Frank De Proft

Frank De Proft's AcademicInfluence.com Rankings

Frank De Proft

Chemistry

#3393

World Rank

#4408

Historical Rank

Organic Chemistry

#538

World Rank

#621

Historical Rank

chemistry Degrees

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Chemistry

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Frank De Proft's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Conceptual density functional theory. (2003) (3431)
Conceptual and computational DFT in the study of aromaticity. (2001) (446)
Electrophilicity and nucleophilicity index for radicals. (2007) (288)
Conceptual DFT: the chemical relevance of higher response functions. (2008) (206)
Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density (2002) (194)
Understanding the Woodward-Hoffmann rules by using changes in electron density. (2007) (184)
A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes. (2009) (170)
Computation of the hardness and the problem of negative electron affinities in density functional theory. (2005) (167)
Ab initio determination of substituent constants in a density functional theory formalism: calculation of intrinsic group electronegativity, hardness, and softness (1993) (133)
Calculation of molecular electrostatic potentials and Fukui functions using density functional methods (1996) (132)
Conceptual density functional theory: status, prospects, issues (2020) (129)
On the performance of density functional methods for describing atomic populations, dipole moments and infrared intensities (1996) (128)
Conceptual DFT: chemistry from the linear response function. (2014) (124)
The Woodward-Hoffmann rules reinterpreted by conceptual density functional theory. (2012) (123)
Do Diradicals Behave Like Radicals? (2019) (121)
Fukui Functions from the Relaxed Kohn-Sham Orbitals (1999) (120)
Calculation of ionization energies, electron affinities, electronegativities, and hardnesses using density functional methods (1997) (117)
Click-triazole N2 coordination to transition-metal ions is assisted by a pendant pyridine substituent. (2010) (116)
Imine hydrogenation with simple alkaline earth metal catalysts (2018) (112)
Chemical Reactivity as Described by Quantum Chemical Methods (2002) (109)
Influence of Stacking on Hydrogen Bonding: Quantum Chemical Study on Pyridine-Benzene Model Complexes (2004) (105)
Monomeric organoantimony(I) and organobismuth(I) compounds stabilized by an NCN chelating ligand: syntheses and structures. (2010) (103)
Halogen bonding from a hard and soft acids and bases perspective: investigation by using density functional theory reactivity indices. (2013) (100)
The Electronegativity Equalization Method I: Parametrization and Validation for Atomic Charge Calculations (2002) (99)
DEVELOPMENT OF LOCAL HARDNESS RELATED REACTIVITY INDICES : THEIR APPLICATION IN A STUDY OF THE SE AT MONOSUBSTITUTED BENZENES WITHIN THE HSAB CONTEXT (1995) (99)
Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity. (2008) (99)
Understanding the fundamental role of π/π, σ/σ, and σ/π dispersion interactions in shaping carbon-based materials. (2014) (98)
The Electronegativity Equalization Method II: Applicability of Different Atomic Charge Schemes (2002) (90)
Site of Protonation in Aniline and Substituted Anilines in the Gas Phase: A Study via the Local Hard and Soft Acids and Bases Concept (1998) (90)
Calculation of negative electron affinity and aqueous anion hardness using kohn-Sham HOMO and LUMO energies. (2007) (87)
HSAB principle: Applications of its global and local forms in organic chemistry (2000) (85)
On the applicability of local softness and hardness. (2010) (83)
From thiol to sulfonic acid: modeling the oxidation pathway of protein thiols by hydrogen peroxide. (2014) (80)
Density Functional Theory : A Source of Chemical Concepts and a Cost-Effective Methodology for Their Calculation (1998) (80)
A benchmark theoretical study of the electron affinities of benzene and linear acenes. (2008) (77)
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 (2016) (77)
MECHANISM OF 2 + 1 CYCLOADDITIONS OF HYDROGEN ISOCYANIDE TO ALKYNES : MOLECULAR ORBITAL AND DENSITY FUNCTIONAL THEORY STUDY (1999) (76)
On the importance of the "density per particle" (shape function) in the density functional theory. (2004) (76)
Reactivity Descriptors and Rate Constants for Electrophilic Aromatic Substitution: Acid Zeolite Catalyzed Methylation of Benzene and Toluene (2002) (72)
QUANTUM-CHEMICAL STUDY OF THE ACIDITY OF SUBSTITUTED ACETIC ACIDS WITH DENSITY FUNCTIONAL THEORY BASED DESCRIPTORS (1994) (69)
Do the local softness and hardness indicate the softest and hardest regions of a molecule? (2008) (66)
σ-Aromaticity in H3+andLi3+: Insights from ring-current maps (2005) (63)
Density functional steric analysis of linear and branched alkanes. (2010) (63)
Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides. (2012) (62)
Relative hardness as a measure of aromaticityPresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003. (2004) (61)
Electron affinities of the first- and second-row atoms: Benchmark ab initio and density-functional calculations (1999) (60)
Quantum similarity of atoms: a numerical Hartree-Fock and Information Theory approach (2004) (60)
Electronic structure and aromaticity of graphene nanoribbons. (2012) (59)
Complexity of Dirac–Fock atom increases with atomic number (2007) (58)
The Linear Response Kernel: Inductive and Resonance Effects Quantified (2010) (57)
From Dibismuthenes to Three- and Two-Coordinated Bismuthinidenes by Fine Ligand Tuning: Evidence for Aromatic BiC3N Rings through a Combined Experimental and Theoretical Study. (2015) (56)
Steric effect: partitioning in atomic and functional group contributions. (2009) (56)
Analytical evaluation of Fukui functions and real-space linear response function. (2012) (55)
Woodward-Hoffmann rules in density functional theory: initial hardness response. (2006) (52)
Trans effect and trans influence: importance of metal mediated ligand-ligand repulsion. (2013) (52)
Revisiting sulfur H-bonds in proteins: The example of peroxiredoxin AhpE (2016) (50)
Theoretical study revealing the functioning of a novel combination of catalytic motifs in histone deacetylase. (2005) (50)
Should negative electron affinities be used for evaluating the chemical hardness? (2011) (50)
Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory (1997) (49)
Tuning the halogen/hydrogen bond competition: a spectroscopic and conceptual DFT study of some model complexes involving CHF2I. (2014) (48)
Hard-soft acid-base interactions of silylenes and germylenes. (2005) (47)
