Van Alsenoy C - Search Results

1

Analyzing Kullback-Leibler information profiles: an indication of their chemical relevance.

Borgoo A, Jaque P, Toro-Labbé A, Van Alsenoy C, Geerlings P. Borgoo A, et al. Among authors: van alsenoy c. Phys Chem Chem Phys. 2009 Jan 21;11(3):476-82. doi: 10.1039/b814533d. Epub 2008 Nov 18. Phys Chem Chem Phys. 2009. PMID: 19283264

2

Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density.

De Proft F, Van Alsenoy C, Peeters A, Langenaeker W, Geerlings P. De Proft F, et al. Among authors: van alsenoy c. J Comput Chem. 2002 Sep;23(12):1198-209. doi: 10.1002/jcc.10067. J Comput Chem. 2002. PMID: 12116389

3

Hirshfeld partitioning of the electron density: atomic dipoles and their relation with functional group properties.

De Proft F, Vivas-Reyes R, Peeters A, Van Alsenoy C, Geerlings P. De Proft F, et al. Among authors: van alsenoy c. J Comput Chem. 2003 Mar;24(4):463-70. doi: 10.1002/jcc.10241. J Comput Chem. 2003. PMID: 12594789

4

Ab initio study of the binding of Trichostatin A (TSA) in the active site of histone deacetylase like protein (HDLP).

Vanommeslaeghe K, Van Alsenoy C, De Proft F, Martins JC, Tourwé D, Geerlings P. Vanommeslaeghe K, et al. Among authors: van alsenoy c. Org Biomol Chem. 2003 Aug 21;1(16):2951-7. doi: 10.1039/b304707e. Org Biomol Chem. 2003. PMID: 12968347

5

Study of molecular quantum similarity of enantiomers of amino acids.

Boon G, Van Alsenoy C, De Proft F, Bultinck P, Geerlings P. Boon G, et al. Among authors: van alsenoy c. J Phys Chem A. 2006 Apr 20;110(15):5114-20. doi: 10.1021/jp060226+. J Phys Chem A. 2006. PMID: 16610833

6

Hartree-Fock energy partitioning in terms of Hirshfeld atoms.

Mandado M, Van Alsenoy C, Geerlings P, De Proft F, Mosquera RA. Mandado M, et al. Among authors: van alsenoy c. Chemphyschem. 2006 Jun 12;7(6):1294-305. doi: 10.1002/cphc.200500606. Chemphyschem. 2006. PMID: 16700090

7

Spin-polarized conceptual density functional theory study of the regioselectivity in the [2+2] photocycloaddition of enones to substituted alkenes.

De Proft F, Fias S, Van Alsenoy C, Geerlings P. De Proft F, et al. Among authors: van alsenoy c. J Phys Chem A. 2005 Jul 21;109(28):6335-43. doi: 10.1021/jp050773f. J Phys Chem A. 2005. PMID: 16833976

8

Molecular quantum similarity and chirality: enantiomers with two asymmetric centra.

Janssens S, Van Alsenoy C, Geerlings P. Janssens S, et al. Among authors: van alsenoy c. J Phys Chem A. 2007 Apr 26;111(16):3143-51. doi: 10.1021/jp070479i. Epub 2007 Mar 30. J Phys Chem A. 2007. PMID: 17394298

9

The use of atomic intrinsic polarizabilities in the evaluation of the dispersion energy.

Olasz A, Vanommeslaeghe K, Krishtal A, Veszprémi T, Van Alsenoy C, Geerlings P. Olasz A, et al. Among authors: van alsenoy c. J Chem Phys. 2007 Dec 14;127(22):224105. doi: 10.1063/1.2805391. J Chem Phys. 2007. PMID: 18081388

10

Information theoretical study of chirality: enantiomers with one and two asymmetric centra.

Janssens S, Borgoo A, Van Alsenoy C, Geerlings P. Janssens S, et al. Among authors: van alsenoy c. J Phys Chem A. 2008 Oct 23;112(42):10560-9. doi: 10.1021/jp711895t. Epub 2008 Sep 30. J Phys Chem A. 2008. PMID: 18823104

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