| Year |
Citation |
Score |
| 2021 |
Stuyver T, De Proft F, Geerlings P, Shaik S. Correction to "How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective". Journal of the American Chemical Society. PMID 33761248 DOI: 10.1021/jacs.1c02773 |
0.739 |
|
| 2021 |
Clarys T, Stuyver T, De Proft F, Geerlings P. Extending conceptual DFT to include additional variables: oriented external electric field. Physical Chemistry Chemical Physics : Pccp. 23: 990-1005. PMID 33404573 DOI: 10.1039/d0cp05277a |
0.707 |
|
| 2020 |
Bettens T, Pan S, De Proft F, Geerlings P, Frenking G. Alkaline Earth Metals Activate N2 and CO in Cubic Complexes just like Transition Metals Do: A Conceptual DFT and EDA Study. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32515082 DOI: 10.1002/Chem.202001585 |
0.334 |
|
| 2020 |
Stuyver T, De Proft F, Geerlings P, Shaik S. How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective. Journal of the American Chemical Society. PMID 32366103 DOI: 10.1021/Jacs.0C02390 |
0.771 |
|
| 2020 |
Yu D, Rong C, Lu T, Geerlings P, De Proft F, Alonso M, Liu S. Switching between Hückel and Möbius aromaticity: a density functional theory and information-theoretic approach study. Physical Chemistry Chemical Physics : Pccp. PMID 32057037 DOI: 10.1039/C9Cp06120G |
0.386 |
|
| 2020 |
Bettens T, Alonso M, Geerlings P, Proft FD. The hunt for reactive alkynes in bio-orthogonal click reactions: insights from mechanochemical and conceptual DFT calculations Chemical Science. 11: 1431-1439. DOI: 10.1039/C9Sc04507D |
0.393 |
|
| 2020 |
Geerlings P, Chamorro E, Chattaraj PK, De Proft F, Gázquez JL, Liu S, Morell C, Toro-Labbé A, Vela A, Ayers P. Conceptual density functional theory: status, prospects, issues Theoretical Chemistry Accounts. 139. DOI: 10.1007/S00214-020-2546-7 |
0.363 |
|
| 2020 |
Bettens T, Pan S, Proft FD, Frenking G, Geerlings P. Alkaline Earth Metals Activate N2 and CO in Cubic Complexes Just Like Transition Metals: A Conceptual Density Functional Theory and Energy Decomposition Analysis Study. Chemistry: a European Journal. DOI: 10.1002/Chem.202003969 |
0.356 |
|
| 2019 |
Balawender R, Lesiuk M, De Proft F, Van Alsenoy C, Geerlings P. Exploring chemical space with alchemical derivatives: alchemical transformations of H through Ar and their ions as a proof of concept. Physical Chemistry Chemical Physics : Pccp. PMID 31647077 DOI: 10.1039/C9Cp03935J |
0.417 |
|
| 2019 |
Stuyver T, Chen B, Zeng T, Geerlings P, De Proft F, Hoffmann R. Do Diradicals Behave Like Radicals? Chemical Reviews. PMID 31593450 DOI: 10.1021/Acs.Chemrev.9B00260 |
0.74 |
|
| 2019 |
Yu D, Stuyver T, Rong C, Alonso M, Lu T, De Proft F, Geerlings P, Liu S. Global and local aromaticity of acenes from the information-theoretic approach in density functional reactivity theory. Physical Chemistry Chemical Physics : Pccp. PMID 31389933 DOI: 10.1039/C9Cp01623F |
0.741 |
|
| 2019 |
Bettens T, Alonso M, Geerlings P, De Proft F. Implementing the mechanical force into the conceptual DFT framework: understanding and predicting molecular mechanochemical properties. Physical Chemistry Chemical Physics : Pccp. PMID 30901012 DOI: 10.1039/C8Cp07349J |
0.381 |
|
| 2019 |
Zulueta YA, Geerlings P, Tielens F, Nguyen MT. Influence of Oxygen–Sulfur Exchange on the Structural, Electronic, and Stability Properties of Alkali Hexastannates The Journal of Physical Chemistry C. 123: 24375-24382. DOI: 10.1021/Acs.Jpcc.9B06295 |
0.604 |
|
| 2019 |
Woller T, Geerlings P, Proft FD, Champagne B, Alonso M. Fingerprint of Aromaticity and Molecular Topology on the Photophysical Properties of Octaphyrins Journal of Physical Chemistry C. 123: 7318-7335. DOI: 10.1021/Acs.Jpcc.8B10908 |
0.349 |
|
| 2019 |
Zulueta YA, Geerlings P, Tielens F, Nguyen MT. Lithium- and sodium-ion transport properties of Li2Ti6O13, Na2Ti6O13 and Li2Sn6O13 Journal of Solid State Chemistry. 279: 120930. DOI: 10.1016/J.Jssc.2019.120930 |
0.558 |
|
| 2018 |
Stuyver T, Zeng T, Tsuji Y, Geerlings P, De Proft F. Diradical Character as a Guiding Principle for the Insightful Design of Molecular Nanowires with an Increasing Conductance with Length. Nano Letters. PMID 30346793 DOI: 10.1021/Acs.Nanolett.8B03503 |
0.7 |
|
| 2018 |
Woller T, Geerlings P, De Proft F, Champagne B, Alonso M. Aromaticity as a Guiding Concept for Spectroscopic Features and Nonlinear Optical Properties of Porphyrinoids. Molecules (Basel, Switzerland). 23. PMID 29865191 DOI: 10.3390/Molecules23061333 |
0.344 |
|
| 2018 |
Balawender R, Lesiuk M, De Proft F, Geerlings P. Exploring Chemical Space with Alchemical Derivatives: BN-Simultaneous Substitution Patterns in C60. Journal of Chemical Theory and Computation. PMID 29300479 DOI: 10.1021/Acs.Jctc.7B01114 |
0.361 |
|
| 2018 |
Stuyver T, Perrin M, Geerlings P, De Proft F, Alonso M. Conductance Switching in Expanded Porphyrins through Aromaticity and Topology Changes. Journal of the American Chemical Society. 140: 1313-1326. PMID 29291371 DOI: 10.1021/Jacs.7B09464 |
0.739 |
|
| 2018 |
De Vleeschouwer F, Denayer M, Pinter B, Geerlings P, De Proft F. Characterization of chalcogen bonding interactions via an in-depth conceptual quantum chemical analysis. Journal of Computational Chemistry. 39: 557-572. PMID 29125203 DOI: 10.1002/Jcc.25099 |
0.428 |
|
| 2018 |
Stuyver T, Geerlings P, Proft FD, Alonso M. Toward the Design of Bithermoelectric Switches Journal of Physical Chemistry C. 122: 24436-24444. DOI: 10.1021/Acs.Jpcc.8B07753 |
0.311 |
|
| 2018 |
Stuyver T, Fias S, Geerlings P, Proft FD, Alonso M. Qualitative Insights into the Transport Properties of Hückel/Möbius (Anti)Aromatic Compounds: Application to Expanded Porphyrins Journal of Physical Chemistry C. 122: 19842-19856. DOI: 10.1021/Acs.Jpcc.8B01424 |
0.328 |
|
| 2017 |
Skara G, De Vleeschouwer F, Geerlings P, De Proft F, Pinter B. Heterolytic Splitting of Molecular Hydrogen by Frustrated and Classical Lewis Pairs: A Unified Reactivity Concept. Scientific Reports. 7: 16024. PMID 29167477 DOI: 10.1038/S41598-017-16244-1 |
0.327 |
|
| 2017 |
Pinter B, Geerlings P, Chankisjijev A, Harvey J, De Proft F. Conceptual Insights into DFT Spin State Energetics of Octahedral Transition Metal Complexes through a Density Difference Analysis. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29114944 DOI: 10.1002/Chem.201704657 |
0.327 |
|
| 2017 |
Fias S, Heidar-Zadeh F, Geerlings P, Ayers PW. Chemical transferability of functional groups follows from the nearsightedness of electronic matter. Proceedings of the National Academy of Sciences of the United States of America. 114: 11633-11638. PMID 29078266 DOI: 10.1073/Pnas.1615053114 |
0.371 |
|
| 2017 |
Stuyver T, Blotwijk N, Fias S, Geerlings P, De Proft F. Exploring Electrical Currents through Nanographenes: Visualization and Tuning of the through-Bond Transmission Paths. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 18: 3012-3022. PMID 28815828 DOI: 10.1002/Cphc.201700874 |
0.716 |
|
| 2017 |
Moors SLC, Deraet X, Van Assche G, Geerlings P, De Proft F. Aromatic sulfonation with sulfur trioxide: mechanism and kinetic model. Chemical Science. 8: 680-688. PMID 28451217 DOI: 10.1039/C6Sc03500K |
0.327 |
|
| 2017 |
Güryel S, Alonso M, Hajgató B, Dauphin Y, Van Lier G, Geerlings P, De Proft F. A computational study on the role of noncovalent interactions in the stability of polymer/graphene nanocomposites. Journal of Molecular Modeling. 23: 43. PMID 28154980 DOI: 10.1007/S00894-017-3214-2 |
0.303 |
|
| 2017 |
Stuyver T, Fias S, Proft FD, Geerlings P, Tsuji Y, Hoffmann R. Enhancing the conductivity of molecular electronic devices Journal of Chemical Physics. 146: 92310. DOI: 10.1063/1.4972992 |
0.374 |
|
| 2017 |
Stuyver T, Zeng T, Tsuji Y, Fias S, Geerlings P, De Proft F. Captodative Substitution: A Strategy for Enhancing the Conductivity of Molecular Electronic Devices The Journal of Physical Chemistry C. 122: 3194-3200. DOI: 10.1021/Acs.Jpcc.7B10877 |
0.311 |
|
| 2016 |
Woller T, Contreras-García J, Geerlings P, Proft FD, Alonso M. Understanding the molecular switching properties of octaphyrins Physical Chemistry Chemical Physics. 18: 11885-11900. PMID 26924378 DOI: 10.1039/C5Cp07413D |
0.361 |
|
| 2016 |
Moors SL, Brigou B, Hertsen D, Pinter B, Geerlings P, Van Speybroeck V, Catak S, De Proft F. Influence of Solvation and Dynamics on the Mechanism and Kinetics of Nucleophilic Aromatic Substitution Reactions in Liquid Ammonia. The Journal of Organic Chemistry. 81: 1635-44. PMID 26800020 DOI: 10.1021/Acs.Joc.5B02794 |
0.346 |
|
| 2016 |
Geerlings P, Boisdenghien Z, Proft FD, Fias S. The E = E[N, v] functional and the linear response function: a conceptual DFT viewpoint Theoretical Chemistry Accounts. 135: 213. DOI: 10.1007/S00214-016-1967-9 |
0.301 |
|
| 2015 |
De Proft F, Forquet V, Ourri B, Chermette H, Geerlings P, Morell C. Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory. Physical Chemistry Chemical Physics : Pccp. 17: 9359-68. PMID 25760399 DOI: 10.1039/C4Cp05454G |
0.393 |
|
| 2015 |
Stuyver T, Fias S, De Proft F, Fowler PW, Geerlings P. Conduction of molecular electronic devices: qualitative insights through atom-atom polarizabilities. The Journal of Chemical Physics. 142: 094103. PMID 25747057 DOI: 10.1063/1.4913415 |
0.336 |
|
| 2015 |
Skara G, Pinter B, Top J, Geerlings P, De Proft F, De Vleeschouwer F. Conceptual quantum chemical analysis of bonding and noncovalent interactions in the formation of frustrated Lewis pairs. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 5510-9. PMID 25694108 DOI: 10.1002/Chem.201405891 |
0.362 |
|
| 2015 |
Furtado J, De Proft F, Geerlings P. The noble gases: how their electronegativity and hardness determines their chemistry. The Journal of Physical Chemistry. A. 119: 1339-46. PMID 25662361 DOI: 10.1021/Jp5098876 |
0.383 |
|
| 2015 |
Boisdenghien Z, Fias S, Pieve FD, Proft FD, Geerlings P. The polarisability of atoms and molecules: a comparison between a conceptual density functional theory approach and time-dependent density functional theory Molecular Physics. 113: 1890-1898. DOI: 10.1080/00268976.2015.1021110 |
0.365 |
|
| 2015 |
Stuyver T, Fias S, Proft FD, Geerlings P. Back of the Envelope Selection Rule for Molecular Transmission: A Curly Arrow Approach Journal of Physical Chemistry C. 119: 26390-26400. DOI: 10.1021/Acs.Jpcc.5B10395 |
0.368 |
|
| 2015 |
Stuyver T, Fias S, Proft FD, Geerlings P. The relation between delocalization, long bond order structure count and transmission: An application to molecular wires Chemical Physics Letters. 630: 51-56. DOI: 10.1016/J.Cplett.2015.04.043 |
0.352 |
|
| 2015 |
Alonso M, Pinter B, Woller T, Geerlings P, Proft FD. Scrutinizing ion-π and ion-σ interactions using the noncovalent index and energy decomposition analysis Computational and Theoretical Chemistry. 1053: 150-164. DOI: 10.1016/J.Comptc.2014.09.033 |
0.314 |
|
| 2015 |
Vleeschouwer FD, Chankisjijev A, Geerlings P, Proft FD. Designing Stable Radicals with Highly Electrophilic or Nucleophilic Character: Thiadiazinyl as a Case Study European Journal of Organic Chemistry. 2015: 506-513. DOI: 10.1002/Ejoc.201403198 |
0.337 |
|
| 2014 |
Boisdenghien Z, Fias S, Van Alsenoy C, De Proft F, Geerlings P. Evaluating and interpreting the chemical relevance of the linear response kernel for atoms II: open shell. Physical Chemistry Chemical Physics : Pccp. 16: 14614-24. PMID 24837234 DOI: 10.1039/C4Cp01331J |
0.348 |
|
| 2014 |
