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Items: 1 to 20 of 104

1.

Role of dG/dw and dV/dw in AIM analysis: an approach to the nature of weak to strong interactions.

Nakanishi W, Hayashi S.

J Phys Chem A. 2013 Feb 28;117(8):1795-803. doi: 10.1021/jp3095566. Epub 2013 Feb 12.

PMID:
23347251
2.
3.

Dynamic behavior of hydrogen bonds from pure closed shell to shared shell interaction regions elucidated by AIM dual functional analysis.

Hayashi S, Matsuiwa K, Kitamoto M, Nakanishi W.

J Phys Chem A. 2013 Feb 28;117(8):1804-16. doi: 10.1021/jp3098928. Epub 2013 Feb 15.

PMID:
23347280
4.
5.

Properties of atoms under pressure: bonded interactions of the atoms in three perovskites.

Gibbs GV, Wang D, Hin C, Ross NL, Cox DF, Crawford TD, Spackman MA, Angel RJ.

J Chem Phys. 2012 Oct 28;137(16):164313. doi: 10.1063/1.4759075.

PMID:
23126716
6.

Behavior of Halogen Bonds of the Y-X⋅⋅⋅π Type (X, Y=F, Cl, Br, I) in the Benzene π System, Elucidated by Using a Quantum Theory of Atoms in Molecules Dual-Functional Analysis.

Sugibayashi Y, Hayashi S, Nakanishi W.

Chemphyschem. 2016 Aug 18;17(16):2579-89. doi: 10.1002/cphc.201600227. Epub 2016 Jun 7.

PMID:
27124373
7.

Dynamic behaviors of interactions: application of normal coordinates of internal vibrations to AIM dual functional analysis.

Nakanishi W, Hayashi S.

J Phys Chem A. 2010 Jul 15;114(27):7423-30. doi: 10.1021/jp104278j.

PMID:
20540587
8.

Polar coordinate representation of Hb(rc) versus (h2/8m)nabla2rhob(rc) at BCP in AIM analysis: classification and evaluation of weak to strong interactions.

Nakanishi W, Hayashi S, Narahara K.

J Phys Chem A. 2009 Sep 17;113(37):10050-7. doi: 10.1021/jp903622a.

PMID:
19621871
11.

Dynamic and static behavior of the H...π and E...π interactions in EH₂ adducts of benzene π-system (E = O, S, Se and Te), elucidated by QTAIM dual functional analysis.

Hayashi S, Sugibayashi Y, Nakanishi W.

Phys Chem Chem Phys. 2016 Apr 21;18(15):9948-60. doi: 10.1039/c5cp06062a. Epub 2016 Jan 28.

PMID:
26818845
12.

Hydrogen bonding interactions in PN...HX complexes: DFT and ab initio studies of structure, properties and topology.

Varadwaj PR.

J Mol Model. 2010 May;16(5):965-74. doi: 10.1007/s00894-009-0603-1. Epub 2009 Oct 23.

PMID:
19851795
13.

Bond length and local energy density property connections for non-transition-metal oxide-bonded interactions.

Gibbs GV, Spackman MA, Jayatilaka D, Rosso KM, Cox DF.

J Phys Chem A. 2006 Nov 9;110(44):12259-66.

PMID:
17078623
14.

Assessment of intermolecular interactions at three sites of the arylalkyne in phenylacetylene-containing lithium-bonded complexes: ab initio and QTAIM studies.

Zeng Y, Zhu M, Li X, Zheng S, Meng L.

J Comput Chem. 2012 May 30;33(14):1321-7. doi: 10.1002/jcc.22962. Epub 2012 Mar 20.

PMID:
22430318
15.
16.

Chiral one- and two-dimensional silver(I)-biotin coordination polymers.

Altaf M, Stoeckli-Evans H.

Acta Crystallogr C. 2013 Feb;69(Pt 2):127-37. doi: 10.1107/S0108270113000322. Epub 2013 Jan 22.

PMID:
23377677
17.

Role of directed van der Waals bonded interactions in the determination of the structures of molecular arsenate solids.

Gibbs GV, Wallace AF, Cox DF, Dove PM, Downs RT, Ross NL, Rosso KM.

J Phys Chem A. 2009 Jan 29;113(4):736-49. doi: 10.1021/jp807666b.

PMID:
19123777
20.

Orientation of the crotonaldehyde-derived N2-[3-Oxo-1(S)-methyl-propyl]-dG DNA adduct hinders interstrand cross-link formation in the 5'-CpG-3' sequence.

Cho YJ, Wang H, Kozekov ID, Kozekova A, Kurtz AJ, Jacob J, Voehler M, Smith J, Harris TM, Rizzo CJ, Lloyd RS, Stone MP.

Chem Res Toxicol. 2006 Aug;19(8):1019-29.

PMID:
16918240
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