chemistry : a European journal (01.01.2007)
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Journal Article
Metalated Hexaphyrins: From Understanding to Rational Design
Alonso, Mercedes, Pinter, Balazs, Geerlings, Paul, De Proft, Frank
Published in Chemistry : a European journal (01.12.2015)
Published in Chemistry : a European journal (01.12.2015)
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Journal Article
Spontaneous Double Hydrometallation Induced by N→M Coordination in Organometallic Hydrides of Group 14 Elements
Novák, Miroslav, Dostál, Libor, Turek, Jan, Alonso, Mercedes, De Proft, Frank, Růžička, Aleš, Jambor, Roman
Published in Chemistry : a European journal (11.04.2016)
Published in Chemistry : a European journal (11.04.2016)
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Journal Article
A Benchmark of Density Functional Approximations For Thermochemistry and Kinetics of Hydride Reductions of Cyclohexanones
Deraet, Xavier, Woller, Tatiana, Van Lommel, Ruben, De Proft, Frank, Verniest, Guido, Alonso, Mercedes
Published in ChemistryOpen (Weinheim) (01.06.2019)
Published in ChemistryOpen (Weinheim) (01.06.2019)
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Journal Article
Can Electrophilicity Act as a Measure of the Redox Potential of First-Row Transition Metal Ions?
Moens, Jan, Roos, Goedele, Jaque, Pablo, De Proft, Frank, Geerlings, Paul
Published in Chemistry : a European journal (01.01.2007)
Published in Chemistry : a European journal (01.01.2007)
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Journal Article
Special Collection: Computational Chemistry
Solà, Miquel, De Proft, Frank, Bickelhaupt, F. Matthias
Published in ChemistryOpen (Weinheim) (01.07.2019)
Published in ChemistryOpen (Weinheim) (01.07.2019)
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Journal Article
Understanding the Acidic Properties of the Amorphous Hydroxylated Silica Surface
Gierada, Maciej, De Proft, Frank, Sulpizi, Marialore, Tielens, Frederik
Published in Journal of physical chemistry. C (18.07.2019)
Published in Journal of physical chemistry. C (18.07.2019)
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Journal Article
Conceptual density functional theory: status, prospects, issues
Geerlings, Paul, Chamorro, Eduardo, Chattaraj, Pratim Kumar, De Proft, Frank, Gázquez, José L., Liu, Shubin, Morell, Christophe, Toro-Labbé, Alejandro, Vela, Alberto, Ayers, Paul
Published in Theoretical chemistry accounts (01.02.2020)
Published in Theoretical chemistry accounts (01.02.2020)
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Journal Article