Krishtal A, Alsenoy CV, Geerlings P. Evaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method. Journal of Chemical Physics. 140: 184105. PMID 24832251 DOI: 10.1063/1.4873133 |
0.39 |
|
| 2014 |
Alonso M, Woller T, MartÃn-MartÃnez FJ, Contreras-GarcÃa J, Geerlings P, De Proft F. Understanding the fundamental role of Ï€/Ï€, σ/σ, and σ/Ï€ dispersion interactions in shaping carbon-based materials. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 4931-41. PMID 24692007 DOI: 10.1002/Chem.201400107 |
0.337 |
|
| 2014 |
Alonso M, Geerlings P, De Proft F. Exploring the structure-aromaticity relationship in Hückel and Möbius N-fused pentaphyrins using DFT. Physical Chemistry Chemical Physics : Pccp. 16: 14396-407. PMID 24598905 DOI: 10.1039/C3Cp55509G |
0.381 |
|
| 2014 |
Geerlings P, Fias S, Boisdenghien Z, De Proft F. Conceptual DFT: chemistry from the linear response function. Chemical Society Reviews. 43: 4989-5008. PMID 24531142 DOI: 10.1039/C3Cs60456J |
0.383 |
|
| 2014 |
Bogatko S, Cauët E, Geerlings P, De Proft F. On the coupling of solvent characteristics to the electronic structure of solute molecules. Physical Chemistry Chemical Physics : Pccp. 16: 3807-14. PMID 24435016 DOI: 10.1039/C3Cp54944E |
0.312 |
|
| 2014 |
Teale AM, De Proft F, Geerlings P, Tozer DJ. Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach. Physical Chemistry Chemical Physics : Pccp. 16: 14420-34. PMID 24406854 DOI: 10.1039/C3Cp54528H |
0.389 |
|
| 2014 |
Pieve FD, Avendaño-Franco G, Proft FD, Geerlings P. Interstellar condensed (icy) amino acids and precursors: Theoretical absorption and circular dichroism under UV and soft X-ray irradiation Monthly Notices of the Royal Astronomical Society. 440: 494-503. DOI: 10.1093/Mnras/Stu269 |
0.341 |
|
| 2013 |
Balawender R, Welearegay MA, Lesiuk M, De Proft F, Geerlings P. Exploring Chemical Space with the Alchemical Derivatives. Journal of Chemical Theory and Computation. 9: 5327-40. PMID 26592270 DOI: 10.1021/Ct400706G |
0.379 |
|
| 2013 |
Boisdenghien Z, Van Alsenoy C, De Proft F, Geerlings P. Evaluating and Interpreting the Chemical Relevance of the Linear Response Kernel for Atoms. Journal of Chemical Theory and Computation. 9: 1007-15. PMID 26588743 DOI: 10.1021/Ct300861R |
0.367 |
|
| 2013 |
Roos G, Wellens A, Touaibia M, Yamakawa N, Geerlings P, Roy R, Wyns L, Bouckaert J. Validation of Reactivity Descriptors to Assess the Aromatic Stacking within the Tyrosine Gate of FimH. Acs Medicinal Chemistry Letters. 4: 1085-90. PMID 24900609 DOI: 10.1021/Ml400269V |
0.342 |
|
| 2013 |
Pinter B, Van Speybroeck V, Waroquier M, Geerlings P, De Proft F. Trans effect and trans influence: importance of metal mediated ligand-ligand repulsion. Physical Chemistry Chemical Physics : Pccp. 15: 17354-65. PMID 24022294 DOI: 10.1039/C3Cp52383G |
0.362 |
|
| 2013 |
Broeckaert L, Frenking G, Geerlings P, De Proft F. Reactivity of dicoordinated stannylones (Sn0) versus stannylenes (SnII): an investigation using DFT-based reactivity indices. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 3233-47. PMID 23946256 DOI: 10.1002/Cphc.201300596 |
0.39 |
|
| 2013 |
Cauët E, Bogatko S, Liévin J, De Proft F, Geerlings P. Electron-attachment-induced DNA damage: instantaneous strand breaks. The Journal of Physical Chemistry. B. 117: 9669-76. PMID 23869464 DOI: 10.1021/Jp406320G |
0.322 |
|
| 2013 |
Martin-Martinez FJ, Fias S, Van Lier G, De Proft F, Geerlings P. Tuning aromaticity patterns and electronic properties of armchair graphene nanoribbons with chemical edge functionalisation. Physical Chemistry Chemical Physics : Pccp. 15: 12637-47. PMID 23787877 DOI: 10.1039/C3Cp51293B |
0.72 |
|
| 2013 |
Bogatko S, Cauët E, Geerlings P. Improved DFT-based interpretation of ESI-MS of aqueous metal cations. Journal of the American Society For Mass Spectrometry. 24: 926-31. PMID 23595261 DOI: 10.1007/S13361-013-0617-X |
0.31 |
|
| 2013 |
Alonso M, Geerlings P, De Proft F. Conformational control in [22]- and [24]pentaphyrins(1.1.1.1.1) by meso substituents and their N-fusion reaction. The Journal of Organic Chemistry. 78: 4419-31. PMID 23551193 DOI: 10.1021/Jo4003823 |
0.313 |
|
| 2013 |
Fias S, Boisdenghien Z, Stuyver T, Audiffred M, Merino G, Geerlings P, de Proft F. Analysis of aromaticity in planar metal systems using the linear response kernel. The Journal of Physical Chemistry. A. 117: 3556-60. PMID 23534921 DOI: 10.1021/Jp401760J |
0.723 |
|
| 2013 |
De Vleeschouwer F, Chankisjijev A, Yang W, Geerlings P, De Proft F. Pushing the boundaries of intrinsically stable radicals: inverse design using the thiadiazinyl radical as a template. The Journal of Organic Chemistry. 78: 3151-8. PMID 23461465 DOI: 10.1021/Jo400101D |
0.31 |
|
| 2013 |
Roos G, De Proft F, Geerlings P. Electron capture by the thiyl radical and disulfide bond: ligand effects on the reduction potential. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 5050-60. PMID 23426785 DOI: 10.1002/Chem.201203188 |
0.339 |
|
| 2013 |
Fias S, Geerlings P, Ayers P, De Proft F. σ, π aromaticity and anti-aromaticity as retrieved by the linear response kernel. Physical Chemistry Chemical Physics : Pccp. 15: 2882-9. PMID 23337925 DOI: 10.1039/C2Cp43612D |
0.371 |
|
| 2013 |
Alonso M, Geerlings P, De Proft F. Topology switching in [32]heptaphyrins controlled by solvent, protonation, and meso substituents. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 1617-28. PMID 23255381 DOI: 10.1002/Chem.201203295 |
0.35 |
|
| 2013 |
Fias S, Geerlings P, Proft FD. Ring currents and their origin in the modified all-metal aromatics, CAl42- and CGa42- Computational and Theoretical Chemistry. 1022: 108-114. DOI: 10.1016/J.Comptc.2013.08.010 |
0.332 |
|
| 2013 |
Pinter B, Skara G, Hajgató B, Geerlings P, Proft FD. Revealing the Origins of Electrophilic Reactivity and Regioselectivity of Linear Acenes Using Interaction Energy Decomposition Potentials European Journal of Organic Chemistry. 2013: 2994-3004. DOI: 10.1002/Ejoc.201201755 |
0.371 |
|
| 2012 |
Verstraelen T, Pauwels E, De Proft F, Van Speybroeck V, Geerlings P, Waroquier M. Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides. Journal of Chemical Theory and Computation. 8: 661-76. PMID 26596614 DOI: 10.1021/Ct200512E |
0.326 |
|
| 2012 |
Krishtal A, Geldof D, Vanommeslaeghe K, Alsenoy CV, Geerlings P. Evaluating London Dispersion Interactions in DFT: A Nonlocal Anisotropic Buckingham-Hirshfeld Model. Journal of Chemical Theory and Computation. 8: 125-34. PMID 26592875 DOI: 10.1021/Ct200718Y |
0.328 |
|
| 2012 |
De Vleeschouwer F, Yang W, Beratan DN, Geerlings P, De Proft F. Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives. Physical Chemistry Chemical Physics : Pccp. 14: 16002-13. PMID 23089917 DOI: 10.1039/C2Cp42623D |
0.325 |
|
| 2012 |
Kasende OE, Muya JT, Broeckaert L, Maes G, Geerlings P. Theoretical study of the regioselectivity of the interaction of 3-methyl-4-pyrimidone and 1-methyl-2-pyrimidone with Lewis acids. The Journal of Physical Chemistry. A. 116: 8608-14. PMID 22853776 DOI: 10.1021/Jp3038158 |
0.367 |
|
| 2012 |
Alonso M, Geerlings P, de Proft F. Viability of Möbius topologies in [26]- and [28]hexaphyrins. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 10916-28. PMID 22806882 DOI: 10.1002/Chem.201200511 |
0.385 |
|
| 2012 |
Bogatko S, Geerlings P. Factors influencing Al(3+)-dimer speciation and stability from density functional theory calculations. Physical Chemistry Chemical Physics : Pccp. 14: 8058-66. PMID 22569929 DOI: 10.1039/C2Cp40885F |
0.34 |
|
| 2012 |
Martín-Martínez FJ, Fias S, Van Lier G, De Proft F, Geerlings P. Electronic structure and aromaticity of graphene nanoribbons. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 6183-94. PMID 22517565 DOI: 10.1002/Chem.201103977 |
0.732 |
|
| 2012 |
Yang W, Cohen AJ, De Proft F, Geerlings P. Analytical evaluation of Fukui functions and real-space linear response function. The Journal of Chemical Physics. 136: 144110. PMID 22502504 DOI: 10.1063/1.3701562 |
0.373 |
|
| 2012 |
Billiet L, Geerlings P, Messens J, Roos G. The thermodynamics of thiol sulfenylation. Free Radical Biology & Medicine. 52: 1473-85. PMID 22326773 DOI: 10.1016/J.Freeradbiomed.2011.12.029 |
0.353 |
|
| 2012 |
Sablon N, De Proft F, Solà M, Geerlings P. The linear response kernel of conceptual DFT as a measure of aromaticity. Physical Chemistry Chemical Physics : Pccp. 14: 3960-7. PMID 22322586 DOI: 10.1039/C2Cp23372J |
0.331 |
|
| 2012 |
Geerlings P, Ayers PW, Toro-Labbé A, Chattaraj PK, De Proft F. The Woodward-Hoffmann rules reinterpreted by conceptual density functional theory. Accounts of Chemical Research. 45: 683-95. PMID 22283422 DOI: 10.1021/Ar200192T |
0.42 |
|
| 2012 |
Schoonheydt RA, Geerlings P, Pidko EA, Van Santen RA. The framework basicity of zeolites Journal of Materials Chemistry. 22: 18705-18717. DOI: 10.1039/C2Jm31366A |
0.585 |
|
| 2012 |
Broeckaert L, Geerlings P, Růžička A, Willem R, Proft FD. Can Aromatic π-Clouds Complex Divalent Germanium and Tin Compounds? A DFT Study Organometallics. 31: 1605-1617. DOI: 10.1021/Om100903H |
0.404 |
|
| 2012 |
Vleeschouwer FD, Geerlings P, Proft FD. Radical electrophilicities in solvent Theoretical Chemistry Accounts. 131: 1245. DOI: 10.1007/S00214-012-1245-4 |
0.32 |
|
| 2012 |
Correa JV, Jaque P, Geerlings P, Toro-Labbé A. Electronic activity in chelotropic and cycloaddition reactions International Journal of Quantum Chemistry. 112: 2142-2153. DOI: 10.1002/Qua.23192 |
0.349 |
|
| 2012 |
Kersemans K, Sablon N, Geerlings P, Mertens J. Establishment of a kinetic model for the intramolecular catalyzed hydrolysis of [18F]‐benzylfluoride containing amino acid analogues by linking experimental and DFT studies International Journal of Chemical Kinetics. 44: 705-711. DOI: 10.1002/Kin.20720 |
0.326 |
|
| 2011 |
Goossens H, Vervisch K, Catak S, Stanković S, D'hooghe M, De Proft F, Geerlings P, De Kimpe N, Waroquier M, Van Speybroeck V. Reactivity of activated versus nonactivated 2-(bromomethyl)aziridines with respect to sodium methoxide: a combined computational and experimental study. The Journal of Organic Chemistry. 76: 8698-709. PMID 21962428 DOI: 10.1021/Jo201255Z |
0.36 |
|
| 2011 |
Geldof D, Krishtal A, Geerlings P, Alsenoy CV. Partitioning of higher multipole polarizabilities: numerical evaluation of transferability. Journal of Physical Chemistry A. 115: 13096-13103. PMID 21916519 DOI: 10.1021/Jp2076897 |
0.38 |
|
| 2011 |
Gál T, Geerlings P, De Proft F, Torrent-Sucarrat M. A new approach to local hardness. Physical Chemistry Chemical Physics : Pccp. 13: 15003-15. PMID 21792396 DOI: 10.1039/C1Cp21213C |
0.365 |
|
| 2011 |
Muya JT, De Proft F, Geerlings P, Nguyen MT, Ceulemans A. Theoretical study on the regioselectivity of the B80 buckyball in electrophilic and nucleophilic reactions using DFT-based reactivity indices. The Journal of Physical Chemistry. A. 115: 9069-80. PMID 21718058 DOI: 10.1021/Jp2050367 |
0.362 |
|
| 2011 |
Hemelsoet K, De Vleeschouwer F, Van Speybroeck V, De Proft F, Geerlings P, Waroquier M. Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 1100-8. PMID 21438107 DOI: 10.1002/Cphc.201000788 |
0.428 |
|
| 2011 |
Cárdenas C, Ayers P, De Proft F, Tozer DJ, Geerlings P. Should negative electron affinities be used for evaluating the chemical hardness? Physical Chemistry Chemical Physics : Pccp. 13: 2285-93. PMID 21113528 DOI: 10.1039/C0Cp01785J |
0.391 |
|
| 2011 |
Geerlings P, Borgoo A. Information carriers and (reading them through) information theory in quantum chemistry. Physical Chemistry Chemical Physics : Pccp. 13: 911-22. PMID 21109896 DOI: 10.1039/C0Cp01046D |
