Geerlings P - Search Results

1

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: geerlings p. Chemphyschem. 2006 Jun 12;7(6):1294-305. doi: 10.1002/cphc.200500606. Chemphyschem. 2006. PMID: 16700090

2

Theoretical Study of [2 + 1] cycloaddition of CO and CS to acetylenes forming cyclopropenones and cyclopropenethiones.

Nguyen LT, De Proft F, Nguyen MT, Geerlings P. Nguyen LT, et al. Among authors: geerlings p. J Org Chem. 2001 Jun 15;66(12):4316-26. doi: 10.1021/jo015584h. J Org Chem. 2001. PMID: 11397170

3

The Basicity of p-Substituted Phenolates and the Elimination-Substitution Ratio in p-Nitrophenethyl Bromide: A HSAB Theoretical Study.

Méndez F, Romero ML, De Proft F, Geerlings P. Méndez F, et al. Among authors: geerlings p. J Org Chem. 1998 Aug 21;63(17):5774-5778. doi: 10.1021/jo972212t. J Org Chem. 1998. PMID: 11672175

4

Conceptual and computational DFT in the study of aromaticity.

De Proft F, Geerlings P. De Proft F, et al. Among authors: geerlings p. Chem Rev. 2001 May;101(5):1451-64. doi: 10.1021/cr9903205. Chem Rev. 2001. PMID: 11710228 No abstract available.

5

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: geerlings p. J Comput Chem. 2002 Sep;23(12):1198-209. doi: 10.1002/jcc.10067. J Comput Chem. 2002. PMID: 12116389

6

Magnetic properties and aromaticity of o-, m-, and p-benzyne.

De Proft F, von Ragué Schleyer P, van Lenthe JH, Stahl F, Geerlings P. De Proft F, et al. Among authors: geerlings p. Chemistry. 2002 Aug 2;8(15):3402-10. doi: 10.1002/1521-3765(20020802)8:15<3402::AID-CHEM3402>3.0.CO;2-6. Chemistry. 2002. PMID: 12203320

7

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: geerlings p. J Comput Chem. 2003 Mar;24(4):463-70. doi: 10.1002/jcc.10241. J Comput Chem. 2003. PMID: 12594789

8

Conceptual density functional theory.

Geerlings P, De Proft F, Langenaeker W. Geerlings P, et al. Chem Rev. 2003 May;103(5):1793-873. doi: 10.1021/cr990029p. Chem Rev. 2003. PMID: 12744694 No abstract available.

9

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: geerlings p. Org Biomol Chem. 2003 Aug 21;1(16):2951-7. doi: 10.1039/b304707e. Org Biomol Chem. 2003. PMID: 12968347

10

Ring currents as probes of the aromaticity of inorganic monocycles : P5-, As5-, S2N2, S3N3-, S4N3+, S4N42+, S5N5+, S42+ and Se42+.

De Proft F, Fowler PW, Havenith RW, Schleyer Pv, Van Lier G, Geerlings P. De Proft F, et al. Among authors: geerlings p. Chemistry. 2004 Feb 20;10(4):940-50. doi: 10.1002/chem.200305291. Chemistry. 2004. PMID: 14978820

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