Ayers PW - Search Results

1

Nine questions on energy decomposition analysis.

Andrés J, Ayers PW, Boto RA, Carbó-Dorca R, Chermette H, Cioslowski J, Contreras-García J, Cooper DL, Frenking G, Gatti C, Heidar-Zadeh F, Joubert L, Martín Pendás Á, Matito E, Mayer I, Misquitta AJ, Mo Y, Pilmé J, Popelier PLA, Rahm M, Ramos-Cordoba E, Salvador P, Schwarz WHE, Shahbazian S, Silvi B, Solà M, Szalewicz K, Tognetti V, Weinhold F, Zins ÉL. Andrés J, et al. Among authors: ayers pw. J Comput Chem. 2019 Oct 5;40(26):2248-2283. doi: 10.1002/jcc.26003. Epub 2019 Jun 28. J Comput Chem. 2019. PMID: 31251411

2

Critical analysis and extension of the Hirshfeld atoms in molecules.

Bultinck P, Van Alsenoy C, Ayers PW, Carbó-Dorca R. Bultinck P, et al. Among authors: ayers pw. J Chem Phys. 2007 Apr 14;126(14):144111. doi: 10.1063/1.2715563. J Chem Phys. 2007. PMID: 17444705 Free article.

3

The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character.

Bultinck P, Clarisse D, Ayers PW, Carbo-Dorca R. Bultinck P, et al. Among authors: ayers pw. Phys Chem Chem Phys. 2011 Apr 7;13(13):6110-5. doi: 10.1039/c0cp02268c. Epub 2011 Feb 24. Phys Chem Chem Phys. 2011. PMID: 21350735 Free article.

4

Application of the electron density force to chemical reactivity.

Morell C, Ayers PW, Grand A, Chermette H. Morell C, et al. Among authors: ayers pw. Phys Chem Chem Phys. 2011 May 28;13(20):9601-8. doi: 10.1039/c0cp02083d. Epub 2011 Apr 18. Phys Chem Chem Phys. 2011. PMID: 21503299

5

Use of the dual potential to rationalize the occurrence of some DNA lesions (pyrimidic dimers).

Morell C, Labet V, Ayers PW, Genovese L, Grand A, Chermette H. Morell C, et al. Among authors: ayers pw. J Phys Chem A. 2011 Jul 14;115(27):8032-40. doi: 10.1021/jp202839u. Epub 2011 Jun 21. J Phys Chem A. 2011. PMID: 21634438

6

Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density.

Vanfleteren D, Ghillemijn D, Van Neck D, Bultinck P, Waroquier M, Ayers PW. Vanfleteren D, et al. Among authors: ayers pw. J Comput Chem. 2011 Dec;32(16):3485-96. doi: 10.1002/jcc.21933. Epub 2011 Sep 15. J Comput Chem. 2011. PMID: 21919019

7

A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails.

Tognetti V, Morell C, Ayers PW, Joubert L, Chermette H. Tognetti V, et al. Among authors: ayers pw. Phys Chem Chem Phys. 2013 Sep 14;15(34):14465-75. doi: 10.1039/c3cp51169c. Epub 2013 Jul 29. Phys Chem Chem Phys. 2013. PMID: 23892788

8

An information-theoretic resolution of the ambiguity in the local hardness.

Heidar Zadeh F, Fuentealba P, Cárdenas C, Ayers PW. Heidar Zadeh F, et al. Among authors: ayers pw. Phys Chem Chem Phys. 2014 Apr 7;16(13):6019-26. doi: 10.1039/c3cp52906a. Phys Chem Chem Phys. 2014. PMID: 24553911

9

Drug release by pH-responsive molecular tweezers: atomistic details from molecular modeling.

Mohammed AA, Burger SK, Ayers PW. Mohammed AA, et al. Among authors: ayers pw. J Comput Chem. 2014 Aug 5;35(21):1545-51. doi: 10.1002/jcc.23652. Epub 2014 Jun 25. J Comput Chem. 2014. PMID: 24962869

10

Deriving the Hirshfeld partitioning using distance metrics.

Heidar-Zadeh F, Ayers PW, Bultinck P. Heidar-Zadeh F, et al. Among authors: ayers pw. J Chem Phys. 2014 Sep 7;141(9):094103. doi: 10.1063/1.4894228. J Chem Phys. 2014. PMID: 25194360

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