0.335 |
|
| 2011 |
Hajgató B, De Proft F, Szieberth D, Tozer DJ, Deleuze MS, Geerlings P, Nyulászi L. Bonding in negative ions: the role of d orbitals in the heavy analogues of pyridine and furan radical anions. Physical Chemistry Chemical Physics : Pccp. 13: 1663-8. PMID 21103522 DOI: 10.1039/C0Cp01151G |
0.356 |
|
| 2011 |
Krishtal A, Geldof D, Alsenoy CV, Vannomeslaeghe K, Geerlings P. Importance of anisotropy in the evaluation of dispersion interactions Physical Review A. 83. DOI: 10.1103/Physreva.83.024501 |
0.334 |
|
| 2011 |
Bogatko S, Cauët E, Geerlings P. Influence of F− Coordination on Al3+ Hydrolysis Reactions from Density Functional Theory Calculations The Journal of Physical Chemistry C. 115: 6910-6921. DOI: 10.1021/Jp112076R |
0.356 |
|
| 2011 |
Borgoo A, Geerlings P, Sen KD. Defining statistical relative complexity measure: Application to diversity in atoms Physics Letters A. 375: 3829-3833. DOI: 10.1016/J.Physleta.2011.09.031 |
0.325 |
|
| 2011 |
Fievez T, De Proft F, Geerlings P, Weckhuysen BM, Havenith RWA. Conceptual chemistry approach towards the support effect in supported vanadium oxides: Valence bond calculations on the ionicity of vanadium catalysts Catalysis Today. 177: 3-11. DOI: 10.1016/J.Cattod.2011.06.026 |
0.322 |
|
| 2011 |
Fievez T, Pinter B, Geerlings P, Bickelhaupt FM, De Proft F. Regioselectivity in electrophilic aromatic substitution: Insights from interaction energy decomposition potentials European Journal of Organic Chemistry. 2958-2968. DOI: 10.1002/Ejoc.201001318 |
0.349 |
|
| 2010 |
Moens J, De Proft F, Geerlings P. A density functional theory study on ligand additive effects on redox potentials. Physical Chemistry Chemical Physics : Pccp. 12: 13174-81. PMID 20820582 DOI: 10.1039/C0Cp00667J |
0.329 |
|
| 2010 |
Moens J, Seidel R, Geerlings P, Faubel M, Winter B, Blumberger J. Energy levels and redox properties of aqueous Mn(2+/3+) from photoemission spectroscopy and density functional molecular dynamics simulation. The Journal of Physical Chemistry. B. 114: 9173-82. PMID 20666394 DOI: 10.1021/Jp101527V |
0.365 |
|
| 2010 |
De Vleeschouwer F, Jaque P, Geerlings P, Toro-Labbé A, De Proft F. Regioselectivity of radical additions to substituted alkenes: insight from conceptual density functional theory. The Journal of Organic Chemistry. 75: 4964-74. PMID 20614876 DOI: 10.1021/Jo100503E |
0.363 |
|
| 2010 |
Bogatko S, Moens J, Geerlings P. Cooperativity in Al3+ hydrolysis reactions from density functional theory calculations. The Journal of Physical Chemistry. A. 114: 7791-9. PMID 20597555 DOI: 10.1021/Jp102787E |
0.366 |
|
| 2010 |
Torrent-Sucarrat M, De Proft F, Ayers PW, Geerlings P. On the applicability of local softness and hardness. Physical Chemistry Chemical Physics : Pccp. 12: 1072-80. PMID 20094672 DOI: 10.1039/B919471A |
0.363 |
|
| 2010 |
Janssens S, Bultinck P, Borgoo A, Van Alsenoy C, Geerlings P. Alternative Kullback-Leibler information entropy for enantiomers. The Journal of Physical Chemistry. A. 114: 640-5. PMID 20055522 DOI: 10.1021/Jp9081883 |
0.306 |
|
| 2010 |
Roos G, Geerlings P, Messens J. The conserved active site tryptophan of thioredoxin has no effect on its redox properties. Protein Science : a Publication of the Protein Society. 19: 190-4. PMID 19902501 DOI: 10.1002/Pro.269 |
0.318 |
|
| 2010 |
Sablon N, Proft FD, Geerlings P. The Linear Response Kernel: Inductive and Resonance Effects Quantified Journal of Physical Chemistry Letters. 1: 1228-1234. DOI: 10.1021/Jz1002132 |
0.407 |
|
| 2010 |
Sablon N, De Proft F, Ayers PW, Geerlings P. Computing second-order functional derivatives with respect to the external potential Journal of Chemical Theory and Computation. 6: 3671-3680. DOI: 10.1021/Ct1004577 |
0.373 |
|
| 2010 |
Vleeschouwer FD, Proft FD, Geerlings P. Conceptual density functional theory based intrinsic radical stabilities: Application to substituted silylenes and p-benzynes Journal of Molecular Structure-Theochem. 943: 94-102. DOI: 10.1016/J.Theochem.2009.11.004 |
0.337 |
|
| 2010 |
Sablon N, Proft FD, Geerlings P. The linear response kernel of conceptual DFT as a measure of electron delocalisation Chemical Physics Letters. 498: 192-197. DOI: 10.1016/J.Cplett.2010.08.031 |
0.363 |
|
| 2010 |
Sablon N, Mastalerz R, De Proft F, Geerlings P, Reiher M. Relativistic effects on the Fukui function Theoretical Chemistry Accounts. 127: 195-202. DOI: 10.1007/S00214-009-0722-X |
0.394 |
|
| 2010 |
Figeys HP, Geerlings P, Alsenoy Cv. Correlation Corrections to the Molecular Dipole Moment of Closed Shell Molecules via Møller-Plesset Perturbation Theory Bulletin Des SociéTéS Chimiques Belges. 87: 349-357. DOI: 10.1002/Bscb.19780870504 |
0.345 |
|
| 2010 |
Figeys HP, Geerlings P, Alsenoy Cv. A Self‐Consistent Field Molecular Orbital Theory With “Intermediate Neglect of Differential Overlap”, Based on the Atomic Valence State Concept Bulletin Des SociéTéS Chimiques Belges. 84: 145-158. DOI: 10.1002/Bscb.19750840305 |
0.399 |
|
| 2009 |
Morell C, Labet V, Grand A, Ayers PW, De Proft F, Geerlings P, Chermette H. Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential. Journal of Chemical Theory and Computation. 5: 2274-83. PMID 26616614 DOI: 10.1021/Ct900248A |
0.351 |
|
| 2009 |
Sablon N, Proft FD, Geerlings P. Molecular Orbital-Averaged Fukui Function for the Reactivity Description of Alkaline Earth Metal Oxide Clusters. Journal of Chemical Theory and Computation. 5: 1245-53. PMID 26609715 DOI: 10.1021/Ct9000312 |
0.346 |
|
| 2009 |
Gál T, Ayers PW, De Proft F, Geerlings P. Nonuniqueness of magnetic fields and energy derivatives in spin-polarized density functional theory. The Journal of Chemical Physics. 131: 154114. PMID 20568854 DOI: 10.1063/1.3233717 |
0.303 |
|
| 2009 |
Hajgato B, Szieberth D, Geerlings P, Proft FD, Deleuze M. A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes Journal of Chemical Physics. 131: 224321-224321. PMID 20001050 DOI: 10.1063/1.3270190 |
0.356 |
|
| 2009 |
Osuna S, Torrent-Sucarrat M, Ewels CP, Solà M, Geerlings P, Van Lier G. Local aromaticity of pristine and fluorinated carbon nanotubes. Journal of Nanoscience and Nanotechnology. 9: 6078-83. PMID 19908497 DOI: 10.1166/Jnn.2009.1570 |
0.301 |
|
| 2009 |
Roos G, Geerlings P, Messens J. Enzymatic catalysis: the emerging role of conceptual density functional theory. The Journal of Physical Chemistry. B. 113: 13465-75. PMID 19754087 DOI: 10.1021/Jp9034584 |
0.374 |
|
| 2009 |
Uğur I, De Vleeschouwer F, Tüzün N, Aviyente V, Geerlings P, Liu S, Ayers PW, De Proft F. Cyclopolymerization reactions of diallyl monomers: exploring electronic and steric effects using DFT reactivity indices. The Journal of Physical Chemistry. A. 113: 8704-11. PMID 19719316 DOI: 10.1021/Jp903371B |
0.364 |
|
| 2009 |
Roos G, Foloppe N, Van Laer K, Wyns L, Nilsson L, Geerlings P, Messens J. How thioredoxin dissociates its mixed disulfide. Plos Computational Biology. 5: e1000461. PMID 19675666 DOI: 10.1371/Journal.Pcbi.1000461 |
0.31 |
|
| 2009 |
Van Lier G, De Vleeschouwer F, De Pril P, Geerlings P. Theoretical prediction of the solubility of fluorinated C(60). Physical Chemistry Chemical Physics : Pccp. 11: 5175-9. PMID 19562151 DOI: 10.1039/B820747J |
0.313 |
|
| 2009 |
De Vleeschouwer F, Toro-Labbé A, Gutiérrez-Oliva S, Van Speybroeck V, Waroquier M, Geerlings P, De Proft F. Reversibility from DFT-based reactivity indices: intramolecular side reactions in the polymerization of poly(vinyl chloride). The Journal of Physical Chemistry. A. 113: 7899-908. PMID 19522492 DOI: 10.1021/Jp900884Z |
0.356 |
|
| 2009 |
Krishtal A, Vanommeslaeghe K, Olasz A, Veszprémi T, Van Alsenoy C, Geerlings P. Accurate interaction energies at density functional theory level by means of an efficient dispersion correction. The Journal of Chemical Physics. 130: 174101. PMID 19425763 DOI: 10.1063/1.3126248 |
0.381 |
|
| 2009 |
Borgoo A, Tozer DJ, Geerlings P, De Proft F. Confinement effects on excitation energies and regioselectivity as probed by the Fukui function and the molecular electrostatic potential. Physical Chemistry Chemical Physics : Pccp. 11: 2862-8. PMID 19421500 DOI: 10.1039/B820114E |
0.415 |
|
| 2009 |
Borgoo A, Jaque P, Toro-Labbé A, Van Alsenoy C, Geerlings P. Analyzing Kullback-Leibler information profiles: an indication of their chemical relevance. Physical Chemistry Chemical Physics : Pccp. 11: 476-82. PMID 19283264 DOI: 10.1039/B814533D |
0.319 |
|
| 2009 |
Jaque P, Toro-Labbé A, Geerlings P, De Proft F. Theoretical study of the regioselectivity of [2 + 2] photocycloaddition reactions of acrolein with olefins. The Journal of Physical Chemistry. A. 113: 332-44. PMID 19072329 DOI: 10.1021/Jp807754F |
0.367 |
|
| 2009 |
Fievez T, Weckhuysen BM, Geerlings P, Proft FD. Chemical Reactivity Indices as a Tool for Understanding the Support-Effect in Supported Metal Oxide Catalysts The Journal of Physical Chemistry C. 113: 19905-19912. DOI: 10.1021/Jp903913M |
0.313 |
|
| 2009 |
Howard I, Borgoo A, Geerlings P, Sen K. Comparative characterization of two-electron wavefunctions using information-theory measures Physics Letters A. 373: 3277-3280. DOI: 10.1016/J.Physleta.2009.07.012 |
0.324 |
|
| 2009 |
Correa JV, Jaque P, Oláh J, Toro-Labbé A, Geerlings P. Nucleophilicity and electrophilicity of silylenes from a molecular electrostatic potential and dual descriptor perspectives Chemical Physics Letters. 470: 180-186. DOI: 10.1016/J.Cplett.2009.01.054 |
0.349 |
|
| 2008 |
Fievez T, Sablon N, De Proft F, Ayers PW, Geerlings P. Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor. Journal of Chemical Theory and Computation. 4: 1065-72. PMID 26636360 DOI: 10.1021/Ct800027E |
0.307 |
|
| 2008 |
Broeckaert L, Moens J, Roos G, De Proft F, Geerlings P. Intrinsic nucleofugality scale within the framework of density functional reactivity theory. The Journal of Physical Chemistry. A. 112: 12164-71. PMID 18975874 DOI: 10.1021/Jp802846Q |
0.366 |
|
| 2008 |
De Vleeschouwer F, Van Speybroeck V, Waroquier M, Geerlings P, De Proft F. An intrinsic radical stability scale from the perspective of bond dissociation enthalpies: a companion to radical electrophilicities. The Journal of Organic Chemistry. 73: 9109-20. PMID 18937409 DOI: 10.1021/Jo802018B |
0.366 |
|
| 2008 |
Janssens S, Borgoo A, Van Alsenoy C, Geerlings P. Information theoretical study of chirality: enantiomers with one and two asymmetric centra. The Journal of Physical Chemistry. A. 112: 10560-9. PMID 18823104 DOI: 10.1021/Jp711895T |
0.337 |
|
| 2008 |
Chamorro E, Pérez P, Duque M, De Proft F, Geerlings P. Dual descriptors within the framework of spin-polarized density functional theory. The Journal of Chemical Physics. 129: 064117. PMID 18715061 DOI: 10.1063/1.2965594 |
0.316 |
|
| 2008 |
Geerlings P, De Proft F. Conceptual DFT: the chemical relevance of higher response functions. Physical Chemistry Chemical Physics : Pccp. 10: 3028-42. PMID 18688366 DOI: 10.1039/B717671F |
0.415 |
|
| 2008 |
Torrent-Sucarrat M, De Proft F, Geerlings P, Ayers PW. Do the local softness and hardness indicate the softest and hardest regions of a molecule? Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 8652-60. PMID 18671307 DOI: 10.1002/Chem.200800570 |
0.307 |
|
| 2008 |
Moens J, Jaque P, De Proft F, Geerlings P. The study of redox reactions on the basis of conceptual DFT principles: EEM and vertical quantities. The Journal of Physical Chemistry. A. 112: 6023-31. PMID 18543893 DOI: 10.1021/Jp711652A |