Quantum Chemical Study of the Influence of Isomorphous Substitution on the Catalytic Activity of Zeolites: An Evaluation of Reactivity Indexes (1994) (47)
Can electrophilicity act as a measure of the redox potential of first-row transition metal ions? (2007) (47)
On the origin of the steric effect. (2012) (46)
Spin-Philicity and Spin-Donicity of Substituted Carbenes, Silylenes, Germylenes, and Stannylenes (2004) (45)
Computing Fukui functions without differentiating with respect to electron number. II. Calculation of condensed molecular Fukui functions. (2007) (45)
Acidity of alkyl substituted alcohols: Are alkyl groups electron-donating or electron-withdrawing? (1995) (44)
The study of redox reactions on the basis of conceptual DFT principles: EEM and vertical quantities. (2008) (44)
Computing Fukui functions without differentiating with respect to electron number. I. Fundamentals. (2007) (44)
Topology switching in [32]heptaphyrins controlled by solvent, protonation, and meso substituents. (2013) (44)
High-speed calculation of AIM charges through the electronegativity equalization method (2004) (43)
Ring currents as probes of the aromaticity of inorganic monocycles : P5-, As5-, S2N2, S3N3-, S4N3+, S4N42+, S5N5+, S42+ and Se42+. (2004) (43)
Effect of the π-π stacking interaction on the acidity of phenol (2005) (43)
Calculation of the nuclear Fukui function and new relations for nuclear softness and hardness kernels (1998) (43)
Nitrous oxide as a 1,3-dipole: a theoretical study of its cycloaddition mechanism. (2001) (43)
Simplified Models for Hardness Kernel and Calculations of Global Hardness (1997) (43)
Conductance Switching in Expanded Porphyrins through Aromaticity and Topology Changes. (2018) (42)
Reactivity of gas-phase, crystal and supported V2O5 systems studied using density functional theory based reactivity indices (2008) (42)
Maps of current density using density-functional methods. (2008) (41)
Theoretical study of the regioselectivity of [2 + 2] photocycloaddition reactions of acrolein with olefins. (2009) (41)
An intrinsic radical stability scale from the perspective of bond dissociation enthalpies: a companion to radical electrophilicities. (2008) (41)
Characterization of chalcogen bonding interactions via an in‐depth conceptual quantum chemical analysis (2018) (41)
Hirshfeld partitioning of the electron density: Atomic dipoles and their relation with functional group properties (2003) (41)
Theoretical investigation of the intrinsic mechanical properties of single- and double-layer graphene (2012) (40)
Magnetic properties and aromaticity of o-, m-, and p-benzyne. (2002) (40)
Quantum similarity study of atomic density functions: insights from information theory and the role of relativistic effects. (2007) (39)
Modeling temporary anions in density functional theory: calculation of the Fukui function. (2007) (39)
Interpretation of hydrogen bonding in the weak and strong regions using conceptual DFT descriptors. (2006) (39)
Dimers of N-heterocyclic carbene copper, silver, and gold halides: probing metallophilic interactions through electron density based concepts. (2014) (38)
Back of the Envelope Selection Rule for Molecular Transmission: A Curly Arrow Approach (2015) (38)
Silylenes: a unified picture of their stability, acid-base and spin properties, nucleophilicity, and electrophilicity via computational and conceptual density functional theory. (2007) (38)
Electrophilic Aromatic Substitution Reactions: Mechanistic Landscape, Electrostatic and Electric-Field Control of Reaction Rates, and Mechanistic Crossovers. (2019) (38)
Comprehensive study of density functional theory based properties for group 14 atoms and functional groups, -XY3 (X = C, Si, Ge, Sn, Pb, Element 114; Y = CH3, H, F, Cl, Br, I, At). (2005) (38)
A Computational and Conceptual DFT Study of the Reactivity of Anionic Compounds: Implications for Enzymatic Catalysis (2003) (37)
Exploring Chemical Space with the Alchemical Derivatives. (2013) (37)
Similarity and Chirality: Quantum Chemical Study of Dissimilarity of Enantiomers (2003) (37)
Dual descriptors within the framework of spin-polarized density functional theory. (2008) (37)
Modeling the Substituent Effect on the Oxidative Degradation of Azo Dyes (2004) (37)
N-derivative of Shannon entropy of shape function for atoms (2005) (37)
The linear response kernel of conceptual DFT as a measure of electron delocalisation (2010) (37)
Viability of Möbius topologies in [26]- and [28]hexaphyrins. (2012) (36)
Diradical Character as a Guiding Principle for the Insightful Design of Molecular Nanowires with an Increasing Conductance with Length. (2018) (36)
[2 + 2] Cycloaddition of Carbon Disulfide to NCN-Chelated† Organoantimony(III) and Organobismuth(III) Sulfides: Evidence for Terminal Sb−S and Bi−S Bonds in Solution‡ (2010) (36)
Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor. (2008) (36)
Initial Hardness Response and Hardness Profiles in the Study of Woodward-Hoffmann Rules for Electrocyclizations. (2008) (36)
Synthesis and Structure of Organoantimony(III) Compounds Containing Antimony−Selenium and −Tellurium Terminal Bonds† (2008) (36)
The linear response kernel of conceptual DFT as a measure of aromaticity. (2012) (36)
Density functional theory and quantum similarity (2005) (36)
Influence of confinement on atomic and molecular reactivity indicators in DFT. (2008) (35)
Theoretical chemistry in Belgium (2013) (34)
Spin-polarized conceptual density functional theory study of the regioselectivity in the [2+2] photocycloaddition of enones to substituted alkenes. (2005) (34)
Enhancing the conductivity of molecular electronic devices (2017) (34)
Atomistic Insight into the Electrochemical Double Layer of Choline Chloride-Urea Deep Eutectic Solvents: Clustered Interfacial Structuring. (2018) (34)
Synthesis of 2-spiropseudoindoxyls via an intramolecular nitroalkyne redox-dipolar cycloaddition cascade. (2015) (33)
Intramolecularly coordinated tin(II) selenide and triseleneoxostannonic acid anhydride. (2011) (32)
DFT Calculations of 119Sn Chemical Shifts Using Gauge-Including Atomic Orbitals and Their Interpretation via Group Properties (2002) (32)
Proton affinity of amino acids: Their interpretation with density functional theory‐based descriptors (1996) (32)
A computational study of aromaticity-controlled Diels–Alder reactions (2000) (32)
Confinement effects on excitation energies and regioselectivity as probed by the Fukui function and the molecular electrostatic potential. (2009) (32)
Density functional theory study of the conformation and energetics of silanol and disiloxane (2001) (31)
