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List of works by Frank De Proft

A Benchmark of Density Functional Approximations For Thermochemistry and Kinetics of Hydride Reductions of Cyclohexanones

scientific article published on 26 June 2019

A computational study on the role of noncovalent interactions in the stability of polymer/graphene nanocomposites

scientific article published on 02 February 2017

Ambident Nucleophilic Substitution: Understanding Non-HSAB Behavior through Activation Strain and Conceptual DFT Analyses

scientific article published on 03 March 2020

Arabidopsis thaliana dehydroascorbate reductase 2: Conformational flexibility during catalysis

scientific article published on 14 February 2017

Aromaticity and antiaromaticity of substituted fulvene derivatives: perspectives from the information-theoretic approach in density functional reactivity theory

scientific article published on 10 July 2017

Aromaticity as a Guiding Concept for Spectroscopic Features and Nonlinear Optical Properties of Porphyrinoids

scientific article published on 01 June 2018

Assessing the attractive/repulsive force balance in axial cyclohexane C-Hax ···Yax contacts: A combined computational analysis in monosubstituted cyclohexanes

scientific article published on 29 September 2016

Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides

scientific article published on 17 January 2012

Baird's Rule in Substituted Fulvene Derivatives: An Information-Theoretic Study on Triplet-State Aromaticity and Antiaromaticity

scientific article published on 26 December 2018

Bonding in Heavier Group 14 Zero-Valent Complexes-A Combined Maximum Probability Domain and Valence Bond Theory Approach

scientific article published on 7 August 2017

Characterization of chalcogen bonding interactions via an in-depth conceptual quantum chemical analysis

scientific article published on 10 November 2017

Diradical Character as a Guiding Principle for the Insightful Design of Molecular Nanowires with an Increasing Conductance with Length

scientific article published on 25 October 2018

Electrophilicity and Nucleophilicity Index for Radicals

scientific article published in 2007

Expanding Lone Pair···π Interactions to Nonaromatic Systems and Nitrogen Bases: Complexes of C2F3X (X = F, Cl, Br, I) and TMA-d9.

scientific article published on 14 May 2015

Exploiting the σ-Hole Concept: An Infrared and Raman-Based Characterization of the S⋅⋅⋅O Chalcogen Bond between 2,2,4,4-Tetrafluoro-1,3-dithiethane and Dimethyl Ether.

scientific article published on 27 September 2017

Exploring Chemical Space with Alchemical Derivatives: BN-Simultaneous Substitution Patterns in C60.

scientific article

Exploring chemical space with alchemical derivatives: alchemical transformations of H through Ar and their ions as a proof of concept

scientific article published on 01 November 2019

Extending conceptual DFT to include additional variables: oriented external electric field

scientific article published on 06 January 2021

Heavier pnictinidene gold(i) complexes

scientific article published on 01 October 2018

Heterolytic Splitting of Molecular Hydrogen by Frustrated and Classical Lewis Pairs: A Unified Reactivity Concept.

scientific article published on 22 November 2017

Influence of Solvation and Dynamics on the Mechanism and Kinetics of Nucleophilic Aromatic Substitution Reactions in Liquid Ammonia

scientific article published on 22 January 2016

Organocatalytic, Enantioselective Dichlorination of Unfunctionalized Alkenes

scientific article published on 27 May 2019

Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended π-Systems

scientific article published on 13 March 2020

Rationalising Supramolecular Hydrogelation of Bis-Urea-Based Gelators through a Multiscale Approach

scientific article published on 18 December 2019

Rationalising Supramolecular Hydrogelation of Bis-Urea-Based Gelators through a Multiscale Approach

scientific article published on 22 November 2019

Reactivity of activated versus nonactivated 2-(bromomethyl)aziridines with respect to sodium methoxide: a combined computational and experimental study

scientific article published on 10 October 2011

Revealing the thermodynamic driving force for ligand-based reductions in quinoids; conceptual rules for designing redox active and non-innocent ligands

scientific article published in May 2015

Solvent and Autocatalytic Effects on the Stabilisation of the σ-Complex during Electrophilic Aromatic Chlorination.

scientific article published on 8 March 2018

Special Collection: Computational Chemistry

scientific article published on 02 July 2019

Synthesis and Reactivity of Spirocarbocycles as Scaffolds for Nucleoside Analogues

scientific article published on 16 November 2020

Synthesis of 2-spiropseudoindoxyls via an intramolecular nitroalkyne redox-dipolar cycloaddition cascade

scientific article published on 29 December 2014

The hunt for reactive alkynes in bio-orthogonal click reactions: insights from mechanochemical and conceptual DFT calculations

scientific article published in 2020

Towards the Design of Optically Active Thiophene S-Oxides using Quantum Chemistry

scientific article published on 29 January 2019

Trans effect and trans influence: importance of metal mediated ligand-ligand repulsion

scientific article

Trifluoromethylated Proline Surrogates as Part of "Pro-Pro" Turn-Inducing Templates

scientific article published on 15 July 2019

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

scientific article published on 20 February 2017

Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics

scientific article

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