0.371 |
|
| 2008 |
Mignon P, Pidko EA, Van Santen RA, Geerlings P, Schoonheydt RA. Understanding the reactivity and basicity of zeolites: a periodic DFT study of the disproportionation of N(2)O(4) on alkali-cation-exchanged zeolite Y. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 5168-77. PMID 18438768 DOI: 10.1002/Chem.200701799 |
0.562 |
|
| 2008 |
Borgoo A, Tozer DJ, Geerlings P, De Proft F. Influence of confinement on atomic and molecular reactivity indicators in DFT. Physical Chemistry Chemical Physics : Pccp. 10: 1406-10. PMID 18309396 DOI: 10.1039/B716727J |
0.399 |
|
| 2008 |
Pintér B, Proft FD, Veszprémi T, Geerlings P. Theoretical study of the orientation rules in photonucleophilic aromatic substitutions. Journal of Organic Chemistry. 73: 1243-1252. PMID 18215057 DOI: 10.1021/Jo701392M |
0.377 |
|
| 2008 |
Cárdenas C, De Proft F, Chamorro E, Fuentealba P, Geerlings P. Theoretical study of the surface reactivity of alkaline earth oxides: local density of states evaluation of the local softness. The Journal of Chemical Physics. 128: 034708. PMID 18205519 DOI: 10.1063/1.2819239 |
0.335 |
|
| 2008 |
Torrent-Sucarrat M, Salvador P, Solà M, Geerlings P. The hardness kernel as the basis for global and local reactivity indices. Journal of Computational Chemistry. 29: 1064-72. PMID 18044700 DOI: 10.1002/Jcc.20866 |
0.363 |
|
| 2008 |
Pidko EA, Mignon P, Geerlings P, Schoonheydt RA, Van Santen RA. A periodic DFT study of N2O4 disproportionation on alkali-exchanged zeolites X Journal of Physical Chemistry C. 112: 5510-5519. DOI: 10.1021/Jp077063P |
0.571 |
|
| 2008 |
Howard I, Sen K, Borgoo A, Geerlings P. Characterization of the Chandrasekhar correlated two-electron wavefunction using Fisher, Shannon and statistical complexity information measures Physics Letters A. 372: 6321-6324. DOI: 10.1016/J.Physleta.2008.07.080 |
0.321 |
|
| 2008 |
Borgoo A, Geerlings P, Sen KD. Electron density and Fisher information of Dirac-Fock atoms Physics Letters A. 372: 5106-5109. DOI: 10.1016/J.Physleta.2008.05.072 |
0.347 |
|
| 2008 |
Mignon P, Pidko EA, Van Santen RA, Geerlings P, Schoonheydt RA. ChemInform Abstract: Understanding the Reactivity and Basicity of Zeolites: A Periodic DFT Study of the Disproportionation of N2O4on Alkali-Cation-Exchanged Zeolite Y. Cheminform. 39. DOI: 10.1002/chin.200832002 |
0.478 |
|
| 2007 |
Olasz A, Vanommeslaeghe K, Krishtal A, Veszprémi T, Van Alsenoy C, Geerlings P. The use of atomic intrinsic polarizabilities in the evaluation of the dispersion energy. The Journal of Chemical Physics. 127: 224105. PMID 18081388 DOI: 10.1063/1.2805391 |
0.361 |
|
| 2007 |
Sablon N, De Proft F, Geerlings P, Tozer DJ. On the position of the potential wall in DFT temporary anion calculations. Physical Chemistry Chemical Physics : Pccp. 9: 5880-4. PMID 17989795 DOI: 10.1039/B711428A |
0.418 |
|
| 2007 |
Olah J, Veszprémi T, De Proft F, Geerlings P. Silylenes: a unified picture of their stability, acid-base and spin properties, nucleophilicity, and electrophilicity via computational and conceptual density functional theory. The Journal of Physical Chemistry. A. 111: 10815-23. PMID 17915835 DOI: 10.1021/Jp067742K |
0.368 |
|
| 2007 |
Moens J, Roos G, Jaque P, De Proft F, Geerlings P. Can electrophilicity act as a measure of the redox potential of first-row transition metal ions? Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 9331-43. PMID 17763489 DOI: 10.1002/Chem.200700547 |
0.345 |
|
| 2007 |
Ayers PW, Morell C, De Proft F, Geerlings P. Understanding the Woodward-Hoffmann rules by using changes in electron density. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 8240-7. PMID 17639522 DOI: 10.1002/Chem.200700365 |
0.412 |
|
| 2007 |
Borgoo A, Torrent-Sucarrat M, Proft FD, Geerlings P. Quantum similarity study of atoms: A bridge between hardness and similarity indices Journal of Chemical Physics. 126: 234104-234104. PMID 17600401 DOI: 10.1063/1.2741536 |
0.354 |
|
| 2007 |
Sablon N, De Proft F, Ayers PW, Geerlings P. Computing Fukui functions without differentiating with respect to electron number. II. Calculation of condensed molecular Fukui functions. The Journal of Chemical Physics. 126: 224108. PMID 17581045 DOI: 10.1063/1.2736698 |
0.382 |
|
| 2007 |
Ayers PW, De Proft F, Borgoo A, Geerlings P. Computing Fukui functions without differentiating with respect to electron number. I. Fundamentals. The Journal of Chemical Physics. 126: 224107. PMID 17581044 DOI: 10.1063/1.2736697 |
0.371 |
|
| 2007 |
Moens J, Geerlings P, Roos G. A conceptual DFT approach for the evaluation and interpretation of redox potentials. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 8174-84. PMID 17506046 DOI: 10.1002/Chem.200601896 |
0.393 |
|
| 2007 |
Janssens S, Van Alsenoy C, Geerlings P. Molecular quantum similarity and chirality: enantiomers with two asymmetric centra. The Journal of Physical Chemistry. A. 111: 3143-51. PMID 17394298 DOI: 10.1021/Jp070479I |
0.36 |
|
| 2007 |
De Proft F, Sablon N, Tozer DJ, Geerlings P. Calculation of negative electron affinity and aqueous anion hardness using kohn-Sham HOMO and LUMO energies. Faraday Discussions. 135: 151-9; discussion 23. PMID 17328427 DOI: 10.1039/B605302P |
0.395 |
|
| 2007 |
Torrent-Sucarrat M, Geerlings P, Luis JM. Imaginary vibrational modes in polycyclic aromatic hydrocarbons: a challenging test for the hardness profiles. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 1065-70. PMID 17315253 DOI: 10.1002/Cphc.200700011 |
0.323 |
|
| 2007 |
Borgoo A, Godefroid M, Indelicato P, Proft FD, Geerlings P. Quantum similarity study of atomic density functions: insights from information theory and the role of relativistic effects. Journal of Chemical Physics. 126: 44102. PMID 17286457 DOI: 10.1063/1.2428295 |
0.373 |
|
| 2007 |
Pintér B, De Proft F, Van Speybroeck V, Hemelsoet K, Waroquier M, Chamorro E, Veszprémi T, Geerlings P. Spin-polarized conceptual density functional theory study of the regioselectivity in ring closures of radicals. The Journal of Organic Chemistry. 72: 348-56. PMID 17221949 DOI: 10.1021/Jo0613885 |
0.373 |
|
| 2007 |
Torrent-Sucarrat M, Salvador P, Geerlings P, Solà M. On the quality of the hardness kernel and the Fukui function to evaluate the global hardness. Journal of Computational Chemistry. 28: 574-83. PMID 17186480 DOI: 10.1002/Jcc.20535 |
0.374 |
|
| 2007 |
Mignon P, Geerlings P, Schoonheydt R. Understanding the concept of basicity in zeolites. A DFT study of the methylation of Al-O-Si bridging oxygen atoms. The Journal of Physical Chemistry. B. 110: 24947-54. PMID 17149916 DOI: 10.1021/Jp064762D |
0.566 |
|
| 2007 |
Doneux T, Tielens F, Geerlings P, Buess-Herman C. Experimental and density functional theory study of the vibrational properties of 2-mercaptobenzimidazole in interaction with gold. The Journal of Physical Chemistry. A. 110: 11346-52. PMID 17004745 DOI: 10.1021/Jp061582V |
0.653 |
|
| 2007 |
Ayers PW, De Proft F, Geerlings P. Comparison of the utility of the shape function and electron density for predicting periodic properties: Atomic ionization potentials Physical Review A. 75. DOI: 10.1103/Physreva.75.012508 |
0.366 |
|
| 2007 |
Mignon P, Geerlings P, Schoonheydt R. Oxygen Basicity in Alkaline Cation-Exchanged Zeolite and the Effect of Isomorphous Substitution. Use of Hard Descriptors The Journal of Physical Chemistry C. 111: 12376-12382. DOI: 10.1021/Jp072609T |
0.577 |
|
| 2007 |
Geerlings P, Proft FD, Ayers PW. Chapter 1 Chemical reactivity and the shape function Theoretical and Computational Chemistry. 19: 1-17. DOI: 10.1016/S1380-7323(07)80002-1 |
0.4 |
|
| 2007 |
Borgoo A, Proft FD, Geerlings P, Sen KD. Complexity of Dirac–Fock atom increases with atomic number Chemical Physics Letters. 444: 186-191. DOI: 10.1016/J.Cplett.2007.07.003 |
0.308 |
|
| 2007 |
Chattaraj PK, Roy DR, Geerlings P, Torrent-Sucarrat M. Local hardness: a critical account Theoretical Chemistry Accounts. 118: 923-930. DOI: 10.1007/S00214-007-0373-8 |
0.312 |
|
| 2006 |
Vanommeslaeghe K, Mignon P, Loverix S, Tourwé D, Geerlings P. Influence of Stacking on the Hydrogen Bond Donating Potential of Nucleic Bases. Journal of Chemical Theory and Computation. 2: 1444-1452. PMID 26626852 DOI: 10.1021/Ct600150N |
0.337 |
|
| 2006 |
Torrent-Sucarrat M, Geerlings P. Analogies and differences between two ways to evaluate the global hardness. The Journal of Chemical Physics. 125: 244101. PMID 17199334 DOI: 10.1063/1.2406072 |
0.331 |
|
| 2006 |
De Proft F, Ayers PW, Fias S, Geerlings P. Woodward-Hoffmann rules in density functional theory: initial hardness response. The Journal of Chemical Physics. 125: 214101. PMID 17166009 DOI: 10.1063/1.2387953 |
0.345 |
|
| 2006 |
Janssens S, Boon G, Geerlings P. Molecular quantum similarity of enantiomers: substituted allenes. Journal of Physical Chemistry A. 110: 9267-9272. PMID 16854043 DOI: 10.1021/Jp061312C |
0.371 |
|
| 2006 |
Safi B, Mertens J, Proft FD, Geerlings P. A computational and conceptual density functional theory study of the properties of Re and Tc tricarbonyl complexes. Journal of Physical Chemistry A. 110: 9240-9246. PMID 16854039 DOI: 10.1021/Jp062532T |
0.327 |
|
| 2006 |
Leyssens T, Geerlings P, Peeters D. A group electronegativity equalization scheme including external potential effects. The Journal of Physical Chemistry. A. 110: 8872-9. PMID 16836451 DOI: 10.1021/Jp057477N |
0.369 |
|
| 2006 |
Mandado M, Alsenoy CV, Geerlings P, Proft FD, Mosquera RA. Hartree–Fock Energy Partitioning in Terms of Hirshfeld Atoms Chemphyschem. 7: 1294-1305. PMID 16700090 DOI: 10.1002/Cphc.200500606 |
0.356 |
|
| 2006 |
Özen AS, Proft FD, Aviyente V, Geerlings P. Interpretation of hydrogen bonding in the weak and strong regions using conceptual DFT descriptors Journal of Physical Chemistry A. 110: 5860-5868. PMID 16640382 DOI: 10.1021/Jp0568374 |
0.325 |
|
| 2006 |
Boon G, Alsenoy CV, Proft FD, Bultinck P, Geerlings P. Study of molecular quantum similarity of enantiomers of amino acids. Journal of Physical Chemistry A. 110: 5114-5120. PMID 16610833 DOI: 10.1021/Jp060226+ |
0.34 |
|
| 2006 |
Roos G, Loverix S, Brosens E, Van Belle K, Wyns L, Geerlings P, Messens J. The activation of electrophile, nucleophile and leaving group during the reaction catalysed by pI258 arsenate reductase. Chembiochem : a European Journal of Chemical Biology. 7: 981-9. PMID 16607668 DOI: 10.1002/Cbic.200500507 |
0.358 |
|
| 2006 |
Geerlings P, Vos AM, Schoonheydt RA. A computational and conceptual DFT approach to the kinetics of acid zeolite catalyzed electrophilic aromatic substitution reactions Journal of Molecular Structure: Theochem. 762: 69-78. DOI: 10.1016/J.Theochem.2005.10.050 |
0.559 |
|
| 2006 |
Vos AM, Mignon P, Geerlings P, Thibault-Starzyk F, Schoonheydt RA. Probing the basicity of zeolite frameworks with N2O 4: A DFT approach Microporous and Mesoporous Materials. 90: 370-376. DOI: 10.1016/J.Micromeso.2005.11.037 |
0.553 |
|
| 2006 |
Tielens F, Andrés J, Chau T, de Bocarmé TV, Kruse N, Geerlings P. Molecular oxygen adsorption on electropositive nano gold tips Chemical Physics Letters. 421: 433-438. DOI: 10.1016/J.Cplett.2006.02.006 |
0.58 |
|
| 2006 |
Bartha F, Howard IA, Geerlings P, Van Alsenoy C, Vanderzande D, Cleij TJ, Bogár F. Density functional crystal orbital study of cyano-substituted poly(para-Phenylene-Vinylene) and poly(Quinoxaline-Vinylene) International Journal of Quantum Chemistry. 106: 1912-1923. DOI: 10.1002/Qua.20937 |