Conceptual and Computational DFT in the Study of Aromaticity (2001) (31)
Reactivity Indices for Radical Reactions Involving Polyaromatics (2004) (31)
Conceptual Insights into DFT Spin-State Energetics of Octahedral Transition-Metal Complexes through a Density Difference Analysis. (2018) (31)
DENSITY FUNCTIONAL CALCULATIONS OF HYPERFINE COUPLING CONSTANTS IN ALANINE-DERIVED RADICALS (1999) (31)
AB INITIO STUDY OF THE ENDOHEDRAL COMPLEXES OF C60, SI60, AND GE60 WITH MONOATOMIC IONS : INFLUENCE OF ELECTROSTATIC EFFECTS AND HARDNESS (1996) (30)
Philicity indices within the spin-polarized density-functional theory framework. (2006) (30)
σ, π aromaticity and anti-aromaticity as retrieved by the linear response kernel. (2013) (30)
Tuning the HOMO-LUMO Energy Gap of Small Diamondoids Using Inverse Molecular Design. (2017) (30)
Tuning aromaticity patterns and electronic properties of armchair graphene nanoribbons with chemical edge functionalisation. (2013) (30)
On the use of density functional theory based descriptors for the interpretation of the influence of alkyl substitution on the basicity of amines (1994) (30)
Basicity of primary amines: a group properties based study of the importance of inductive (electronegativity and softness) and resonance effects (1995) (30)
Out-of-plane shear and out-of plane Young’s modulus of double-layer graphene (2013) (30)
Nonconventional behavior of NCN-chelated organoantimony(III) sulfide and isolation of cyclic organoantimony(III) bis(pentasulfide). (2009) (29)
Spin-polarized conceptual density functional theory study of the regioselectivity in ring closures of radicals. (2007) (29)
The Basicity of p-Substituted Phenolates and the Elimination-Substitution Ratio in p-Nitrophenethyl Bromide: A HSAB Theoretical Study. (1998) (29)
OCO and NCO chelated derivatives of heavier group 15 elements. Study on possibility of cyclization reaction via intramolecular ether bond cleavage. (2011) (29)
A pentagon-proximity model for local aromaticity in fullerenes and nanotubes (2002) (28)
Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites. (2017) (28)
Theoretical study of the surface reactivity of alkaline earth oxides: local density of states evaluation of the local softness. (2008) (28)
Revealing the thermodynamic driving force for ligand-based reductions in quinoids; conceptual rules for designing redox active and non-innocent ligands (2015) (28)
Molecular quantum similarity of enantiomers of amino acids: a case study (2005) (28)
Expanding Lone Pair···π Interactions to Nonaromatic Systems and Nitrogen Bases: Complexes of C2F3X (X = F, Cl, Br, I) and TMA-d9. (2015) (28)
The Conceptual Density Functional Theory Perspective of Bonding (2014) (28)
Exploring the structure-aromaticity relationship in Hückel and Möbius N-fused pentaphyrins using DFT. (2014) (28)
Ab initio study of the binding of Trichostatin A (TSA) in the active site of histone deacetylase like protein (HDLP). (2003) (28)
Reactivity Descriptors and Rate Constants for Acid Zeolite Catalyzed Ethylation and Isopropylation of Benzene (2003) (28)
A non-empirical electronegativity equalization scheme. Theory and applications using isolated atom properties (1995) (27)
Theoretical study on the regioselectivity of the B80 buckyball in electrophilic and nucleophilic reactions using DFT-based reactivity indices. (2011) (27)
Competition of C(sp²)-X···O halogen bonding and lone pair···π interactions: cryospectroscopic study of the complexes of C₂F₃X (X = F, Cl, Br, and I) and dimethyl ether. (2015) (27)
Organocatalytic, Enantioselective Dichlorination of Unfunctionalized Alkenes. (2019) (27)
Hardness and softness reactivity kernels within the spin-polarized density-functional theory. (2005) (27)
Heterolytic Splitting of Molecular Hydrogen by Frustrated and Classical Lewis Pairs: A Unified Reactivity Concept (2017) (27)
Quantum similarity study of atoms: a bridge between hardness and similarity indices. (2007) (27)
Exploring Chemical Space with Alchemical Derivatives: BN-Simultaneous Substitution Patterns in C60. (2018) (27)
Computing Second-Order Functional Derivatives with Respect to the External Potential (2010) (27)
Systematic Study of the Quality of Various Quantum Similarity Descriptors. Use of the Autocorrelation Function and Principal Component Analysis (2001) (26)
A new approach to local hardness. (2011) (26)
Aromaticity and antiaromaticity of substituted fulvene derivatives: perspectives from the information-theoretic approach in density functional reactivity theory. (2017) (26)
Cyclopolymerization reactions of diallyl monomers: exploring electronic and steric effects using DFT reactivity indices. (2009) (26)
Generalized nuclear Fukui functions in the framework of spin-polarized density-functional theory. (2005) (26)
Aromaticity as a Guiding Concept for Spectroscopic Features and Nonlinear Optical Properties of Porphyrinoids (2018) (26)
The use of density functional theory-based reactivity descriptors in molecular similarity calculations (1998) (26)
On the position of the potential wall in DFT temporary anion calculations. (2007) (25)
Performance and basis set dependence of density functional theory dipole and quadrupole moments (2000) (25)
Derivatives of Molecular Valence as a Measure of Aromaticity (1998) (25)
Conduction of molecular electronic devices: qualitative insights through atom-atom polarizabilities. (2015) (25)
Baird’s Rule in Substituted Fulvene Derivatives: An Information-Theoretic Study on Triplet-State Aromaticity and Antiaromaticity (2018) (24)
Captodative Substitution: A Strategy for Enhancing the Conductivity of Molecular Electronic Devices (2017) (24)
Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential. (2009) (24)
Intrinsic nucleofugality scale within the framework of density functional reactivity theory. (2008) (24)
Can Aromatic π-Clouds Complex Divalent Germanium and Tin Compounds? A DFT Study (2012) (24)
Understanding the Acidic Properties of the Amorphous Hydroxylated Silica Surface (2019) (23)
Evaluating and Interpreting the Chemical Relevance of the Linear Response Kernel for Atoms. (2013) (23)
Nuclear Fukui function and Berlin’s binding function: Prediction of the Jahn–Teller distortion (2001) (23)
A theoretical approach to the regioselectivity in 1,3-dipolar cycloadditions of diazoalkanes, hydrazoic acid and nitrous oxide to acetylenes, phosphaalkynes and cyanides (2003) (23)
Conceptual quantum chemical analysis of bonding and noncovalent interactions in the formation of frustrated Lewis pairs. (2015) (23)
Analysis of aromaticity in planar metal systems using the linear response kernel. (2013) (23)
