Bickelhaupt FM - Search Results

1

PyFrag 2019-Automating the exploration and analysis of reaction mechanisms.

Sun X, Soini TM, Poater J, Hamlin TA, Bickelhaupt FM. Sun X, et al. Among authors: bickelhaupt fm. J Comput Chem. 2019 Sep 30;40(25):2227-2233. doi: 10.1002/jcc.25871. Epub 2019 Jun 4. J Comput Chem. 2019. PMID: 31165500 Free PMC article.

2

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

De Jong GT, Geerke DP, Diefenbach A, Solà M, Bickelhaupt FM. De Jong GT, et al. Among authors: bickelhaupt fm. J Comput Chem. 2005 Jul 30;26(10):1006-20. doi: 10.1002/jcc.20233. J Comput Chem. 2005. PMID: 15880815

3

Hydrogen-hydrogen bonding in planar biphenyl, predicted by atoms-in-molecules theory, does not exist.

Poater J, Solà M, Bickelhaupt FM. Poater J, et al. Among authors: bickelhaupt fm. Chemistry. 2006 Mar 20;12(10):2889-95. doi: 10.1002/chem.200500850. Chemistry. 2006. PMID: 16528767

4

A model of the chemical bond must be rooted in quantum mechanics, provide insight, and possess predictive power.

Poater J, Solà M, Bickelhaupt FM. Poater J, et al. Among authors: bickelhaupt fm. Chemistry. 2006 Mar 20;12(10):2902-5. doi: 10.1002/chem.200600057. Chemistry. 2006. PMID: 16528769

5

Bonding in methylalkalimetals (CH(3)M)(n) (M = Li, Na, K; n = 1, 4). Agreement and divergences between AIM and ELF analyses.

Matito E, Poater J, Bickelhaupt FM, Solà M. Matito E, et al. Among authors: bickelhaupt fm. J Phys Chem B. 2006 Apr 13;110(14):7189-98. doi: 10.1021/jp057517n. J Phys Chem B. 2006. PMID: 16599485

6

Polycyclic benzenoids: why kinked is more stable than straight.

Poater J, Visser R, Solà M, Bickelhaupt FM. Poater J, et al. Among authors: bickelhaupt fm. J Org Chem. 2007 Feb 16;72(4):1134-42. doi: 10.1021/jo061637p. J Org Chem. 2007. PMID: 17288368

7

Energy landscapes of nucleophilic substitution reactions: a comparison of density functional theory and coupled cluster methods.

Swart M, Solà M, Bickelhaupt FM. Swart M, et al. Among authors: bickelhaupt fm. J Comput Chem. 2007 Jul 15;28(9):1551-1560. doi: 10.1002/jcc.20653. J Comput Chem. 2007. PMID: 17342711

8

Didehydrophenanthrenes: structure, singlet-triplet splitting, and aromaticity.

Poater J, Bickelhaupt FM, Solà M. Poater J, et al. Among authors: bickelhaupt fm. J Phys Chem A. 2007 Jun 14;111(23):5063-70. doi: 10.1021/jp0714320. Epub 2007 May 23. J Phys Chem A. 2007. PMID: 17518454

9

PyFrag--Streamlining your reaction path analysis.

Zeist WJ, Guerra CF, Bickelhaupt FM. Zeist WJ, et al. Among authors: bickelhaupt fm. J Comput Chem. 2008 Jan 30;29(2):312-5. doi: 10.1002/jcc.20786. J Comput Chem. 2008. PMID: 17557284

10

Hypervalent versus nonhypervalent carbon in noble-gas complexes.

Pierrefixe SC, Poater J, Im C, Bickelhaupt FM. Pierrefixe SC, et al. Among authors: bickelhaupt fm. Chemistry. 2008;14(23):6901-11. doi: 10.1002/chem.200800013. Chemistry. 2008. PMID: 18576444

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