0.364 |
|
| 2006 |
Loverix S, Versees W, Steyaert J, Geerlings P. Quantum chemical study of leaving group activation in T. vivax nucleoside hydrolase International Journal of Quantum Chemistry. 106: 565-570. DOI: 10.1002/Qua.20785 |
0.321 |
|
| 2006 |
Blajiev O, Terryn H, Hubin A, Soukupova L, Geerlings P. Adsorption of some benzohydroxamic acid derivatives on copper oxide: assignment and interpretation of SERS spectra Journal of Raman Spectroscopy. 37: 777-788. DOI: 10.1002/Jrs.1498 |
0.343 |
|
| 2005 |
Tielens F, Andrés J, Van Brussel M, Buess-Hermann C, Geerlings P. DFT study of oxygen adsorption on modified nanostructured gold pyramids. The Journal of Physical Chemistry. B. 109: 7624-30. PMID 16851883 DOI: 10.1021/Jp0501897 |
0.582 |
|
| 2005 |
Proft Fd, Fias S, Alsenoy CV, Geerlings P. Spin-polarized conceptual density functional theory study of the regioselectivity in the [2+2] photocycloaddition of enones to substituted alkenes. Journal of Physical Chemistry A. 109: 6335-6343. PMID 16833976 DOI: 10.1021/Jp050773F |
0.35 |
|
| 2005 |
Torrent-Sucarrat M, De Proft F, Geerlings P. Stiffness and Raman intensity: a conceptual and computational DFT study. The Journal of Physical Chemistry. A. 109: 6071-6. PMID 16833943 DOI: 10.1021/Jp044150Y |
0.301 |
|
| 2005 |
Giju KT, De Proft F, Geerlings P. 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). The Journal of Physical Chemistry. A. 109: 2925-36. PMID 16833611 DOI: 10.1021/Jp050463X |
0.359 |
|
| 2005 |
Safi B, Mertens J, De Proft F, Alberto R, Geerlings P. Relative stability of mixed [3 + 1] Tc and Re complexes: a computational and conceptual DFT study. The Journal of Physical Chemistry. A. 109: 1944-51. PMID 16833528 DOI: 10.1021/Jp045448R |
0.317 |
|
| 2005 |
Oláh J, Proft FD, Veszprémi T, Geerlings P. Hard-soft acid-base interactions of silylenes and germylenes. Journal of Physical Chemistry A. 109: 1608-1615. PMID 16833484 DOI: 10.1021/Jp0468556 |
0.34 |
|
| 2005 |
Roos G, De Proft F, Geerlings P. Gas-phase stability of tetrahedral multiply charged anions: a conceptual and computational DFT study. The Journal of Physical Chemistry. A. 109: 652-8. PMID 16833392 DOI: 10.1021/Jp046207M |
0.372 |
|
| 2005 |
Leyssens T, Geerlings P, Peeters D. The importance of the external potential on group electronegativity. The Journal of Physical Chemistry. A. 109: 9882-9. PMID 16833304 DOI: 10.1021/Jp053068F |
0.348 |
|
| 2005 |
Balawender R, Geerlings P. DFT-based chemical reactivity indices in the Hartree-Fock method. II. Fukui function, chemical potential, and hardness Journal of Chemical Physics. 123: 124103-124103. PMID 16392471 DOI: 10.1063/1.2012330 |
0.418 |
|
| 2005 |
Balawender R, Geerlings P. Density-functional theory-based chemical reactivity indices in the Hartree-Fock method. I. Unrestricted Hartree-Fock method for a noninteger number of electrons. Journal of Chemical Physics. 123: 124102-124102. PMID 16392470 DOI: 10.1063/1.2012329 |
0.359 |
|
| 2005 |
Chamorro E, De Proft F, Geerlings P. Hardness and softness reactivity kernels within the spin-polarized density-functional theory. The Journal of Chemical Physics. 123: 154104. PMID 16252939 DOI: 10.1063/1.2072907 |
0.324 |
|
| 2005 |
Chamorro E, De Proft F, Geerlings P. Generalized nuclear Fukui functions in the framework of spin-polarized density-functional theory. The Journal of Chemical Physics. 123: 084104. PMID 16164279 DOI: 10.1063/1.1996576 |
0.383 |
|
| 2005 |
Mignon P, Loverix S, Steyaert J, Geerlings P. Influence of the π–π interaction on the hydrogen bonding capacity of stacked DNA/RNA bases Nucleic Acids Research. 33: 1779-1789. PMID 15788750 DOI: 10.1093/Nar/Gki317 |
0.364 |
|
| 2005 |
Lier GV, Cases M, Ewels CP, Taylor R, Geerlings P. Theoretical study of the addition patterns of C60 fluorination: C60Fn (n = 1-60). Journal of Organic Chemistry. 70: 1565-1579. PMID 15730275 DOI: 10.1021/Jo0483872 |
0.363 |
|
| 2005 |
Marie O, Malicki N, Pommier C, Massiani P, Vos A, Schoonheydt R, Geerlings P, Henriques C, Thibault-Starzyk F. NO2 disproportionation for the IR characterisation of basic zeolites. Chemical Communications (Cambridge, England). 1049-51. PMID 15719112 DOI: 10.1039/B414664F |
0.53 |
|
| 2005 |
Loverix S, Geerlings P, McNaughton M, Augustyms K, Vandemeulebroucke A, Steyaert J, Versées W. Substrate-assisted leaving group activation in enzyme-catalyzed N-glycosidic bond cleavage Journal of Biological Chemistry. 280: 14799-14802. PMID 15695817 DOI: 10.1074/Jbc.M413231200 |
0.345 |
|
| 2005 |
Howard IA, Sen KD, Geerlings P, March NH. Force −∂Vxc/∂rassociated with the exchange-correlation potentialVxc(r) in the neutral Ne atom Journal of Physics B: Atomic, Molecular and Optical Physics. 38: 1705-1717. DOI: 10.1088/0953-4075/38/11/012 |
0.33 |
|
| 2005 |
Thibault-Starzyk F, Marie O, Malicki N, Vos A, Schoonheydt R, Geerlings P, Henriques C, Pommier C, Massiani P. NO+: Infrared probe for basic zeolites Studies in Surface Science and Catalysis. 158: 663-670. DOI: 10.1016/S0167-2991(05)80398-2 |
0.534 |
|
| 2005 |
Boon G, Alsenoy CV, Proft FD, Bultinck P, Geerlings P. Molecular quantum similarity of enantiomers of amino acids: a case study Journal of Molecular Structure-Theochem. 727: 49-56. DOI: 10.1016/J.Theochem.2005.02.012 |
0.338 |
|
| 2005 |
Sen KD, Proft FD, Borgoo A, Geerlings P. N-derivative of Shannon entropy of shape function for atoms Chemical Physics Letters. 410: 70-76. DOI: 10.1016/J.Cplett.2005.05.045 |
0.368 |
|
| 2005 |
Olasz A, Mignon P, Proft FD, Veszprémi T, Geerlings P. Effect of the π-π stacking interaction on the acidity of phenol Chemical Physics Letters. 407: 504-509. DOI: 10.1016/J.Cplett.2005.03.145 |
0.348 |
|
| 2005 |
Havenith RWA, De Proft F, Fowler PW, Geerlings P. σ-Aromaticity in H3 + and Li3 i: Insights from ring-current maps Chemical Physics Letters. 407: 391-396. DOI: 10.1016/J.Cplett.2005.03.099 |
0.309 |
|
| 2005 |
Mignon P, Loverix S, Geerlings P. Interplay between π–π interactions and the H-bonding ability of aromatic nitrogen bases Chemical Physics Letters. 401: 40-46. DOI: 10.1016/J.Cplett.2004.11.016 |
0.343 |
|
| 2005 |
Pintér B, Proft FD, Veszprémi T, Geerlings P. Regioselectivity in the [2 + 2] cyclo-addition reaction of triplet carbonyl compounds to substituted alkenes (Paterno-Büchi reaction): A spin-polarized conceptual DFT approach Journal of Chemical Sciences. 117: 561-571. DOI: 10.1007/Bf02708363 |
0.378 |
|
| 2005 |
Geerlings P, Boon G, Alsenoy CV, Proft FD. Density functional theory and quantum similarity International Journal of Quantum Chemistry. 101: 722-732. DOI: 10.1002/Qua.20329 |
0.404 |
|
| 2005 |
Tielens F, Andres J, Van Brussel M, Buess-Hermann C, Geerlings P. DFT Study of Oxygen Adsorption on Modified Nanostructured Gold Pyramids. Cheminform. 36. DOI: 10.1002/CHIN.200527019 |
0.507 |
|
| 2004 |
Proft FD, Pauwels E, Lahorte P, Speybroeck VV, Waroquier M, Geerlings P. Density functional theory as a tool for the structure determination of radiation-induced bioradicals. Magnetic Resonance in Chemistry. 42: 3. PMID 15366036 DOI: 10.1002/Mrc.1444 |
0.325 |
|
| 2004 |
Versées W, Loverix S, Vandemeulebroucke A, Geerlings P, Steyaert J. Leaving group activation by aromatic stacking: an alternative to general acid catalysis. Journal of Molecular Biology. 338: 1-6. PMID 15050818 DOI: 10.1016/J.Jmb.2004.02.049 |
0.334 |
|
| 2004 |
Amat MC, Van Lier G, Solà M, Duran M, Geerlings P. Quantum chemical study of the reactivity of C60HR and C60(CHR) derivatives. The Journal of Organic Chemistry. 69: 2374-80. PMID 15049633 DOI: 10.1021/Jo035652V |
0.401 |
|
| 2004 |
Proft FD, Geerlings P. Relative hardness as a measure of aromaticity Physical Chemistry Chemical Physics. 6: 242-248. DOI: 10.1039/B312566C |
0.319 |
|
| 2004 |
Mignon P, Loverix S, Proft FD, Geerlings P. Influence of Stacking on Hydrogen Bonding: Quantum Chemical Study on Pyridine-Benzene Model Complexes Journal of Physical Chemistry A. 108: 6038-6044. DOI: 10.1021/Jp049240H |
0.398 |
|
| 2004 |
Roos G, Messens J, Loverix S, Wyns L, Geerlings P. A computational and conceptual DFT study on the michaelis complex of pI258 arsenate reductase. Structural aspects and activation of the electrophile and nucleophile Journal of Physical Chemistry B. 108: 17216-17225. DOI: 10.1021/Jp0486550 |
0.351 |
|
| 2004 |
Bultinck P, Vanholme R, Popelier P, Proft FD, Geerlings P. High-speed calculation of AIM charges through the electronegativity equalization method Journal of Physical Chemistry A. 108: 10359-10366. DOI: 10.1021/Jp0469281 |
0.356 |
|
| 2004 |
Özen AS, Aviyente V, Proft FD, Geerlings P. Modeling the Substituent Effect on the Oxidative Degradation of Azo Dyes Journal of Physical Chemistry A. 108: 5990-6000. DOI: 10.1021/Jp037138Z |
0.36 |
|
| 2004 |
March NH, Geerlings P, Sen KD. Electrostatic interpretation of the force −∂Vxc/∂r connected with the exchange-correlation potential: direct relation to single-particle kinetic energy density in Be-atom Physics Letters A. 324: 42-45. DOI: 10.1016/J.Physleta.2004.02.040 |
0.339 |
|
| 2004 |
Borgoo A, Godefroid M, Sen KD, Proft FD, Geerlings P. Quantum similarity of atoms: a numerical Hartree-Fock and Information Theory approach Chemical Physics Letters. 399: 363-367. DOI: 10.1016/J.Cplett.2004.10.026 |
0.372 |
|
| 2004 |
Mignon P, Loverix S, Steyaert J, Geerlings P. Functional assessment of “in vivo” and “in silico” mutations in the guanine binding site of RNase T1: A DFT study International Journal of Quantum Chemistry. 99: 53-58. DOI: 10.1002/Qua.20114 |
0.301 |
|
| 2003 |
Vanommeslaeghe K, Alsenoy CV, Proft FD, Martins JC, Tourwé D, Geerlings P. Ab initio study of the binding of Trichostatin A (TSA) in the active site of histone deacetylase like protein (HDLP). Organic and Biomolecular Chemistry. 1: 2951-2957. PMID 12968347 DOI: 10.1039/B304707E |
0.302 |
|
| 2003 |
Geerlings P, Proft FD, Langenaeker W. Conceptual density functional theory. Chemical Reviews. 103: 1793-1873. PMID 12744694 DOI: 10.1021/Cr990029P |
0.417 |
|
| 2003 |
Proft FD, Vivas-Reyes R, Peeters A, Alsenoy CV, Geerlings P. Hirshfeld partitioning of the electron density: atomic dipoles and their relation with functional group properties. Journal of Computational Chemistry. 24: 463-470. PMID 12594789 DOI: 10.1002/Jcc.10241 |
0.355 |
|
| 2003 |
Boon G, Alsenoy CV, Proft FD, Bultinck P, Geerlings P. Similarity and Chirality: Quantum Chemical Study of Dissimilarity of Enantiomers Journal of Physical Chemistry A. 107: 11120-11127. DOI: 10.1021/Jp035930U |
0.368 |
|
| 2003 |
Nguyen LT, De Proft F, Amat MC, Van Lier G, Fowler PW, Geerlings P. Local softness versus local density of states as reactivity index Journal of Physical Chemistry A. 107: 6837-6842. DOI: 10.1021/Jp0343887 |
0.32 |
|
| 2003 |
Roos G, Loverix S, De Proft F, Wyns L, Geerlings P. A computational and conceptual DFT study of the reactivity of anionic compounds: Implications for enzymatic catalysis Journal of Physical Chemistry A. 107: 6828-6836. DOI: 10.1021/Jp034376L |
0.339 |
|
| 2003 |
Vos AM, Schoonheydt RA, De Proft F, Geerlings P. Reactivity descriptors and rate constants for acid zeolite catalyzed ethylation and isopropylation of benzene Journal of Physical Chemistry B. 107: 2001-2008. DOI: 10.1021/Jp026368V |
0.558 |
|
| 2003 |
Tielens F, Denayer JFM, Daems I, Baron GV, Mortier WJ, Geerlings P. Adsorption of the Butene Isomers in Faujasite: A Combined ab-Initio Theoretical and Experimental Study The Journal of Physical Chemistry B. 107: 11065-11071. DOI: 10.1021/Jp0223760 |