Negative Electron Affinities from DFT: Fluorination of Ethylene (2010) (23)
Electron correlation effects on Fukui functions (1996) (23)
The relation between delocalization, long bond order structure count and transmission: An application to molecular wires (2015) (23)
Combined NMR and DFT Study on the Complexation Behavior of Lappert’s Tin(II) Amide (2013) (23)
How the conical intersection seam controls chemical selectivity in the photocycloaddition of ethylene and benzene. (2013) (22)
Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives. (2012) (22)
Palladium(II) Complexes of 1,2,4-Triazole-Based N-Heterocyclic Carbenes: Synthesis, Structure, and Catalytic Activity (2014) (22)
Theoretical Study of [2 + 1] cycloaddition of CO and CS to acetylenes forming cyclopropenones and cyclopropenethiones. (2001) (22)
Tetrylenes chelated by hybrid amido-amino ligand: derivatives of 2-[(N,N-dimethylamino)methyl]aniline. (2011) (22)
Molecular Electrostatic Potentials vs. DFT descriptors of reactivity (1996) (21)
Conformational control in [22]- and [24]pentaphyrins(1.1.1.1.1) by meso substituents and their N-fusion reaction. (2013) (21)
Hartree-Fock energy partitioning in terms of Hirshfeld atoms. (2006) (21)
Cationic Ring-Opening Polymerization of 2-Propyl-2-oxazolines: Understanding Structural Effects on Polymerization Behavior Based on Molecular Modeling. (2013) (21)
Synthesis of fused 3-aminoazepinones via trapping of a new class of cyclic seven-membered allenamides with furan. (2014) (21)
Fingerprint of Aromaticity and Molecular Topology on the Photophysical Properties of Octaphyrins (2019) (21)
How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective (2020) (20)
Radical electrophilicities in solvent (2012) (20)
COMPARISON OF THE UTILITY OF THE SHAPE FUNCTION AND ELECTRON DENSITY FOR PREDICTING PERIODIC PROPERTIES: ATOMIC IONIZATION POTENTIALS (2007) (20)
Understanding the molecular switching properties of octaphyrins. (2016) (20)
Global and local aromaticity of acenes from the information-theoretic approach in density functional reactivity theory. (2019) (20)
Relative stability of mixed [3 + 1] Tc and Re complexes: a computational and conceptual DFT study. (2005) (20)
Exploring Electrical Currents through Nanographenes: Visualization and Tuning of the through-Bond Transmission Paths. (2017) (20)
Theoretical study of the basicity of alkyl amines in vacuo and in different solvents: a density functional theory approach (1999) (20)
Relativistic ring currents in metallabenzenes: an analysis in terms of contributions of localised orbitals. (2012) (19)
Acidity of first- and second-row hydrides: Effects of electronegativity and hardness (1995) (19)
Dependence of the Hardness of Atoms in Molecules on the Local Environment: An ab Initio Study (1996) (19)
Stiffness and Raman intensity: a conceptual and computational DFT study. (2005) (19)
A computational study on the role of noncovalent interactions in the stability of polymer/graphene nanocomposites (2017) (19)
Study of molecular quantum similarity of enantiomers of amino acids. (2006) (19)
Hydrosilylation induced by N→Si intramolecular coordination: spontaneous transformation of organosilanes into 1-aza-silole-type molecules in the absence of a catalyst. (2014) (19)
Pushing the boundaries of intrinsically stable radicals: inverse design using the thiadiazinyl radical as a template. (2013) (19)
Chromium sites in zeolite framework: Chromyl or chromium hydroxyl groups? (2012) (18)
Monomeric organoantimony(III) sulphide and selenide with terminal Sb-E bond (E = S, Se). Synthesis, structure and theoretical consideration. (2012) (18)
Effect of structural defects and chemical functionalisation on the intrinsic mechanical properties of graphene. (2013) (18)
Local Softness versus Local Density of States as Reactivity Index (2003) (18)
Electron magnetic resonance study of stable radicals in irradiated D-fructose single crystals (2001) (18)
Convergence of Atomic Charges with the Size of the Enzymatic Environment (2015) (18)
Density-Functional Theory Concepts and Techniques for Studying Molecular Charge Distributions and Related Properties (1996) (18)
Synthesis and structural characterization of heteroboroxines with MB2O3 core (M = Sb, Bi, Sn). (2013) (18)
Reactivity of NCN-Chelated (NCN = C6H3-2,6-(CH2NMe2)2) Antimony(III) and Bismuth(III) Oxides toward Oxides of Arsenic (2012) (17)
Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory. (2015) (17)
A DFT Study of Tin- and Crown-Ether-Based Host Molecules Capable of Binding Anions and Cations Simultaneously (2003) (17)
A computational and conceptual density functional theory study of the properties of Re and Tc tricarbonyl complexes. (2006) (17)
Molecular Orbital-Averaged Fukui Function for the Reactivity Description of Alkaline Earth Metal Oxide Clusters. (2009) (17)
Regioselectivity of radical additions to substituted alkenes: insight from conceptual density functional theory. (2010) (17)
Influence of Solvation and Dynamics on the Mechanism and Kinetics of Nucleophilic Aromatic Substitution Reactions in Liquid Ammonia. (2016) (16)
Regioselectivity in the [2 + 2] cyclo-addition reaction of triplet carbonyl compounds to substituted alkenes (Paterno-Büchi reaction): A spin-polarized conceptual DFT approach (2005) (16)
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science (2022) (16)
Relativistic effects on the Fukui function (2010) (16)
The effect of electron correlation on the shell structure of atoms (1994) (16)
Conformational fluxionality in a palladium(II) complex of flexible click chelator 4-phenyl-1-(2-picolyl)-1,2,3-triazole: A dynamic NMR and DFT study (2011) (16)
A time dependent DFT study of the efficiency of polymers for organic photovoltaics at the interface with PCBM (2014) (15)
Scrutinizing the Noninnocence of Quinone Ligands in Ruthenium Complexes: Insights from Structural, Electronic, Energy, and Effective Oxidation State Analyses. (2016) (15)
Contribution of the Shape Factor σ(r) to Atomic and Molecular Electronegativities (1997) (15)
Electron-attachment-induced DNA damage: instantaneous strand breaks. (2013) (15)
Tentative structures for the radiation-induced radicals in crystalline β-D-fructose using density functional theory (2002) (15)
1,3-Dipolar cycloadditions of thionitroso compounds (R-N)S): a density functional theory study (1999) (15)
Reactivity of activated versus nonactivated 2-(bromomethyl)aziridines with respect to sodium methoxide: a combined computational and experimental study. (2011) (15)
