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Understanding Chemical Selectivity through Well Selected Excited States.
Guégan F, Pigeon T, De Proft F, Tognetti V, Joubert L, Chermette H, Ayers PW, Luneau D, Morell C. Guégan F, et al. Among authors: de proft f. J Phys Chem A. 2020 Jan 30;124(4):633-641. doi: 10.1021/acs.jpca.9b09978. Epub 2020 Jan 21. J Phys Chem A. 2020. PMID: 31880457
Aromatic sulfonation with sulfur trioxide: mechanism and kinetic model.
Moors SLC, Deraet X, Van Assche G, Geerlings P, De Proft F. Moors SLC, et al. Among authors: de proft f. Chem Sci. 2017 Jan 1;8(1):680-688. doi: 10.1039/c6sc03500k. Epub 2016 Sep 12. Chem Sci. 2017. PMID: 28451217 Free PMC article.
Electrophilic aromatic sulfonation of benzene with sulfur trioxide is studied with ab initio molecular dynamics simulations in gas phase, and in explicit noncomplexing (CCl(3)F) and complexing (CH(3)NO(2)) solvent models. We investigate different possible reaction pathways …
Electrophilic aromatic sulfonation of benzene with sulfur trioxide is studied with ab initio molecular dynamics simulations in gas phase, an …
Extending conceptual DFT to include additional variables: oriented external electric field.
Clarys T, Stuyver T, De Proft F, Geerlings P. Clarys T, et al. Among authors: de proft f. Phys Chem Chem Phys. 2021 Jan 21;23(2):990-1005. doi: 10.1039/d0cp05277a. Phys Chem Chem Phys. 2021. PMID: 33404573
The response of the condensed Fukui functions to a parallel electric field increases when going down in the periodic table and is interpreted in terms of the extension of the outer contours in the non-condensed Fukui function. In the case of a perpendicular field the (f(r) …
The response of the condensed Fukui functions to a parallel electric field increases when going down in the periodic table and is interprete …
The noble gases: how their electronegativity and hardness determines their chemistry.
Furtado J, De Proft F, Geerlings P. Furtado J, et al. Among authors: de proft f. J Phys Chem A. 2015 Feb 26;119(8):1339-46. doi: 10.1021/jp5098876. Epub 2015 Feb 17. J Phys Chem A. 2015. PMID: 25662361
Combining chi value of the halogens and the noble gases the Ng(delta+)F(delta-) bond polarity emerging from ab initio calculations naturally emerges. ...
Combining chi value of the halogens and the noble gases the Ng(delta+)F(delta-) bond polarity emerging from ab initio calculations na …
A computational study on the role of noncovalent interactions in the stability of polymer/graphene nanocomposites.
Güryel S, Alonso M, Hajgató B, Dauphin Y, Van Lier G, Geerlings P, De Proft F. Güryel S, et al. Among authors: de proft f. J Mol Model. 2017 Feb;23(2):43. doi: 10.1007/s00894-017-3214-2. Epub 2017 Feb 2. J Mol Model. 2017. PMID: 28154980
Thus, three main conformations of PVDF (the so-called alpha, beta and gamma, epsilon conformations) are analyzed and we find that, although the alpha-conformer with a trans-gauche-trans-gauche (TGTG') conformation is the lowest energy conformer, the beta-conformation of PVDF with …
Thus, three main conformations of PVDF (the so-called alpha, beta and gamma, epsilon conformations) are analyzed and we find that, although …
On the position of the potential wall in DFT temporary anion calculations.
Sablon N, De Proft F, Geerlings P, Tozer DJ. Sablon N, et al. Among authors: de proft f. Phys Chem Chem Phys. 2007 Nov 28;9(44):5880-4. doi: 10.1039/b711428a. Epub 2007 Sep 24. Phys Chem Chem Phys. 2007. PMID: 17989795
A simple method was recently proposed [D. J. Tozer and F. De Proft, J. Chem. Phys., 2007, 127, 034108] for performing explicit density functional theory (DFT) calculations on temporary anions. ...
A simple method was recently proposed [D. J. Tozer and F. De Proft, J. Chem. Phys., 2007, 127, 034108] for performing explicit densit …
The Woodward-Hoffmann rules reinterpreted by conceptual density functional theory.
Geerlings P, Ayers PW, Toro-Labbé A, Chattaraj PK, De Proft F. Geerlings P, et al. Among authors: de proft f. Acc Chem Res. 2012 May 15;45(5):683-95. doi: 10.1021/ar200192t. Epub 2012 Jan 27. Acc Chem Res. 2012. PMID: 22283422
A density response function is the key quantity in a first approach: the dual descriptor f((2))(r), the second derivative of the electron density with respect to the number of electrons. ...
A density response function is the key quantity in a first approach: the dual descriptor f((2))(r), the second derivative of the elec …
Dimers of N-heterocyclic carbene copper, silver, and gold halides: probing metallophilic interactions through electron density based concepts.
Pinter B, Broeckaert L, Turek J, Růžička A, De Proft F. Pinter B, et al. Among authors: de proft f. Chemistry. 2014 Jan 13;20(3):734-44. doi: 10.1002/chem.201302171. Epub 2013 Dec 11. Chemistry. 2014. PMID: 24339216
Homobimetallic metallophilic interactions between copper, silver, and gold-based [(NHC)MX]-type complexes (NHC=N-heterocyclic carbene, i.e, 1,3,4-trimethyl-4,5-dihydro-1H-1,2,4-triazol-5-ylidene; X=F, Cl, Br, I) were investigated by means of ab initio interaction energies, …
Homobimetallic metallophilic interactions between copper, silver, and gold-based [(NHC)MX]-type complexes (NHC=N-heterocyclic carbene, i.e, …
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