0.608 |
|
| 2003 |
Vos AM, Schoonheydt RA, De Proft F, Geerlings P. DFT study on the electrophilic aromatic substitution catalyzed by Lewis acids Journal of Catalysis. 220: 333-346. DOI: 10.1016/S0021-9517(03)00310-5 |
0.561 |
|
| 2003 |
Nguyen LT, Proft FD, Dao VL, Nguyen MT, Geerlings P. A theoretical approach to the regioselectivity in 1,3-dipolar cycloadditions of diazoalkanes, hydrazoic acid and nitrous oxide to acetylenes, phosphaalkynes and cyanides Journal of Physical Organic Chemistry. 16: 615-625. DOI: 10.1002/Poc.653 |
0.356 |
|
| 2003 |
Blajiev O, Hubin A, Tielens F, Geerlings P. Raman and DFT study of the vibrational properties of somepara-substituted benzohydroxamic acids: towards an interpretation of SER spectra Journal of Raman Spectroscopy. 34: 295-305. DOI: 10.1002/Jrs.995 |
0.612 |
|
| 2003 |
Vivas-Reyes R, De Proft F, Biesemans M, Willem R, Geerlings P. A DFT Study of Tin- and Crown-Ether-Based Host Molecules Capable of Binding Anions and Cations Simultaneously European Journal of Inorganic Chemistry. 2003: 1315-1324. DOI: 10.1002/Ejic.200390171 |
0.409 |
|
| 2003 |
De Proft F, Vivas-Reyes R, Biesemans M, Willem R, Martin J, Geerlings P. Density Functional Study of the Complexation Reaction of Sn(CH3)3X (X = F, Cl, Br and I) with Halide Anions European Journal of Inorganic Chemistry. 2003: 3803-3810. DOI: 10.1002/Ejic.200300044 |
0.393 |
|
| 2002 |
De Proft F, von Ragué Schleyer P, van Lenthe JH, Stahl F, Geerlings P. Magnetic properties and aromaticity of o-, m-, and p-benzyne. Chemistry (Weinheim An Der Bergstrasse, Germany). 8: 3402-10. PMID 12203320 DOI: 10.1002/1521-3765(20020802)8:15<3402::Aid-Chem3402>3.0.Co;2-6 |
0.338 |
|
| 2002 |
Mignon P, Steyaert J, Loris R, Geerlings P, Loverix S. A nucleophile activation dyad in ribonucleases. A combined X-ray crystallographic/ab initio quantum chemical study Journal of Biological Chemistry. 277: 36770-36774. PMID 12122018 DOI: 10.1074/Jbc.M206461200 |
0.336 |
|
| 2002 |
Proft FD, Alsenoy CV, Peeters A, Langenaeker W, Geerlings P. Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density Journal of Computational Chemistry. 23: 1198-1209. PMID 12116389 DOI: 10.1002/Jcc.10067 |
0.39 |
|
| 2002 |
Geerlings P, Proft FD. Chemical Reactivity as Described by Quantum Chemical Methods International Journal of Molecular Sciences. 3: 276-309. DOI: 10.3390/I3040276 |
0.415 |
|
| 2002 |
Lier Gv, Proft FD, Geerlings P. Ab initio study of the aromaticity of hydrogenated fullerenes Physics of the Solid State. 44: 588-592. DOI: 10.1134/1.1462717 |
0.391 |
|
| 2002 |
Sen KD, Geerlings P. Nuclear cusp of the virial exchange energy density for spherical atoms Journal of Chemical Physics. 117: 9107-9110. DOI: 10.1063/1.1515315 |
0.368 |
|
| 2002 |
Sen KD, Proft FD, Geerlings P. Applications of electrostatic interpretation of components of effective Kohn-Sham potential in atoms Journal of Chemical Physics. 117: 4684-4693. DOI: 10.1063/1.1497679 |
0.369 |
|
| 2002 |
Vivas-Reyes R, De Proft F, Geerlings P, Biesemans M, Willem R, Ribot F, Sanchez C. 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 New Journal of Chemistry. 26: 1108-1117. DOI: 10.1039/B201328B |
0.421 |
|
| 2002 |
Pauwels E, Lahorte P, Vanhaelewyn G, Callens F, Proft FD, Geerlings P, Waroquier M. Tentative structures for the radiation-induced radicals in crystalline β-D-fructose using density functional theory Journal of Physical Chemistry A. 106: 12340-12348. DOI: 10.1021/Jp0264174 |
0.367 |
|
| 2002 |
Bultinck P, Langenaeker W, Lahorte P, Proft FD, Geerlings P, Alsenoy CV, Tollenaere J. The Electronegativity Equalization Method II: Applicability of Different Atomic Charge Schemes Journal of Physical Chemistry A. 106: 7895-7901. DOI: 10.1021/Jp020547V |
0.36 |
|
| 2002 |
Bultinck P, Langenaeker W, Lahorte P, Proft FD, Geerlings P, Waroquier M, Tollenaere J. The Electronegativity Equalization Method I: Parametrization and Validation for Atomic Charge Calculations Journal of Physical Chemistry A. 106: 7887-7894. DOI: 10.1021/Jp0205463 |
0.368 |
|
| 2002 |
Vivas-Reyes,†,‡ R, Proft FD, Biesemans M, Willem aR, Geerlings P. DFT Calculations of 119Sn Chemical Shifts Using Gauge-Including Atomic Orbitals and Their Interpretation via Group Properties Journal of Physical Chemistry A. 106: 2753-2759. DOI: 10.1021/Jp0145917 |
0.39 |
|
| 2002 |
Vos AM, Nulens KHL, De Proft F, Schoonheydt RA, Geerlings P. Reactivity descriptors and rate constants for electrophilic aromatic substitution: Acid zeolite catalyzed methylation of benzene and toluene Journal of Physical Chemistry B. 106: 2026-2034. DOI: 10.1021/Jp014015A |
0.564 |
|
| 2002 |
Tielens F, Saeys M, Tourwé E, Marin GB, Hubin A, Geerlings P. An ab Initio Study of the Interaction of SCN-with a Silver Electrode: The Prediction of Vibrational Frequencies The Journal of Physical Chemistry A. 106: 1450-1457. DOI: 10.1021/Jp013992J |
0.556 |
|
| 2002 |
Van Lier G, Fowler PW, De Proft F, Geerlings P. A Pentagon-Proximity Model for Local Aromaticity in Fullerenes and Nanotubes The Journal of Physical Chemistry A. 106: 5128-5135. DOI: 10.1021/Jp013642X |
0.343 |
|
| 2002 |
Biesemans M, Dalil H, Nguyen LT, Haelterman B, Decadt G, Verpoort F, Willem R, Geerlings P. Regio- and stereoisomeric composition of the product mixture in the Diels–Alder reaction of dicyclopentadiene with bicyclononadiene: a NMR and DFT quantum chemical investigation Tetrahedron. 58: 10447-10453. DOI: 10.1016/S0040-4020(02)01440-0 |
0.318 |
|
| 2002 |
Lier GV, Proft FD, Geerlings P. Ab initio study of the aromaticity of hydrogenated [70] and [76]-fullerenes Chemical Physics Letters. 366: 311-320. DOI: 10.1016/S0009-2614(02)01582-8 |
0.333 |
|
| 2002 |
Tielens F, Geerlings P. Adsorption energy surfaces in faujasite type zeolites Chemical Physics Letters. 354: 474-482. DOI: 10.1016/S0009-2614(02)00167-7 |
0.62 |
|
| 2001 |
Nguyen LT, Proft FD, Chandra AK, Uchimaru T, Nguyen MT, Geerlings P. Nitrous oxide as a 1,3-dipole: a theoretical study of its cycloaddition mechanism. The Journal of Organic Chemistry. 66: 6096-103. PMID 11529736 DOI: 10.1021/Jo015685F |
0.358 |
|
| 2001 |
Nguyen LT, Proft FD, and MTN,, Geerlings P. Theoretical Study of [2 + 1] cycloaddition of CO and CS to acetylenes forming cyclopropenones and cyclopropenethiones. Journal of Organic Chemistry. 66: 4316-4326. PMID 11397170 DOI: 10.1021/Jo015584H |
0.366 |
|
| 2001 |
Balawender R, Proft FD, Geerlings P. Nuclear Fukui function and Berlin’s binding function: Prediction of the Jahn–Teller distortion Journal of Chemical Physics. 114: 4441-4449. DOI: 10.1063/1.1346579 |
0.338 |
|
| 2001 |
Balawender R, Geerlings P. Nuclear Fukui function from coupled perturbed Hartree–Fock equations Journal of Chemical Physics. 114: 682-691. DOI: 10.1063/1.1331359 |
0.394 |
|
| 2001 |
Vos AM, De Proft F, Schoonheydt RA, Geerlings P. Calculation of reaction rate constants for hydrogen-deuterium exchange reactions of methane catalysed by acid zeolites Chemical Communications. 1108-1109. DOI: 10.1039/B102249K |
0.56 |
|
| 2001 |
Nguyen LT, Proft FD, Nguyen MT, Geerlings P. Theoretical study of cyclopropenones and cyclopropenethiones: decomposition via intermediates Journal of the Chemical Society-Perkin Transactions 1. 898-905. DOI: 10.1039/B100709M |
0.36 |
|
| 2001 |
Vanhaelewyn G, Lahorte P, Proft FD, Mondelaers W, Geerlings P, Callens F. Electron magnetic resonance study of stable radicals in irradiated D-fructose single crystals Physical Chemistry Chemical Physics. 3: 1729-1735. DOI: 10.1039/B008248L |
0.303 |
|
| 2001 |
Safi B, and RB, Geerlings P. Solvent Effect on Electronegativity, Hardness, Condensed Fukui Functions, and Softness, in a Large Series of Diatomic and Small Polyatomic Molecules: Use of the EFP Model Journal of Physical Chemistry A. 105: 11102-11109. DOI: 10.1021/Jp012652V |
0.378 |
|
| 2001 |
Balawender R, Safi B, Geerlings P. Solvent Effect on the Global and Atomic DFT-Based Reactivity Descriptors Using the Effective Fragment Potential Model. Solvation of Ammonia Journal of Physical Chemistry A. 105: 6703-6710. DOI: 10.1021/Jp0045538 |
0.368 |
|
| 2001 |
Tielens F, Geerlings P. An ab initio study of adsorption related properties of diatomic molecules in zeolites Journal of Molecular Catalysis a: Chemical. 166: 175-187. DOI: 10.1016/S1381-1169(00)00456-8 |
0.625 |
|
| 2001 |
Tielens F, De Proft F, Geerlings P. Density functional theory study of the conformation and energetics of silanol and disiloxane Journal of Molecular Structure: Theochem. 542: 227-237. DOI: 10.1016/S0166-1280(00)00840-X |
0.622 |
|
| 2001 |
Tielens F, Geerlings P. Henry constants predicted using multipole expansion for the interaction energies International Journal of Quantum Chemistry. 84: 58-69. DOI: 10.1002/Qua.1307 |
0.639 |
|
| 2000 |
Manoharan M, Proft aFD, Geerlings P. Enhanced aromaticity of the transition structures for the diels-alder reactions of quinodimethanes: evidence from ab initio and DFT computations Journal of Organic Chemistry. 65: 7971-7976. PMID 11073605 DOI: 10.1021/Jo001156K |
0.397 |
|
| 2000 |
Manoharan M, Proft aFD, Geerlings P. Aromaticity interplay between quinodimethanes and C(60) in diels-alder reactions: insights from a theoretical study Journal of Organic Chemistry. 65: 6132-6137. PMID 10987949 DOI: 10.1021/Jo000588S |
0.328 |
|
| 2000 |
Manoharan M, Proft FD, Geerlings P. A computational study of aromaticity-controlled Diels–Alder reactions Journal of the Chemical Society-Perkin Transactions 1. 1767-1773. DOI: 10.1039/B002344M |
0.329 |
|
| 2000 |
Tielens F, Langenaeker W, Geerlings P. Ab initio study of the bridging hydroxyl acidity and stability in the 12-membered ring of zeolites Journal of Molecular Structure: Theochem. 496: 153-162. DOI: 10.1016/S0166-1280(99)00178-5 |
0.608 |
|
| 2000 |
De Proft F, Tielens F, Geerlings P. Performance and basis set dependence of density functional theory dipole and quadrupole moments Journal of Molecular Structure: Theochem. 506: 1-8. DOI: 10.1016/S0166-1280(00)00397-3 |
0.629 |
|
| 2000 |
Geerlings P, Proft FD. HSAB principle: Applications of its global and local forms in organic chemistry International Journal of Quantum Chemistry. 80: 227-235. DOI: 10.1002/1097-461X(2000)80:2<227::Aid-Qua17>3.0.Co;2-N |
0.323 |
|
| 2000 |
Tielens F, Langenaeker W, Ocakoglu AR, Geerlings P. Quantum chemical calculation of Henry constants of diatomic molecules in faujasite-type zeolites Journal of Computational Chemistry. 21: 909-922. DOI: 10.1002/1096-987X(200008)21:11<909::Aid-Jcc1>3.0.Co;2-6 |
0.655 |
|
| 1999 |
de Oliveira G, Martin JML, de Proft F, Geerlings P. Electron affinities of the first- and second-row atoms: Benchmarkab initioand density-functional calculations Physical Review A. 60: 1034-1045. DOI: 10.1103/Physreva.60.1034 |
0.401 |
|
| 1999 |
Le TN, Nguyen LT, Chandra AK, Proft FD, Geerlings P, Nguyen MT. 1,3-Dipolar cycloadditions of thionitroso compounds (R-N)S): a density functional theory study Journal of the Chemical Society-Perkin Transactions 1. 1249-1256. DOI: 10.1039/A806687F |
0.398 |
|
| 1999 |
Lahorte P, Proft FD, Callens F, Geerlings P, Mondelaers W. A Density Functional Study of Hyperfine Coupling Constants in Steroid Radicals Journal of Physical Chemistry A. 103: 11130-11135. DOI: 10.1021/Jp992489S |
0.327 |
|
| 1999 |