Chemical reactivity indices as a tool for understanding the support-effect in supported metal oxide catalysts (2009) (15)
The active site architecture in peroxiredoxins: a case study on Mycobacterium tuberculosis AhpE. (2016) (15)
A new view on the spectrochemical and nephelauxetic series on the basis of spin-polarized conceptual DFT. (2009) (15)
The noble gases: how their electronegativity and hardness determines their chemistry. (2015) (15)
Expanding the family of C,N-chelated organotin(IV) pseudohalides: Synthesis and structural characterization (2016) (15)
Aromatic sulfonation with sulfur trioxide: mechanism and kinetic model† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc03500k Click here for additional data file. (2016) (14)
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. (2017) (14)
Theoretical study of the orientation rules in photonucleophilic aromatic substitutions. (2008) (14)
Spontaneous Double Hydrometallation Induced by N→M Coordination in Organometallic Hydrides of Group 14 Elements. (2016) (14)
The spin polarized linear response from density functional theory: theory and application to atoms. (2014) (14)
Why iron? A spin-polarized conceptual density functional theory study on metal-binding specificity of porphyrin. (2010) (14)
Integrating 31P DOSY NMR spectroscopy and molecular mechanics as a powerful tool for unraveling the chemical structures of polyoxomolybdate-based amphiphilic nanohybrids in aqueous solution. (2014) (14)
Electron capture by the thiyl radical and disulfide bond: ligand effects on the reduction potential. (2013) (14)
Qualitative Insights into the Transport Properties of Hückel/Möbius (Anti)Aromatic Compounds: Application to Expanded Porphyrins (2018) (14)
Evaluating and interpreting the chemical relevance of the linear response kernel for atoms II: open shell. (2014) (14)
Metal-Free Synthesis of Chlorinated β-Amino Ketones via an Unexpected Reaction of Imines with Arylacetylenes in 1,1,1,3,3,3-Hexafluoro-2-propanol (2016) (14)
A DFT and HF quantum chemical study of the tin nanocluster [(RSn)12O14(OH)6]2+ and its interactions with anions and neutral nucleophiles: confrontation with experimental data (2002) (13)
The differences in solid state structures of C,N-chelated nbutyltin(IV) fluorides (2008) (13)
Taking the halogen bonding-hydrogen bonding competition one step further: complexes of difluoroiodomethane with trimethylphosphine, dimethyl sulfide and chloromethane. (2017) (13)
Unexpected nucleophilic behaviour of free-radicals generated from alpha-iodoketones. (2009) (13)
Theoretical study of cyclopropenones and cyclopropenethiones: decomposition via intermediates (2001) (13)
Effect of Fluorination on the Competition of Halogen Bonding and Hydrogen Bonding: Complexes of Fluoroiodomethane with Dimethyl Ether and Trimethylamine. (2017) (13)
Water distribution at the electrified interface of deep eutectic solvents (2019) (12)
The E = E[N, v] functional and the linear response function: a conceptual DFT viewpoint (2016) (12)
Ambident Nucleophilic Substitution: Understanding Non‐HSAB Behavior through Activation Strain and Conceptual DFT Analyses (2020) (12)
A Density Functional Study of Hyperfine Coupling Constants in Steroid Radicals (1999) (12)
AB INITIO AND DENSITY FUNCTIONAL STUDY OF THE JAHN-TELLER DISTORTION IN THE SILANE RADICAL CATION (1996) (12)
Molecular dynamics based descriptors for predicting supramolecular gelation (2020) (12)
DFT study on the electrophilic aromatic substitution catalyzed by Lewis acids (2003) (12)
Arabidopsis thaliana dehydroascorbate reductase 2: Conformational flexibility during catalysis (2017) (11)
Regioselectivity in Electrophilic Aromatic Substitution: Insights from Interaction Energy Decomposition Potentials (2011) (11)
Exploring chemical space with alchemical derivatives: alchemical transformations of H through Ar and their ions as a proof of concept. (2019) (11)
Rational Design of Nanobody80 Loop Peptidomimetics: Towards Biased β2 Adrenergic Receptor Ligands. (2017) (11)
Variational calculation of the global hardness and the Fukui function via an approximation of the hardness kernel (1998) (11)
REACTIVITY AND STABILITY OF AROMATIC CARBONYL COMPOUNDS USING DENSITY FUNCTIONAL THEORY-BASED LOCAL AND GLOBAL REACTIVITY DESCRIPTORS (1999) (11)
Nonuniqueness of magnetic fields and energy derivatives in spin-polarized density functional theory. (2009) (11)
Inducing Aromaticity Patterns and Tuning the Electronic Transport of Zigzag Graphene Nanoribbons via Edge Design (2013) (11)
Using DFT in search for support effects during methanol oxidation on supported molybdenum oxides. (2011) (11)
The polarisability of atoms and molecules: a comparison between a conceptual density functional theory approach and time-dependent density functional theory (2015) (11)
Reformulating the Woodward-Hoffmann Rules in a Conceptual Density Functional Theory Context: the Case of Sigmatropic Reactions (2009) (11)
NON-EMPIRICAL QUANTUM CHEMICAL CALCULATION OF HENRY AND SEPARATION CONSTANTS AND HEATS OF ADSORPTION FOR DIATOMIC GASES IN FAUJASITE (1997) (11)
Regaining the Woodward-Hoffmann rules for chelotropic reactions via conceptual DFT (2010) (11)
Performance of Electronic Structure Methods for the Description of Hückel–Möbius Interconversions in Extended π-Systems (2019) (10)
Switching between Hückel and Möbius aromaticity: a density functional theory and information-theoretic approach study. (2020) (10)
Improper hydrogen bonded cyclohexane C-Hax···Yax contacts: theoretical predictions and experimental evidence from 1H NMR spectroscopy of suitable axial cyclohexane models. (2011) (10)
Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach. (2014) (10)
Alkaline Earth Metals Activate N2 and CO in Cubic Complexes Just Like Transition Metals: A Conceptual Density Functional Theory and Energy Decomposition Analysis Study (2020) (10)
A density functional theory study on ligand additive effects on redox potentials. (2010) (10)
Metalated Hexaphyrins: From Understanding to Rational Design. (2015) (10)
Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density (2000) (10)
Polynomial and Pad Representations for the Kinetic ComponentTc[?] of the Correlation Energy Density Functional (1998) (10)
Heavier pnictinidene gold(i) complexes. (2018) (10)
Chapter 1 Chemical reactivity and the shape function (2007) (10)
Density Functional Study of the Complexation Reaction of Sn(CH3)3X (X = F, Cl, Br and I) with Halide Anions (2003) (10)
Scrutinizing ion-π and ion-σ interactions using the noncovalent index and energy decomposition analysis (2015) (10)
