Popelier PLA - Search Results

1

Decomposition of Møller-Plesset Energies within the Quantum Theory of Atoms-in-Molecules.

Tognetti V, Silva AF, Vincent MA, Joubert L, Popelier PLA. Tognetti V, et al. Among authors: popelier pla. J Phys Chem A. 2018 Sep 27;122(38):7748-7756. doi: 10.1021/acs.jpca.8b05357. Epub 2018 Sep 12. J Phys Chem A. 2018. PMID: 30207724

2

The elusive atomic rationale for DNA base pair stability.

Popelier PL, Joubert L. Popelier PL, et al. J Am Chem Soc. 2002 Jul 24;124(29):8725-9. doi: 10.1021/ja0125164. J Am Chem Soc. 2002. PMID: 12121117

3

Transferability of quantum topological atoms in terms of electrostatic interaction energy.

Rafat M, Shaik M, Popelier PL. Rafat M, et al. J Phys Chem A. 2006 Dec 21;110(50):13578-83. doi: 10.1021/jp0652190. J Phys Chem A. 2006. PMID: 17165885

4

The effects of hydrogen-bonding environment on the polarization and electronic properties of water molecules.

Devereux M, Popelier PL. Devereux M, et al. J Phys Chem A. 2007 Mar 1;111(8):1536-44. doi: 10.1021/jp067922u. Epub 2007 Feb 6. J Phys Chem A. 2007. PMID: 17279739

5

Computational study of substituent effects on the interaction energies of hydrogen-bonded Watson-Crick cytosine: guanine base pairs.

Xue C, Popelier PL. Xue C, et al. J Phys Chem B. 2008 Apr 24;112(16):5257-64. doi: 10.1021/jp7108913. Epub 2008 Mar 29. J Phys Chem B. 2008. PMID: 18373374

6

Role of short-range electrostatics in torsional potentials.

Darley MG, Popelier PL. Darley MG, et al. J Phys Chem A. 2008 Dec 18;112(50):12954-65. doi: 10.1021/jp803271w. J Phys Chem A. 2008. PMID: 18800774

7

Prediction of interaction energies of substituted hydrogen-bonded Watson-Crick cytosine:guanine(8X) base pairs.

Xue C, Popelier PL. Xue C, et al. J Phys Chem B. 2009 Mar 12;113(10):3245-50. doi: 10.1021/jp8071926. J Phys Chem B. 2009. PMID: 19260717

8

Fully analytical integration over the 3D volume bounded by the β sphere in topological atoms.

Popelier PL. Popelier PL. J Phys Chem A. 2011 Nov 17;115(45):13169-79. doi: 10.1021/jp206223g. Epub 2011 Oct 6. J Phys Chem A. 2011. PMID: 21978204

9

Unified approach to multipolar polarisation and charge transfer for ions: microhydrated Na+.

Mills MJ, Hawe GI, Handley CM, Popelier PL. Mills MJ, et al. Phys Chem Chem Phys. 2013 Nov 7;15(41):18249-61. doi: 10.1039/c3cp53204f. Phys Chem Chem Phys. 2013. PMID: 24064799

10

Comprehensive analysis of energy minima of the 20 natural amino acids.

Yuan Y, Mills MJ, Popelier PL, Jensen F. Yuan Y, et al. J Phys Chem A. 2014 Sep 11;118(36):7876-91. doi: 10.1021/jp503460m. Epub 2014 Aug 20. J Phys Chem A. 2014. PMID: 25084473

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