Bickelhaupt FM - Search Results

1

Alkali Metal Cation Affinities of Neutral Maingroup-Element Hydrides across the Periodic Table.

Boughlala Z, Fonseca Guerra C, Bickelhaupt FM. Boughlala Z, et al. Among authors: bickelhaupt fm. J Phys Chem A. 2019 Oct 24;123(42):9137-9148. doi: 10.1021/acs.jpca.9b03814. Epub 2019 Jul 24. J Phys Chem A. 2019. PMID: 31294982 Free PMC article.

2

Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis.

Fonseca Guerra C, Handgraaf JW, Baerends EJ, Bickelhaupt FM. Fonseca Guerra C, et al. Among authors: bickelhaupt fm. J Comput Chem. 2004 Jan 30;25(2):189-210. doi: 10.1002/jcc.10351. J Comput Chem. 2004. PMID: 14648618

3

Hydrogen bonds of RNA are stronger than those of DNA, but NMR monitors only presence of methyl substituent in uracil/thymine.

Swart M, Fonseca Guerra C, Bickelhaupt FM. Swart M, et al. Among authors: bickelhaupt fm. J Am Chem Soc. 2004 Dec 29;126(51):16718-9. doi: 10.1021/ja045276b. J Am Chem Soc. 2004. PMID: 15612698

4

Structure and bonding of methyl alkali metal molecules.

Bickelhaupt FM, Solà M, Fonseca Guerra C. Bickelhaupt FM, et al. J Mol Model. 2006 Jul;12(5):563-8. doi: 10.1007/s00894-005-0056-0. Epub 2006 Jan 13. J Mol Model. 2006. PMID: 16411079

5

Supramolecular switches based on the guanine-cytosine (GC) Watson-Crick pair: effect of neutral and ionic substituents.

Fonseca Guerra C, van der Wijst T, Bickelhaupt FM. Fonseca Guerra C, et al. Among authors: bickelhaupt fm. Chemistry. 2006 Apr 3;12(11):3032-42. doi: 10.1002/chem.200501301. Chemistry. 2006. PMID: 16453355

6

Adenine tautomers: relative stabilities, ionization energies, and mismatch with cytosine.

Fonseca Guerra C, Bickelhaupt FM, Saha S, Wang F. Fonseca Guerra C, et al. Among authors: bickelhaupt fm. J Phys Chem A. 2006 Mar 23;110(11):4012-20. doi: 10.1021/jp057275r. J Phys Chem A. 2006. PMID: 16539424

7

Oxidative addition of hydrogen halides and dihalogens to Pd. Trends in reactivity and relativistic effects.

de Jong GT, Kovacs A, Bickelhaupt FM. de Jong GT, et al. Among authors: bickelhaupt fm. J Phys Chem A. 2006 Jun 29;110(25):7943-51. doi: 10.1021/jp061501v. J Phys Chem A. 2006. PMID: 16789784

8

Proton affinities of maingroup-element hydrides and noble gases: trends across the periodic table, structural effects, and DFT validation.

Swart M, Rösler E, Bickelhaupt FM. Swart M, et al. Among authors: bickelhaupt fm. J Comput Chem. 2006 Oct;27(13):1486-93. doi: 10.1002/jcc.20431. J Comput Chem. 2006. PMID: 16823810

9

Oxidative addition of the fluoromethane C-F bond to Pd. An ab initio benchmark and DFT validation study.

de Jong GT, Bickelhaupt FM. de Jong GT, et al. Among authors: bickelhaupt fm. J Phys Chem A. 2005 Oct 27;109(42):9685-99. doi: 10.1021/jp053587i. J Phys Chem A. 2005. PMID: 16866421

10

Nanoswitches based on DNA base pairs: why adenine-thymine is less suitable than guanine-cytosine.

Fonseca Guerra C, van der Wijst T, Bickelhaupt FM. Fonseca Guerra C, et al. Among authors: bickelhaupt fm. Chemphyschem. 2006 Sep 11;7(9):1971-9. doi: 10.1002/cphc.200600216. Chemphyschem. 2006. PMID: 16888742

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