Density functional theory : a bridge between chemistry and physics : proceedings of a two day International Symposium organized under the auspices of the FWO-Flanders Scientific Network : "quantum chemistry : fundamental and applied aspects fo density functional theory" (1999) (9)
Applications of electrostatic interpretation of components of effective Kohn-Sham potential in atoms (2002) (9)
Designing Stable Radicals with Highly Electrophilic or Nucleophilic Character: Thiadiazinyl as a Case Study (2015) (9)
Oxidative Additions of Homoleptic Tin(II) Amidinate (2015) (9)
Implementing the mechanical force into the conceptual DFT framework: understanding and predicting molecular mechanochemical properties. (2019) (9)
Relative Hardness as a Measure of Aromaticity (2004) (9)
Understanding Chemical Selectivity through Well Selected Excited States. (2019) (9)
Solvent and Autocatalytic Effects on the Stabilisation of the σ-Complex during Electrophilic Aromatic Chlorination. (2018) (9)
How does the protein environment optimize the thermodynamics of thiol sulfenylation? Insights from model systems to QM/MM calculations on human 2-Cys peroxiredoxin (2015) (9)
Monomeric C,N-chelated Ge hydrides in N−C bond cleavage (2017) (9)
Calculation of reaction rate constants for hydrogen–deuterium exchange reactions of methane catalysed by acid zeolites (2001) (8)
Bonding in Heavier Group 14 Zero-Valent Complexes-A Combined Maximum Probability Domain and Valence Bond Theory Approach. (2017) (8)
The hunt for reactive alkynes in bio-orthogonal click reactions: insights from mechanochemical and conceptual DFT calculations (2019) (8)
Toward the Design of Bithermoelectric Switches (2018) (8)
Reactivity of Tin(II) Guanidinate with 1,2- and 1,3-Diones: Oxidative Cycloaddition or Ligand Substitution ? (2015) (8)
Range-Separation Parameter in Tuned Exchange-Correlation Functionals: Successive Ionizations and the Fukui Function. (2016) (8)
Towards a better understanding of the parameters determining the competition between bromine halogen bonding and hydrogen bonding: An FTIR spectroscopic study of the complexes between bromodifluoromethane and trimethylamine (2018) (8)
Mechanochemically Triggered Topology Changes in Expanded Porphyrins (2020) (7)
Spin-polarized reactivity indices from density functional theory: theory and applications (2009) (7)
Trifluoromethylated Proline Surrogates as Part of “Pro–Pro” Turn‐Inducing Templates (2019) (7)
Li+ speciation and the use of 7Li/6Li isotope ratios for ancient climate monitoring (2013) (7)
Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics. (2011) (7)
Rationalising Supramolecular Hydrogelation of Bis-Urea-Based Gelators through a Multiscale Approach. (2019) (7)
Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT Investigation. (2020) (7)
C,N-Chelated organotin(IV) azides: synthesis, structure and use within click chemistry (2016) (7)
Relationship between electrophilicity and spin-philicity of divalent and monovalent species of group 14 and 15 elements (2006) (7)
N→As intramolecularly coordinated organoarsenic(III) chalcogenides: Isolation of terminal As–S and As–Se bonds (2013) (7)
Computational Tools to Rationalize and Predict the Self-Assembly Behavior of Supramolecular Gels (2021) (7)
Structure, Bonding and Reactivity of Heterocyclic Compounds (2014) (7)
Lone pair···π interactions involving an aromatic π-system: Complexes of hexafluorobenzene with dimethyl ether and trimethylamine (2016) (7)
Reversibility from DFT-based reactivity indices: intramolecular side reactions in the polymerization of poly(vinyl chloride). (2009) (7)
Understanding conductivity in molecular switches: a real space approach in octaphyrins. (2016) (7)
Role of the Trichlorostannyl Ligand in Tin–Ruthenium Arene Complexes: Experimental and Computational Studies (2017) (7)
Molecular Property Optimizations with Boundary Conditions through the Best First Search Scheme. (2016) (7)
Assessing the attractive/repulsive force balance in axial cyclohexane C–Hax···Yax contacts: A combined computational analysis in monosubstituted cyclohexanes (2016) (7)
The role of hydrogen bond donor and water content on the electrochemical reduction of Ni2+ from solvents - an experimental and modelling study. (2020) (6)
Calculation of adsorption energies of molecules in cages: a density functional approach (1998) (6)
A Combined Experimental/Quantum-Chemical Study of Tetrel, Pnictogen, and Chalcogen Bonds of Linear Triatomic Molecules (2021) (6)
Interstellar condensed (icy) amino acids and precursors: theoretical absorption and circular dichroism under UV and soft X-ray irradiation (2014) (6)
Gas-phase stability of tetrahedral multiply charged anions: a conceptual and computational DFT study. (2005) (6)
Reactivity of Bis(organoamino)phosphanes with Aluminum(III) Compounds: Straightforward Access to Diiminophosphinates by Means of Hydrogen-Atom Migration – An Experimental and Theoretical Study (2014) (6)
Platinum-mediated dinitrogen liberation from 2-picolyl azide through a putative Pt═N double bond containing intermediate. (2013) (6)
Conceptual density functional theory based intrinsic radical stabilities: Application to substituted silylenes and p-benzynes (2010) (6)
Reactivity of dicoordinated stannylones (Sn0) versus stannylenes (SnII): an investigation using DFT-based reactivity indices. (2013) (6)
Conceptual chemistry approach towards the support effect in supported vanadium oxides: valence bond calculations on the ionicity of vanadium catalysts (2011) (6)
Bonding in negative ions: the role of d orbitals in the heavy analogues of pyridine and furan radical anions. (2011) (6)
On the thermodynamical analogy in spin-polarized density functional theory (2009) (6)
Characterization of zeolitic intraframework molybdenum sites (2016) (5)
Lone pair⋯π interactions involving carbonyl π-systems: Experimental and theoretical study of the complexes of COF2 and COFCl with dimethyl ether (2016) (5)
Extending conceptual DFT to include additional variables: oriented external electric field. (2021) (5)
Cost effective calculation of molecular charge distributions and gas phase deprotonation energies using density functional methods (1997) (5)
Ab initio study of the aromaticity of hydrogenated [70] and [76]-fullerenes (2002) (5)
Mechanistic Characterization of Zeolite-Catalyzed Aromatic Electrophilic Substitution at Realistic Operating Conditions (2022) (5)
Alkaline Earth Metals Activate N2 and CO in Cubic Complexes just like Transition Metals Do: A Conceptual DFT and EDA Study. (2020) (5)
Effects of finite basis set expansion and electron correlation on the atomic shell structure from average local electrostatic potential functions (1995) (5)
