Search Results - "Proft, Frank De"

Electrophilic Aromatic Substitution Reactions: Mechanistic Landscape, Electrostatic and Electric-Field Control of Reaction Rates, and Mechanistic Crossovers by Stuyver, Thijs, Danovich, David, De Proft, Frank, Shaik, Sason

“…This study investigates the rich mechanistic landscape of the iconic electrophilic aromatic substitution (EAS) reaction class, in the gas phase, in solvents,…”
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Conductance Switching in Expanded Porphyrins through Aromaticity and Topology Changes by Stuyver, Thijs, Perrin, Mickael, Geerlings, Paul, De Proft, Frank, Alonso, Mercedes

“…Expanded porphyrins are flexible enough to switch between different π-conjugation topologies, namely Möbius, Hückel and twisted-Hückel, each with distinct…”
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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 by Bahlakeh, Ghasem, Ghaffari, Mehdi, Saeb, Mohammad Reza, Ramezanzadeh, Bahram, De Proft, Frank, Terryn, Herman

“…In the present study, the effect of different types of iron oxides, which naturally exist on steel substrate, on the interfacial interaction between an epoxy…”
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Fingerprint of Aromaticity and Molecular Topology on the Photophysical Properties of Octaphyrins by Woller, Tatiana, Geerlings, Paul, De Proft, Frank, Champagne, Benoît, Alonso, Mercedes

“…Expanded porphyrins are currently recognized as the ideal test bed to explore the correlation between molecular properties and (anti)­aromaticity since they…”
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Captodative Substitution: A Strategy for Enhancing the Conductivity of Molecular Electronic Devices by Stuyver, Thijs, Zeng, Tao, Tsuji, Yuta, Fias, Stijn, Geerlings, Paul, De Proft, Frank

“…We explore a new strategy to tune the conductivity of molecular electronic devices: captodative substitution. We demonstrate that a careful design of such…”
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From Dibismuthenes to Three- and Two-Coordinated Bismuthinidenes by Fine Ligand Tuning: Evidence for Aromatic BiC3N Rings through a Combined Experimental and Theoretical Study by Vránová, Iva, Alonso, Mercedes, Lo, Rabindranath, Sedlák, Robert, Jambor, Roman, Růžička, Aleš, Proft, Frank De, Hobza, Pavel, Dostál, Libor

“…The reduction of N,C,N‐chelated bismuth chlorides [C6H3‐2,6‐(CHNR)2]BiCl2 [where R=tBu (1), 2′,6′‐Me2C6H3 (2), or 4′‐Me2NC6H4 (3)] or N,C‐chelated analogues…”
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Monomeric Organoantimony(I) and Organobismuth(I) Compounds Stabilized by an NCN Chelating Ligand: Syntheses and Structures by Šimon, Petr, de Proft, Frank, Jambor, Roman, Růžička, Aleš, Dostál, Libor

“…One on one: A combination of steric effects and MN interactions of a rigid NCN pincer ligand allows the isolation and characterization of monomeric…”
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Exploring Electrical Currents through Nanographenes: Visualization and Tuning of the through‐Bond Transmission Paths by Stuyver, Thijs, Blotwijk, Nathalie, Fias, Stijn, Geerlings, Paul, De Proft, Frank

“…In this work, electrical currents through nanographenes, a class of alternant hydrocarbons also known as polycyclic aromatic hydrocarbons, in molecular…”
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Topology Switching in [32]Heptaphyrins Controlled by Solvent, Protonation, and meso Substituents by Alonso, Mercedes, Geerlings, Paul, De Proft, Frank

“…The switching of topology between “figure‐eight”, Möbius, and untwisted conformations in [32]heptaphyrins(1.1.1.1.1.1.1) has been investigated by using density…”
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Viability of Möbius Topologies in [26]- and [28]Hexaphyrins by Alonso, Mercedes, Geerlings, Paul, de Proft, Frank

“…Recently, hexaphyrins have emerged as a promising class of π‐conjugated molecules that display a range of interesting electronic, optical, and conformational…”
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Bonding in Heavier Group 14 Zero‐Valent Complexes—A Combined Maximum Probability Domain and Valence Bond Theory Approach by Turek, Jan, Braïda, Benoît, De Proft, Frank

“…The bonding in heavier Group 14 zero‐valent complexes of a general formula L2E (E=Si–Pb; L=phosphine, N‐heterocyclic and acyclic carbene, cyclic tetrylene and…”
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Understanding the Woodward-Hoffmann Rules by Using Changes in Electron Density by Ayers, Paul W., Morell, Christophe, De Proft, Frank, Geerlings, Paul

“…The Woodward‐Hoffmann rules for pericyclic reactions are explained entirely in terms of directly observable physical properties of molecules (specifically…”
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Metalated Hexaphyrins: From Understanding to Rational Design by Alonso, Mercedes, Pinter, Balazs, Geerlings, Paul, De Proft, Frank

“…The heretofore unpredictable behavior of [26] and [28]hexaphyrins upon metalation has been elucidated through quantum chemical calculations. It is demonstrated…”
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Spontaneous Double Hydrometallation Induced by N→M Coordination in Organometallic Hydrides of Group 14 Elements by Novák, Miroslav, Dostál, Libor, Turek, Jan, Alonso, Mercedes, De Proft, Frank, Růžička, Aleš, Jambor, Roman

“…Our attempts to synthesise N→M intramolecularly coordinated diorganometallic hydrides L2MH2 [M=Si (4), Ge (5), Sn (6)] containing the CH=N imine group (in…”
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A Benchmark of Density Functional Approximations For Thermochemistry and Kinetics of Hydride Reductions of Cyclohexanones by Deraet, Xavier, Woller, Tatiana, Van Lommel, Ruben, De Proft, Frank, Verniest, Guido, Alonso, Mercedes

“…The performance of density functionals and wavefunction methods for describing the thermodynamics and kinetics of hydride reductions of 2‐substituted…”
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Can Electrophilicity Act as a Measure of the Redox Potential of First-Row Transition Metal Ions? by Moens, Jan, Roos, Goedele, Jaque, Pablo, De Proft, Frank, Geerlings, Paul

“…Previous contributions concerning the computational approach to redox chemistry have made use of thermodynamic cycles and Car–Parrinello molecular dynamics…”
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Special Collection: Computational Chemistry by Solà, Miquel, De Proft, Frank, Bickelhaupt, F. Matthias

“…Chemists know well the value of an experimental or a theoretical result, but what is the value of a computational result? Simulation is neither theory nor…”
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Understanding the Acidic Properties of the Amorphous Hydroxylated Silica Surface by Gierada, Maciej, De Proft, Frank, Sulpizi, Marialore, Tielens, Frederik

“…Amorphous silica is an intrinsic challenging system to study. In the last decades, some particular chemical properties have been discovered and described, but…”
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Conceptual density functional theory: status, prospects, issues by Geerlings, Paul, Chamorro, Eduardo, Chattaraj, Pratim Kumar, De Proft, Frank, Gázquez, José L., Liu, Shubin, Morell, Christophe, Toro-Labbé, Alejandro, Vela, Alberto, Ayers, Paul

“…This paper results from a round table discussion at the CCTC2018 Conference in Changsha City, Hunan, China, in December 2018. It presents a report on the…”
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Molecular Orbital-Averaged Fukui Function for the Reactivity Description of Alkaline Earth Metal Oxide Clusters by Sablon, Nick, Proft, Frank De, Geerlings, Paul

“…This paper concerns the accurate description of the surface oxygen reactivity for the alkaline earth metal oxides using local DFT-based reactivity indices. The…”
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