Damoun S, Woude GVd, Choho K, Geerlings P. Influence of Alkylating Reagent Softness on the Regioselectivity in Enolate Ion Alkylation: A Theoretical Local Hard and Soft Acids and Bases Study Journal of Physical Chemistry A. 103: 7861-7866. DOI: 10.1021/Jp990873J |
0.33 |
|
| 1999 |
Michalak A, Proft FD, Geerlings P, Nalewajski RF. Fukui Functions from the Relaxed Kohn-Sham Orbitals Journal of Physical Chemistry A. 103: 762-771. DOI: 10.1021/Jp982761I |
0.352 |
|
| 1999 |
Nguyen LT, Le TN, De Proft F, Chandra AK, Langenaeker W, Nguyen MT, Geerlings P. Mechanism of [2 + 1] cycloadditions of hydrogen isocyanide to alkynes: Molecular orbital and density functional theory study Journal of the American Chemical Society. 121: 5992-6001. DOI: 10.1021/Ja983394R |
0.432 |
|
| 1999 |
Baeten A, Geerlings P. The Use Of The Electronegativity Equalization Principle To Study Charge Distributions In Enzymes : Application To Dipeptides Journal of Molecular Structure-Theochem. 465: 203-207. DOI: 10.1016/S0166-1280(98)00334-0 |
0.31 |
|
| 1999 |
Safi B, Choho K, Proft FD, Geerlings P. Theoretical study of the basicity of alkyl amines in vacuo and in different solvents: a density functional theory approach Chemical Physics Letters. 300: 85-92. DOI: 10.1016/S0009-2614(98)01355-4 |
0.305 |
|
| 1999 |
Tsagatakis J, Chaniotakis N, Jurkschat K, Damoun S, Geerlings P, Bouhdid A, Gielen M, Verbruggen I, Biesemans M, Martins J, Willem R. Tributyl- and Triphenyltin Benzoates, Phenylacetates, and Cinnamates as Anion Carriers: an Electrochemical Assessment Coupled to Structural NMR Studies and AM1 Calculations Helvetica Chimica Acta. 82: 531-542. DOI: 10.1002/(Sici)1522-2675(19990407)82:4<531::Aid-Hlca531>3.0.Co;2-5 |
0.36 |
|
| 1999 |
Roy RK, Choho K, Proft FD, Geerlings P. Reactivity And Stability Of Aromatic Carbonyl Compounds Using Density Functional Theory-Based Local And Global Reactivity Descriptors Journal of Physical Organic Chemistry. 12: 503-509. DOI: 10.1002/(Sici)1099-1395(199906)12:6<503::Aid-Poc149>3.0.Co;2-2 |
0.637 |
|
| 1999 |
Baeten A, Tafazoli M, Kirsch-Volders M, Geerlings P. Use of the HSAB principle in quantitative structure–activity relationships in toxicological research: Application to the genotoxicity of chlorinated hydrocarbons International Journal of Quantum Chemistry. 74: 351-355. DOI: 10.1002/(Sici)1097-461X(1999)74:3<351::Aid-Qua8>3.0.Co;2-U |
0.382 |
|
| 1998 |
Méndez F, Romero ML, De Proft F, Geerlings P. The Basicity of p-Substituted Phenolates and the Elimination-Substitution Ratio in p-Nitrophenethyl Bromide: A HSAB Theoretical Study. The Journal of Organic Chemistry. 63: 5774-5778. PMID 11672175 DOI: 10.1021/Jo972212T |
0.375 |
|
| 1998 |
Baeten A, Maes D, Geerlings P. Quantumchemical Study of the Catalytic Triad in Subtilisin: the Influence of Amino Acid Substitutions on Enzymatic Activity Journal of Theoretical Biology. 195: 27-40. PMID 9802948 DOI: 10.1006/Jtbi.1998.0769 |
0.335 |
|
| 1998 |
De Proft F, Liu S, Geerlings P. Calculation of the nuclear Fukui function and new relations for nuclear softness and hardness kernels The Journal of Chemical Physics. 108: 7549-7554. DOI: 10.1063/1.476188 |
0.362 |
|
| 1998 |
Lier GV, Safi B, Geerlings P. Charge delocalisation in hydrofullerenes and substituted hydrofullerenes: effect of deprotonation Journal of the Chemical Society-Perkin Transactions 1. 349-354. DOI: 10.1039/A705462I |
0.366 |
|
| 1998 |
Balawender R, Komorowski L, Proft aFD, Geerlings P. Derivatives of Molecular Valence as a Measure of Aromaticity Journal of Physical Chemistry A. 102: 9912-9917. DOI: 10.1021/Jp982447O |
0.364 |
|
| 1998 |
Roy RK, Proft FD, Geerlings P. Site of Protonation in Aniline and Substituted Anilines in the Gas Phase: A Study via the Local Hard and Soft Acids and Bases Concept Journal of Physical Chemistry A. 102: 7035-7040. DOI: 10.1021/Jp9815661 |
0.525 |
|
| 1998 |
Langenaeker W, Proft FD, Geerlings P. Ab Initio And Density Functional Theory Study Of The Geometry And Reactivity Of Benzyne, 3-Fluorobenzyne, 4-Fluorobenzyne, And 4,5-Didehydropyrimidine Journal of Physical Chemistry A. 102: 5944-5950. DOI: 10.1021/Jp9807064 |
0.441 |
|
| 1998 |
Safi B, Choho K, Proft aFD, Geerlings P. Theoretical Study of the Solvent Effect on Functional Group Properties and on the Charge Distribution and Acidity of Alkyl-Substituted Alcohols Journal of Physical Chemistry A. 102: 5253-5259. DOI: 10.1021/Jp9802679 |
0.331 |
|
| 1998 |
Roy RK, Krishnamurti S, Geerlings P, Pal S. Local Softness and Hardness Based Reactivity Descriptors for Predicting Intra- and Intermolecular Reactivity Sequences: Carbonyl Compounds The Journal of Physical Chemistry A. 102: 3746-3755. DOI: 10.1021/Jp973450V |
0.676 |
|
| 1998 |
Méndez F, Tamariz J, Geerlings P. 1,3-Dipolar Cycloaddition Reactions: A DFT and HSAB Principle Theoretical Model Journal of Physical Chemistry A. 102: 6292-6296. DOI: 10.1021/Jp973016T |
0.415 |
|
| 1998 |
Geerlings P, Proft FD, Langenaeker W. Density Functional Theory : A Source of Chemical Concepts and a Cost-Effective Methodology for Their Calculation Advances in Quantum Chemistry. 33: 303-328. DOI: 10.1016/S0065-3276(08)60442-6 |
0.33 |
|
| 1998 |
Boon G, Proft FD, Langenaeker W, Geerlings P. The use of density functional theory-based reactivity descriptors in molecular similarity calculations Chemical Physics Letters. 295: 122-128. DOI: 10.1016/S0009-2614(98)00936-1 |
0.395 |
|
| 1998 |
Lier GV, Geerlings P. Acidity and delocalisation of C70-substituted hydrofullerenes: an ab initio quantum-chemical study Chemical Physics Letters. 289: 591-601. DOI: 10.1016/S0009-2614(98)00445-X |
0.372 |
|
| 1998 |
Langenaeker W, De Proft F, Tielens F, Geerlings P. Calculation of adsorption energies of molecules in cages: a density functional approach Chemical Physics Letters. 288: 628-634. DOI: 10.1016/S0009-2614(98)00284-X |
0.625 |
|
| 1997 |
Olivero J, Gracia T, Payares P, Vivas R, DÃaz D, Daza E, Geerlings P. Molecular structure and gas chromatographic retention behavior of the components of Ylang-Ylang oil. Journal of Pharmaceutical Sciences. 86: 625-30. PMID 9145390 DOI: 10.1021/Js960196U |
0.304 |
|
| 1997 |
Proft FD, Geerlings P. Calculation of ionization energies, electron affinities, electronegativities, and hardnesses using density functional methods Journal of Chemical Physics. 106: 3270-3279. DOI: 10.1063/1.473796 |
0.388 |
|
| 1997 |
Peirs JC, Proft FD, Baron G, Alsenoy CV, Geerlings P. Non-Empirical Quantum Chemical Calculation Of Henry And Separation Constants And Heats Of Adsorption For Diatomic Gases In Faujasite Chemical Communications. 531-532. DOI: 10.1039/A608061H |
0.325 |
|
| 1997 |
Damoun S, Langenaeker W, Geerlings P. Acidity of Zeolites and Silanols: Study of the Influence of Size and Softness of the Global System on the Electronegativity−Softness Competition in Halogenated Model Systems Journal of Physical Chemistry A. 101: 6951-6954. DOI: 10.1021/Jp970776V |
0.343 |
|
| 1997 |
Damoun S, Woude GVd, Méndez aF, Geerlings P. Local Softness As A Regioselectivity Indicator In 4+2 Cycloaddition Reactions Journal of Physical Chemistry A. 101: 886-893. DOI: 10.1021/Jp9611840 |
0.366 |
|
| 1997 |
Choho K, Woude GVd, Lier GV, Geerlings P. An ab initio quantum chemical study on the structure, stability and polymerization of C28 and its derivatives Journal of Molecular Structure-Theochem. 417: 265-276. DOI: 10.1016/S0166-1280(97)00014-6 |
0.351 |
|
| 1997 |
Lier GV, Safi B, Geerlings P. Acidity of substituted hydrofullerenes: Anab initio quantum-chemical study Journal of Physics and Chemistry of Solids. 58: 1719-1727. DOI: 10.1016/S0022-3697(97)00057-7 |
0.391 |
|
| 1997 |
Lier GV, Proft FD, Geerlings P. Cost effective calculation of molecular charge distributions and gas phase deprotonation energies using density functional methods Chemical Physics Letters. 274: 396-404. DOI: 10.1016/S0009-2614(97)00640-4 |
0.41 |
|
| 1996 |
Choho K, Lier GV, Woude GVd, Geerlings P. Acidity of hydrofullerenes: a quantum chemical study Journal of the Chemical Society-Perkin Transactions 1. 1723-1732. DOI: 10.1039/P29960001723 |
0.389 |
|
| 1996 |
Biesemans M, Willem R, Damoun S, Geerlings P, Lahcini M, Jaumier P, Jousseaume B. Coordination Behavior of ω-(Trichlorostannyl)alkyl Acetates, CH3COO(CH2)nSnCl3(n= 3−5): A Solution and Solid-State Multinuclear NMR and AM1 Quantum-Chemical Study Organometallics. 15: 2237-2245. DOI: 10.1021/Om950946V |
0.343 |
|
| 1996 |
Toufar H, Nulens K, Janssens GOA, Mortier WJ, Schoonheydt RA, De Proft F, Geerlings P. Dependence of the Hardness of Atoms in Molecules on the Local Environment: Anab InitioStudy The Journal of Physical Chemistry. 100: 15383-15387. DOI: 10.1021/Jp960693Z |
0.532 |
|
| 1996 |
Geerlings P, Proft FD, Martin JML. Density-Functional Theory Concepts and Techniques for Studying Molecular Charge Distributions and Related Properties Theoretical and Computational Chemistry. 4: 773-809. DOI: 10.1016/S1380-7323(96)80103-8 |
0.32 |
|
| 1996 |
Geerlings P, Langenaeker W, Proft FD, Baeten A. Molecular Electrostatic Potentials vs. DFT descriptors of reactivity Theoretical and Computational Chemistry. 3: 587-617. DOI: 10.1016/S1380-7323(96)80054-9 |
0.431 |
|
| 1996 |
Proft FD, Geerlings P. Ab Initio And Density Functional Study Of The Jahn-Teller Distortion In The Silane Radical Cation Chemical Physics Letters. 262: 782-788. DOI: 10.1016/S0009-2614(96)01152-9 |
0.38 |
|
| 1996 |
Choho K, Langenaeker W, Woude GVd, Geerlings P. Local softness and hardness as reactivity indices in the fullerenes C24C76 Journal of Molecular Structure-Theochem. 362: 305-315. DOI: 10.1016/0166-1280(95)04432-9 |
0.332 |
|
| 1996 |
Langenaeker W, Proft FD, Geerlings P. Electron correlation effects on Fukui functions Journal of Molecular Structure-Theochem. 362: 175-179. DOI: 10.1016/0166-1280(95)04399-3 |
0.357 |
|
| 1996 |
De Proft F, Martin JM, Geerlings P. Calculation of molecular electrostatic potentials and Fukui functions using density functional methods Chemical Physics Letters. 256: 400-408. DOI: 10.1016/0009-2614(96)00469-1 |
0.394 |
|
| 1996 |
De Proft F, Martin JM, Geerlings P. On the performance of density functional methods for describing atomic populations, dipole moments and infrared intensities Chemical Physics Letters. 250: 393-401. DOI: 10.1016/0009-2614(96)00057-7 |
0.381 |
|
| 1996 |
Verbandt Y, Thienpont H, Veretennicoff I, Geerlings P. Optical properties of pyrrole oligomers: a coupled quantum oscillator approach Chemical Physics Letters. 251: 47-51. DOI: 10.1016/0009-2614(96)00051-6 |
0.303 |
|
| 1995 |
Proft FD, Langenaeker W, Geerlings P. A non-empirical electronegativity equalization scheme. Theory and applications using isolated atom properties Journal of Molecular Structure-Theochem. 339: 45-55. DOI: 10.1016/0166-1280(95)04181-5 |
0.406 |
|
| 1995 |
Choho K, Langenaeker W, Woude GVD, Geerlings P. Reactivity of fullerenes. Quantum-chemical descriptors versus curvature Journal of Molecular Structure-Theochem. 338: 293-301. DOI: 10.1016/0166-1280(94)04068-4 |
0.354 |
|
| 1995 |
Proft FD, Langenaeker W, Geerlings P. Acidity of alkyl substituted alcohols: Are alkyl groups electron-donating or electron-withdrawing? Tetrahedron. 51: 4021-4032. DOI: 10.1016/0040-4020(95)00143-V |
0.321 |
|
| 1995 |
Proft FD, Sen KD, Geerlings P. Effects of finite basis set expansion and electron correlation on the atomic shell structure from average local electrostatic potential functions Chemical Physics Letters. 247: 154-158. DOI: 10.1016/0009-2614(95)01199-7 |
0.374 |
|
| 1995 |