Ab initio study of the aromaticity of hydrogenated fullerenes (2002) (5)
Theoretical Chemistry in Belgium - A Topical Collection from Theoretical Chemistry Accounts (2014) (4)
Quantum‐Chemical Study of the Acidity of Substituted Acetic Acids with Density Functional Theory Based Descriptors (1994) (4)
THE NUCLEAR FUKUI FUNCTION (2002) (4)
Mechanistic approach of the difference in hydrolysis rate between the 2- and 4-isomers of no-carrier-added [18F]fluoromethyl-L-phenylalanine (2011) (4)
DFT Based Reactivity Descriptors and Their Application to the Study of Organotin Compounds (2003) (4)
A Benchmark of Density Functional Approximations For Thermochemistry and Kinetics of Hydride Reductions of Cyclohexanones (2019) (4)
Conceptual Density Functional Theory (2003) (4)
Density functional theory as a tool for the structure determination of radiation‐induced bioradicals (2004) (4)
New Insights and Horizons from the Linear Response Function in Conceptual DFT (2018) (4)
Special Collection: Computational Chemistry. (2019) (3)
Diferulate: A highly effective electron donor (2020) (3)
Alchemical Derivatives of Atoms: A Walk Through the Periodic Table (2018) (3)
Addition of in situ reduced amidinato-methylaluminium chloride to acetylenes. (2015) (3)
Towards a predictive model for polymer solubility using the noncovalent interaction index: polyethylene as a case study. (2021) (3)
The protonation site of aniline revisited : A 'torture test' for electron correlation methods (2007) (3)
Ring Currents as Probes of the Aromaticity of Inorganic Monocycles: P-5, As-5, S2N2, S3N-2, S4N+3, S4N2+4, S5N+5, S2+4 and Se2+4 (2004) (3)
Designing Force Probes Based on Reversible 6π-Electrocyclizations in Polyenes Using Quantum Chemical Calculations. (2021) (3)
Rationalising Supramolecular Hydrogelation of Bis-Urea-Based Gelators through a Multiscale Approach. (2019) (3)
Nanostructured materials and heterogeneous catalysis: a succinct review regarding DeNox catalysis (2022) (3)
A Quantum Chemical Deep-Dive into the π-π Interactions of 3-Methylindole and Its Halogenated Derivatives—Towards an Improved Ligand Design and Tryptophan Stacking (2022) (3)
Acceleration of Inverse Molecular Design by Using Predictive Techniques (2019) (2)
O Halogen Bonding and Lone Pair . . . π Interactions : A Cryospectroscopic Study of the Complexes of C 2 F 3 X ( X = F , Cl , Br , I ) and Dimethyl Ether (2015) (2)
On the coupling of solvent characteristics to the electronic structure of solute molecules. (2014) (2)
Stereoselective Reductions of 3-Substituted Cyclobutanones: a Comparison Between Experiment and Theory. (2020) (2)
CONCEPTUAL AND COMPUTATIONAL DFT AS A CHEMIST'S TOOL (2002) (2)
Erratum: Arabidopsis thaliana dehydroascorbate reductase 2: Conformational flexibility during catalysis (2017) (2)
Relationship Between the Free Radical Polymerization Rates of Methacrylates and the Chemical Properties of their Monomeric Radicals (2015) (2)
Reactivity of bis(organoamino)phosphanes with magnesium(II) compounds. (2015) (2)
Ring currents and their origin in the modified all-metal aromatics, CAl42- and CGa42- (2013) (2)
Conceptual DFT: Chemistry from the Linear Response Function (2014) (2)
Towards the understanding of halogenation in peptide hydrogels: a quantum chemical approach (2021) (2)
External fields in conceptual density functional theory (2022) (2)
Limited configuration interaction calculations of one-electron properties: the use of a window (1994) (2)
Aromaticity Interplay Between Quinodimethanes and C60 in Diels—Alder Reactions: Insights from a Theoretical Study. (2001) (2)
Extending conceptual DFT to include external variables: the influence of magnetic fields (2022) (1)
The Halogen Bond in Weakly Bonded Complexes and the Consequences for Aromaticity and Spin-Orbit Coupling (2023) (1)
Trifluoromethylated proline surrogates as part of ‘Pro-Pro’ turn-inducingtemplates for the design of b -hairpin mimetics (2018) (1)
A dynamic picture of the halolactonization reaction through a combination of ab initio metadynamics and experimental investigations† (2021) (1)
Conceptual and Computational DFT‐based In Silico Fragmentation Method for the Identification of Metabolite Mass Spectra (2020) (1)
1,3‐Dipolar Cycloadditions of Thionitroso Compounds (R—N=S): A Density Functional Theory Study. (2010) (1)
Theoretical Study of [2 + 1] Cycloaddition of CO and CS to Acetylenes (I) and (II) Forming Cyclopropenones and Cyclopropenethiones. (2001) (1)
Revealing the Origins of Electrophilic Reactivity and Regioselectivity of Linear Acenes Using Interaction Energy Decomposition Potentials (2013) (1)
Assessing the Long-Term Reactivity to Achieve Compatible Electrolyte–Electrode Interfaces for Solid-State Rechargeable Lithium Batteries Using First-Principles Calculations (2022) (1)
Conceptual density functional theory under pressure: Part I. XP-PCM method applied to atoms (2022) (1)
Towards the Design of Optically Active Thiophene S-Oxides using Quantum Chemistry. (2019) (1)
A DFT approach to discriminate the antagonist and partial agonist activity of ligands binding to the NMDA receptor (2018) (1)
Cover Picture: Molecular Property Optimizations with Boundary Conditions through the Best First Search Scheme (ChemPhysChem 10/2016) (2016) (1)
Cover Picture: Understanding the Fundamental Role of π/π, σ/σ, and σ/π Dispersion Interactions in Shaping Carbon‐Based Materials (Chem. Eur. J. 17/2014) (2014) (1)
Synthesis and Reactivity of Spirocarbocycles as Scaffolds for Nucleoside Analogues. (2020) (1)
Reactivity of Aziridinium Salts in Different Solvents Unraveled by a Combined Theoretical and Experimental Approach (2015) (1)
Mechanistic approach of the difference in non‐enzymatic hydrolysis rate between the L and D enantiomers of no‐carrier added 2‐[18F]fluoromethyl‐phenylalanine (2010) (1)
Can Water be an Additive? - Towards the Understanding of the Water Content Effect on Ni and Cr Electrodeposition from Choline Chloride-Based Deep Eutectic Solvent (2020) (0)
Can we predict ambident regioselectivity using the chemical hardness? (2023) (0)
Electronic Properties of solvated halogens and diatomic halogen molecules: a QM/MM study (2012) (0)
Synthesis of Fused 3‐Aminoazepinones via Trapping of a New Class of Cyclic Seven‐Membered Allenamides with Furan. (2015) (0)
Electron affinities of nucleobases in a solvated DNA environment (2012) (0)
Exchange force for two-level systems such as LiH and H-3 (2006) (0)
Calculation of functional derivatives with respect to the external potential (2009) (0)
