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Items: 1 to 20 of 111

1.

First-principles calculations and electron density topological analysis of covellite (CuS).

Morales-García A, Soares AL Jr, Dos Santos EC, de Abreu HA, Duarte HA.

J Phys Chem A. 2014 Aug 7;118(31):5823-31. doi: 10.1021/jp4114706. Epub 2014 Feb 11.

PMID:
24483728
2.

Intermolecular CH···O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study.

Brovarets' OO, Yurenko YP, Hovorun DM.

J Biomol Struct Dyn. 2014;32(6):993-1022. doi: 10.1080/07391102.2013.799439. Epub 2013 Jun 3.

PMID:
23730732
3.

A theoretical investigation of the (0001) covellite surfaces.

Gaspari R, Manna L, Cavalli A.

J Chem Phys. 2014 Jul 28;141(4):044702. doi: 10.1063/1.4890374.

PMID:
25084932
4.
5.

Nature of holes, oxidation states, and hypervalency in covellite (CuS).

Conejeros S, Moreira Ide P, Alemany P, Canadell E.

Inorg Chem. 2014 Dec 1;53(23):12402-6. doi: 10.1021/ic502436a. Epub 2014 Nov 14.

PMID:
25396752
6.

Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).

Hafner J.

J Phys Condens Matter. 2008 Feb 13;20(6):060301. doi: 10.1088/0953-8984/20/06/060301. Epub 2008 Jan 24.

PMID:
21693862
7.

Copper-intercalated TiS2: electrode materials for rechargeable batteries as future power resources.

Reshak AH.

J Phys Chem A. 2009 Feb 26;113(8):1635-45. doi: 10.1021/jp810242w. Epub 2009 Jan 30.

PMID:
19183036
8.

Exploring non-covalent interactions in guanine- and xanthine-based model DNA quadruplex structures: a comprehensive quantum chemical approach.

Yurenko YP, Novotný J, Sklenář V, Marek R.

Phys Chem Chem Phys. 2014 Feb 7;16(5):2072-84. doi: 10.1039/c3cp53875c.

PMID:
24343126
9.

Aromaticity balance, π-electron cooperativity and H-bonding properties in tautomerism of salicylideneaniline: the quantum theory of atoms in molecules (QTAIM) approach.

Karabıyık H, Sevinçek R, Petek H, Aygün M.

J Mol Model. 2011 Jun;17(6):1295-309. doi: 10.1007/s00894-010-0832-3. Epub 2010 Sep 5.

PMID:
20820826
10.

Nanoscale Transformations in Covellite (CuS) Nanocrystals in the Presence of Divalent Metal Cations in a Mild Reducing Environment.

Xie Y, Bertoni G, Riedinger A, Sathya A, Prato M, Marras S, Tu R, Pellegrino T, Manna L.

Chem Mater. 2015 Nov 10;27(21):7531-7537. Epub 2015 Oct 29.

11.
12.

Bonding study in all-metal clusters containing Al4 units.

Mandado M, Krishtal A, Van Alsenoy C, Bultinck P, Hermida-Ramón JM.

J Phys Chem A. 2007 Nov 22;111(46):11885-93. Epub 2007 Oct 30.

PMID:
17966993
13.

Oxidation state of uranium in A6Cu12U2S15 (A = K, Rb, Cs) compounds.

Malliakas CD, Yao J, Wells DM, Jin GB, Skanthakumar S, Choi ES, Balasubramanian M, Soderholm L, Ellis DE, Kanatzidis MG, Ibers JA.

Inorg Chem. 2012 Jun 4;51(11):6153-63. doi: 10.1021/ic300172k. Epub 2012 May 14.

PMID:
22583149
14.

Computing the properties of the copper thioarsenite complex, CuAsS(SH)(OH).

Tossell JA.

Inorg Chem. 2001 Dec 3;40(25):6487-92.

PMID:
11720505
16.
17.
18.

Molecular structure, heteronuclear resonance assisted hydrogen bond analysis, chemical reactivity and first hyperpolarizability of a novel ethyl-4-{[(2,4-dinitrophenyl)-hydrazono]-ethyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate: a combined DFT and AIM approach.

Singh RN, Kumar A, Tiwari RK, Rawat P, Baboo V, Verma D.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jun 15;92:295-304. doi: 10.1016/j.saa.2012.02.086. Epub 2012 Mar 2.

PMID:
22446779
19.

Density functional theory and QT atoms-in-molecules study on the hydration of CuI and AgI ions and sulfides.

Ni B, Kramer JR, Werstiuk NH.

J Phys Chem A. 2005 Mar 3;109(8):1548-58.

PMID:
16833476
20.

Aqueous copper sulfide clusters as intermediates during copper sulfide formation.

Luther GW 3rd, Theberge SM, Rozan TF, Rickard D, Rowlands CC, Oldroyd A.

Environ Sci Technol. 2002 Feb 1;36(3):394-402.

PMID:
11871554
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