Baeten A, Proft FD, Geerlings P. Basicity of primary amines: a group properties based study of the importance of inductive (electronegativity and softness) and resonance effects Chemical Physics Letters. 235: 17-21. DOI: 10.1016/0009-2614(95)00084-H |
0.311 |
|
| 1995 |
Proft FD, Langenaeker W, Geerlings P. Acidity of first- and second-row hydrides: Effects of electronegativity and hardness International Journal of Quantum Chemistry. 55: 459-468. DOI: 10.1002/Qua.560550604 |
0.341 |
|
| 1994 |
Proft FD, Amira S, Choho K, Geerlings P. Quantum-Chemical Study Of The Acidity Of Substituted Acetic Acids With Density Functional Theory Based Descriptors The Journal of Physical Chemistry. 98: 5227-5233. DOI: 10.1021/J100071A010 |
0.321 |
|
| 1994 |
Langenaeker W, Proft FD, Geerlings P. Limited configuration interaction calculations of one-electron properties: the use of a window Journal of Molecular Structure-Theochem. 313: 283-290. DOI: 10.1016/0166-1280(94)85009-7 |
0.398 |
|
| 1994 |
Baeten A, Proft FD, Langenaeker W, Geerlings P. On the use of density functional theory based descriptors for the interpretation of the influence of alkyl substitution on the basicity of amines Journal of Molecular Structure-Theochem. 306: 203-211. DOI: 10.1016/0166-1280(94)80041-3 |
0.395 |
|
| 1994 |
Proft Fd, Geerlings P. The effect of electron correlation on the shell structure of atoms Chemical Physics Letters. 220: 405-410. DOI: 10.1016/0009-2614(94)00187-1 |
0.363 |
|
| 1994 |
Tijskens E, Viaene W, Geerlings P. The ionic model: Extension to spatial charge distributions Physics and Chemistry of Minerals. 20: 601-616. DOI: 10.1007/Bf00211856 |
0.347 |
|
| 1993 |
Proft FD, Langenaeker W, Geerlings P. Ab initio determination of substituent constants in a density functional theory formalism: calculation of intrinsic group electronegativity, hardness, and softness The Journal of Physical Chemistry. 97: 1826-1831. DOI: 10.1021/J100111A018 |
0.362 |
|
| 1992 |
Langenaeker W, Demel K, Geerlings P. Quantum-chemical study of the Fukui function as a reactivity index: Part 3. Nucleophilic addition to α,β-unsaturated compounds Journal of Molecular Structure-Theochem. 259: 317-330. DOI: 10.1016/0166-1280(92)87022-R |
0.349 |
|
| 1991 |
Langenaeker W, Demel K, Geerlings P. Quantum-chemical study of the Fukui function as a reactivity index Journal of Molecular Structure-Theochem. 234: 329-342. DOI: 10.1016/0166-1280(91)89021-R |
0.409 |
|
| 1990 |
Langenaeker W, Decker MD, Geerlings P, Raeymaekers P. Quantum-chemical study of the Fukui function as a reactivity index: probing the acidity of bridging hydroxyls in zeolite-type model systems Journal of Molecular Structure-Theochem. 207: 115-130. DOI: 10.1016/0166-1280(90)85159-K |
0.405 |
|
| 1988 |
Raeymaekers P, Figeys HP, Geerlings P. Ab initio calculations of static dipole polarizabilities using improved virtual orbitals and symmetry adapted polarization functions II. Application to polyatomic molecules Molecular Physics. 65: 945-959. DOI: 10.1080/00268978800101511 |
0.382 |
|
| 1988 |
Raeymaekers P, Figeys HP, Geerlings P. Ab initio calculations of static dipole polarizabilities using improved virtual orbitals and symmetry adapted polarization functions Molecular Physics. 65: 925-944. DOI: 10.1080/00268978800101501 |
0.382 |
|
| 1988 |
Berckmans D, Figeys HP, Marechal Y, Geerlings P. Ab initio and LMO studies on the integrated intensities of infrared absorption bands of polyatomic molecules. 7. The formic acid dimer. Influence of hydrogen bonding and isotopic substitution The Journal of Physical Chemistry. 92: 66-73. DOI: 10.1021/J100312A017 |
0.358 |
|
| 1988 |
Tielemans MH, Promel R, Geerlings P. Reactivity and electronic structure of a 4,5-didehydropyrimidine Tetrahedron Letters. 29: 1687-1690. DOI: 10.1016/S0040-4039(00)82018-3 |
0.35 |
|
| 1988 |
Raeymaekers P, Figeys H, Geerlings P. Ab initio calculations of the Raman intensities of fundamental vibrations of polyatomic molecules using the improved virtual orbital technique Journal of Molecular Structure-Theochem. 169: 509-530. DOI: 10.1016/0166-1280(88)80280-X |
0.391 |
|
| 1987 |
Genechten KAV, Mortier WJ, Geerlings P. Intrinsic framework electronegativity: A novel concept in solid state chemistry Journal of Chemical Physics. 86: 5063-5071. DOI: 10.1063/1.452649 |
0.349 |
|
| 1987 |
Berckmans D, Figeys H, Geerlings P. An ab initio “3.1” quantum chemical investigation and LMO interpretation of the integrated intensities of infrared absorption bands in NH3, PH3, NF3 AND PF3 Journal of Molecular Structure-Theochem. 149: 243-257. DOI: 10.1016/0166-1280(87)87024-0 |
0.398 |
|
| 1986 |
Vanermen G, Toppet S, Beylen MV, Geerlings P. Quantum chemical calculations and nuclear magnetic resonance measurements on benzyl-type carbanions. Part 2. Influence of countercations and interacting unsaturated systems Journal of the Chemical Society-Perkin Transactions 1. 707-713. DOI: 10.1039/P29860000707 |
0.39 |
|
| 1986 |
Vanermen G, Toppet S, Beylen MV, Geerlings P. Quantum chemical calculations and nuclear magnetic resonance measurements on benzyl-type carbanions. Part 1. The effect of an aromatic methoxy substituent (resonance saturation) and α-alkyl substitution Journal of the Chemical Society-Perkin Transactions 1. 699-705. DOI: 10.1039/P29860000699 |
0.371 |
|
| 1986 |
Genechten KV, Mortier W, Geerlings P. Framework electronegativity: a novel concept in solid state chemistry Journal of the Chemical Society, Chemical Communications. 1278-1279. DOI: 10.1039/C39860001278 |
0.304 |
|
| 1986 |
Pepermans H, Hoogzand C, Geerlings P. A reinvestigation of the isomerization of alkyne dicobalt hexacarbonyl complexes by the perpendicular-to-parallel twist of the alkyne: Influence of the induced carbonyl reorientations Journal of Organometallic Chemistry. 306: 395-405. DOI: 10.1016/S0022-328X(00)99001-6 |
0.345 |
|
| 1986 |
Berckmans D, Figeys H, Geerlings P. Contact transformational and quantum chemical calculations of the integrated intensities of fundamental, first and second overtone, binary combination and difference infrared absorption bands of the water molecule Journal of Molecular Structure-Theochem. 148: 81-100. DOI: 10.1016/0166-1280(86)85007-2 |
0.322 |
|
| 1984 |
Geerlings P, Tariel N, Botrel A, Lissillour R, Mortier WJ. Interaction of surface hydroxyls with adsorbed molecules. A quantum-chemical study The Journal of Physical Chemistry. 88: 5752-5759. DOI: 10.1021/J150667A058 |
0.395 |
|
| 1982 |
Figeys HP, Berckmans D, Geerlings P. Ab Initio And Localized Molecular Orbital Studies Of The Integrated Intensities Of Infrared Absorption Bands Of Polyatomic Molecules. Part 5. Minimal‐ And Extended‐Basis‐Set Results For The Pyramidal Series Ammonia, Phosphine, And Their Trifluoro Derivatives Cheminform. 13. DOI: 10.1002/Chin.198209002 |
0.334 |
|
| 1981 |
Figeys HP, Berckmans D, Geerlings P. Ab initio and localised molecular orbital studies of the integrated intensities of infrared absorption bands of polyatomic molecules. Part 5. - Minimal- and extended-basis-set results for the pyramidal AX3 series (A = N, P; X = H, F) Journal of the Chemical Society, Faraday Transactions. 77: 2091-2103. DOI: 10.1039/F29817702091 |
0.373 |
|
| 1981 |
Geerlings P, McClelland BJ, Orville-Thomas WJ. Vibrational intensities and bond moments Journal of the Chemical Society, Faraday Transactions. 77: 741-746. DOI: 10.1039/F29817700741 |
0.374 |
|
| 1981 |
Figeys HP, Geerlings P, Berckmans D, Alsenoy CV. Ab initio and localized molecular orbital studies of the integrated intensities of infrared absorption bands of polyatomic molecules. Part 4.—Complexes between chloroform and three aliphatic nitriles (CH3CN, CCl3CN and HCCCN); influence of hydrogen bonding on the CH and CN infrared characteristics in proton donor and acceptor molecules Journal of the Chemical Society, Faraday Transactions. 77: 721-740. DOI: 10.1039/F29817700721 |
0.38 |
|
| 1980 |
Alsenoy CV, Figeys H, Geerlings P. A CDOE/INDO LMO study of the nuclear spin-spin coupling constants between directly bonded C-H and C-C atoms Theoretical Chemistry Accounts. 55: 87-101. DOI: 10.1007/Bf00576954 |
0.302 |
|
| 1979 |
Figeys HP, Geerlings P, Alsenoy CV. Ab initio and LMO studies of integrated intensities of infrared absorption bands of polyatomic molecules. Part 2.-Chloroacetonitriles Journal of the Chemical Society, Faraday Transactions. 75: 542-555. DOI: 10.1039/F29797500542 |
0.374 |
|
| 1979 |
Figeys HP, Geerlings P, Alsenoy CV. Ab initio and LMO studies of integrated intensities of infrared absorption bands of polyatomic molecules. Part 1.—Method, application to cyanoacetylene and comparison with semi-empirical “all-valence” theories Journal of the Chemical Society, Faraday Transactions. 75: 528-541. DOI: 10.1039/F29797500528 |
0.413 |
|
| 1979 |
Mortier W, Geerlings P, Alsenoy CV, Figeys H. A CNDO study of the electronic structure of faujasite type six-rings as influenced by the placement of magnesium and by the isomorphous substitution of aluminum for silicon The Journal of Physical Chemistry. 83: 855-861. DOI: 10.1021/J100470A019 |
0.364 |
|
| 1979 |
Figeys HP, Berckmans D, Geerlings P. Ab initio and LMO studies on the integrated intensities of infrared absorption bands of polyatomic molecules. Part III. NH3 Journal of Molecular Structure. 57: 271-281. DOI: 10.1016/0022-2860(79)80253-7 |
0.363 |
|
| 1977 |
Figeys HP, Geerlings P, Alsenoy CV. Rotational invariance of INDO theories including d‐orbitals into the basis set International Journal of Quantum Chemistry. 11: 705-713. DOI: 10.1002/Qua.560110502 |
0.336 |
|
| 1976 |
Figeys HP, Geerlings P, Alsenoy CV. Iterative variation of charge dependent atomic orbital exponents in approximate molecular all-valence electron linear combination of atomic orbitals (L.C.A.O.) methods Journal of the Chemical Society, Faraday Transactions. 72: 715-720. DOI: 10.1039/F29767200715 |
0.377 |
|
| 1976 |
Geerlings P, Alsenoy CV. A relation between 73Ge chemical shifts and CNDO/2 charges in tetrahalogenogermanes Journal of Organometallic Chemistry. 117: 13-15. DOI: 10.1016/S0022-328X(00)87981-4 |
0.327 |
|
| 1976 |
Van Den Enden L, Geise HJ, Figeys HP, Geerlings P, Van Alsenoy C. A gas electron diffraction and ab initio quantum-mechanical investigation into the molecular structure of tricyclo-(3.1.002,4)-hexane Journal of Molecular Structure. 33: 69-77. DOI: 10.1016/0022-2860(76)80146-9 |
0.365 |
|
| 1976 |
Figeys HP, Geerlings P, Alsenoy Cv. On the use of NDO approximate wavefunctions in the evaluation of momentum density and radial momentum density distributions in polyatomic molecules Theoretical Chemistry Accounts. 41: 335-344. DOI: 10.1007/Bf01178002 |
0.318 |
|
| 1975 |
Figeys HP, Geerlings P, Alsenoy CV. Orientational invariance and significance of electron densities obtained with approximate all-valence electron wavefunctions Journal of the Chemical Society, Faraday Transactions. 71: 1375-1381. DOI: 10.1039/F29757101375 |
0.338 |
|
| 1975 |
Figeys HP, Geerlings P, Raeymaekers P, Lommen GV, Defay N. An INDO-LMO and 13C NMR spectroscopic study of the C-H bonds in tetracyclo[3.2.0.02,7.04,6]heptane (quadricyclane) and tricyclo[3.1.0.02,4]hexane Tetrahedron. 31: 1731-1735. DOI: 10.1016/0040-4020(75)85096-4 |
0.358 |
|
| 1975 |
Figeys HP, Geerlings P, Raeymaekers P, Alsenoy Cv. Approximate charge density localization of molecular orbitals Theoretical Chemistry Accounts. 40: 253-261. DOI: 10.1007/Bf00548460 |
0.378 |
|
| Show low-probability matches. |