Conceptual density functional theory for temporary anions stabilized by scaled nuclear charges. (2022) (0)
Discussions on Session 2A:Quantum effects in chemistry (2011) (0)
Origins of the Reactivity in 1,3‐Dipolar Cycloadditions of Acyl‐isocyanide Ylides (2022) (0)
Constrained CI calculations to investigate charge transfer and the effects of the integer nature of the electron (2016) (0)
Unexpected Nucleophilic Behavior of Free‐Radicals Generated from α‐Iodoketones. (2009) (0)
Assessing the Reactivity of the Na3PS4 Solid-State Electrolyte with the Sodium Metal Negative Electrode Using Total Trajectory Analysis with Neural-Network Potential Molecular Dynamics (2023) (0)
Metal-Free Synthesis of Chlorinated β-Amino Ketones via an Unexpected Reaction of Imines with Arylacetylenes in 1,1,1,3,3,3-Hexafluoro-2-propanol. (2016) (0)
Information Theory and Quantum Similarity of Atoms (2006) (0)
Synergistic Effects in the Activity of Nano-Transition-Metal Clusters Pt12M (M = Ir, Ru or Rh) for NO Dissociation. (2022) (0)
Photoactivation of titanium-oxo cluster [Ti6O6(OR)6(O2CtBu)6]: mechanism, photoactivated structures, and onward reactivity with O2 to a peroxide complex (2022) (0)
The role of hydrogen bond donor and water content on the elec- trochemical reduction of Ni2+ from Deep Eutectic Solvents-an experimental and modelling study (2020) (0)
Cover Picture: Metalated Hexaphyrins: From Understanding to Rational Design (Chem. Eur. J. 49/2015) (2015) (0)
On the derivative of the Lieb definition for the energy functional in spin-polarized density functional theory with respect to the spin number (2009) (0)
Cover Feature: Synergistic Effects in the Activity of Nano‐Transition‐Metal Clusters Pt 12 M (M=Ir, Ru or Rh) for NO Dissociation (ChemPhysChem 21/2022) (2022) (0)
Investigation of the Influence of Confinement Effect on Regioselectivity as Probed by the Fukui Function (2009) (0)
Cover Feature: Alkaline Earth Metals Activate N 2 and CO in Cubic Complexes Just Like Transition Metals: A Conceptual Density Functional Theory and Energy Decomposition Analysis Study (Chem. Eur. J. 56/2020) (2020) (0)
Preface: X International Conference on the Applications of Density Functional Theory in Chemistry and Physics 7–12 September 2003, Brussels, Belgium (2005) (0)
Properties of the density functional response kernels and its implications on chemistry. (2022) (0)
Computation of Reactivity Indices: Integer Discontinuity and Temporary Anions (2009) (0)
MM docking with **ab initio** refinement of TSA and analogues in interaction with HDLP (2002) (0)
Solvation of graphene sheets vs. dimerization: A theoretical study (2014) (0)
Metalated Hexaphyrins: From Understanding to Rational Design. (2015) (0)
Unravelling the Mechanism and Governing Factors in Lewis Acid and Non-Covalent Diels–Alder Catalysis: Different Perspectives (2023) (0)
Catalysis in Chemistry and Biology: Discussions on Session 4 : Catalysis under extreme conditions : studies under high pressure and high temperatures - relations with processes in Nature (2018) (0)
SESSION 2: MODELING OF FUNCTIONAL MATERIALS (2021) (0)
Front Cover: Rationalising Supramolecular Hydrogelation of Bis‐Urea‐Based Gelators through a Multiscale Approach (ChemPlusChem 2/2020) (2020) (0)
On the construction and evalution of an information theory based similarity index for atoms from numerical Hartree-Fock wave functions (2005) (0)
Edge functionalization of graphene nanoribbons for electronic applications (2012) (0)
Trans effect: withdrawing electrons from the reactive region (2012) (0)
Reactivity of three-membered heterocyclic rings with respect to sodium methoxide (2011) (0)
Proceedings of the 10th International Congress on the Applications of Density Functional Theory in Chemistry and Physics (2005) (0)
New Insight into Electrochemical Nucleation and Growth of Metal Nanoparticles through Multiscale Approach (2020) (0)
Correction: Water distribution at the electrified interface of deep eutectic solvents (2019) (0)
Ab Initio Study of the Endohedral Complexes of C60, Si60, and Ge60 (1996) (0)
The Basicity of p-Substituted Phenolates and the Elimination—Substitution Ratio in p-Nitrophenethyl Bromide: A HSAB Theoretical Study (1999) (0)
Cover Picture: Electronic Structure and Aromaticity of Graphene Nanoribbons (Chem. Eur. J. 20/2012) (2012) (0)
DFT Study of the Complexation Reaction of Sn(CH3)3 ( X=F, Cl, Br, I) with halogenides (2003) (0)
Molecular charge distributions in strong magnetic fields: a conceptual and current DFT study (2022) (0)
Mechanochemical Felkin-Anh Model: Achieving Forbidden Reaction Outcomes with Mechanical Force. (2023) (0)
Does Supramolecular Gelation Require an External Trigger? (2022) (0)
Back Cover: Integrating 31P DOSY NMR Spectroscopy and Molecular Mechanics as a Powerful Tool for Unraveling the Chemical Structures of Polyoxomolybdate-Based Amphiphilic Nanohybrids in Aqueous Solution (Chem. Eur. J. 18/2014) (2014) (0)
Understanding the Reactivity of Supported Late Transition Metals on a Bare Anatase (101) Surface: A Periodic Conceptual DFT Investigation. (2022) (0)
Correction to “How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective” (2021) (0)
Cover Feature: Conceptual and Computational DFT‐based In Silico Fragmentation Method for the Identification of Metabolite Mass Spectra (Chemistry ‐ Methods 2/2021) (2021) (0)
Conceptual DFT and Confinement (2021) (0)
Computation of Intrinsic Mechanical Properties of Double Layer Graphene (2012) (0)
Tribute to Paul Geerlings. (2020) (0)
Correlation Energy Density Functional (1998) (0)
Mechanistic Study and Conceptual Chemical Reactivity Analysis of Hydroboration of Carbon Dioxide Catalyzed by a Manganese(I)-PNP-Pincer Complex. (2023) (0)
Heterolytic Splitting of Molecular Hydrogen by Frustrated and Classical Lewis Pairs: A Unified Reactivity Concept (2017) (0)
[Fe4S4] cubane in sulfite reductases: new insights into bonding properties and reactivity. (2022) (0)
A sustainable way of recycling polyamides: dissolution and ammonolysis of polyamides to diamines and diamides using ammonia and biosourced glycerol (2022) (0)
On the differentiability of Lieb's energy density functional (2009) (0)
The Influence of Solvation on Conceptual DFT Properties of Halogen Atoms and Molecules: A QM/MM Study (2012) (0)

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What Schools Are Affiliated With Frank De Proft?

Frank De Proft is affiliated with the following schools:

Pontifical Catholic University of Chile
Andrés Bello National University
Vrije Universiteit Brussel
Ghent University
University of Antwerp
University of Exeter
McMaster University
Durham University