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Items: 1 to 20 of 117

1.

The Ehrenfest force topology: a physically intuitive approach for analyzing chemical interactions.

Maza JR, Jenkins S, Kirk SR, Anderson JS, Ayers PW.

Phys Chem Chem Phys. 2013 Nov 7;15(41):17823-36. doi: 10.1039/c3cp52687a.

PMID:
24045853
2.

The Ehrenfest force field: Topology and consequences for the definition of an atom in a molecule.

Martín Pendás A, Hernández-Trujillo J.

J Chem Phys. 2012 Oct 7;137(13):134101. doi: 10.1063/1.4755326.

PMID:
23039579
3.

Hybrid QTAIM and electrostatic potential-based quantum topology phase diagrams for water clusters.

Kumar A, Gadre SR, Chenxia X, Tianlv X, Kirk SR, Jenkins S.

Phys Chem Chem Phys. 2015 Jun 21;17(23):15258-73. doi: 10.1039/c5cp01039j.

PMID:
25992948
4.

DFT-UX3LYP studies on the coordination chemistry of Ni2+. Part 1: Six coordinate [Ni(NH3)n(H2O)(6-n)]2+ complexes.

Varadwaj PR, Cukrowski I, Marques HM.

J Phys Chem A. 2008 Oct 23;112(42):10657-66. doi: 10.1021/jp803961s.

PMID:
18823109
5.

QTAIM and stress tensor interpretation of the (H2 O)5 potential energy surface.

Xu T, Farrell J, Xu Y, Momen R, Kirk SR, Jenkins S, Wales DJ.

J Comput Chem. 2016 Dec 5;37(31):2712-2721. doi: 10.1002/jcc.24498.

PMID:
27696459
6.
7.

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.

PMID:
22430318
8.

Hydrogen bonding interactions in noradrenaline-DMSO complexes: DFT and QTAIM studies of structure, properties and topology.

Huang Z, Dai Y, Yu L, Wang H.

J Mol Model. 2011 Oct;17(10):2609-21. doi: 10.1007/s00894-011-0956-0.

PMID:
21258830
9.

The response of the electronic structure to electronic excitation and double bond torsion in fulvene: a combined QTAIM, stress tensor and MO perspective.

Jenkins S, Blancafort L, Kirk SR, Bearpark MJ.

Phys Chem Chem Phys. 2014 Apr 21;16(15):7115-26. doi: 10.1039/c4cp00003j.

PMID:
24618666
10.

Electronic stress as a guiding force for chemical bonding.

Guevara-García A, Ayers PW, Jenkins S, Kirk SR, Echegaray E, Toro-Labbe A.

Top Curr Chem. 2014;351:103-24. doi: 10.1007/128_2011_193.

PMID:
21796514
11.

Dual bonding between H2O/H2S and AgCl/CuCl: Cu/Ag bond, sister bond to Au bond.

Zhang G, Zhao X, Chen D.

J Phys Chem A. 2013 Oct 24;117(42):10944-50. doi: 10.1021/jp407890t.

PMID:
24070212
12.

Topology of electron charge density for chemical bonds from valence bond theory: a probe of bonding types.

Zhang L, Ying F, Wu W, Hiberty PC, Shaik S.

Chemistry. 2009;15(12):2979-89. doi: 10.1002/chem.200802134.

PMID:
19191241
13.
14.

Continua of interactions between pairs of atoms in molecular crystals.

Dominiak PM, Makal A, Mallinson PR, Trzcinska K, Eilmes J, Grech E, Chruszcz M, Minor W, Woźniak K.

Chemistry. 2006 Feb 20;12(7):1941-9.

PMID:
16389615
15.

The topology of the Ehrenfest force density revisited. A different perspective based on Slater-type orbitals.

Dillen J.

J Comput Chem. 2015 May 5;36(12):883-90. doi: 10.1002/jcc.23869.

PMID:
25758059
16.

A new visualization scheme of chemical energy density and bonds in molecules.

Tachibana A.

J Mol Model. 2005 Sep;11(4-5):301-11.

PMID:
15889293
18.

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.

PMID:
19851795
19.
20.

Strength and nature of hydrogen bonding interactions in mono- and di-hydrated formamide complexes.

Angelina EL, Peruchena NM.

J Phys Chem A. 2011 May 12;115(18):4701-10. doi: 10.1021/jp1105168.

PMID:
21506592

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