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Items: 1 to 20 of 81

1.

Nano structures of group 13-15 mixed heptamer clusters: a computational study.

Mohajeri A, Ebadi M.

J Phys Chem A. 2012 May 10;116(18):4678-86. doi: 10.1021/jp302323x. Epub 2012 Apr 27.

PMID:
22506489
2.

The road to 13-15 nano structures: structures and energetics of (MYH(2))(4) tetramers (M = B, Al, Ga; Y = N, P, As).

Timoshkin AY, Schaefer HF 3rd.

J Phys Chem A. 2010 Jan 14;114(1):516-25. doi: 10.1021/jp907410h.

PMID:
19842651
3.

Theoretical studies of [MYR2]n isomers (M = B, Al, Ga; Y = N, P, As; R = H, CH3): structures and energetics of monomeric and dimeric compounds (n = 1, 2).

Timoshkin AY, Schaefer HF 3rd.

J Phys Chem A. 2008 Dec 18;112(50):13180-96. doi: 10.1021/jp801799f.

PMID:
18788719
5.

A structure-based analysis of the vibrational spectra of nitrosyl ligands in transition-metal coordination complexes and clusters.

De La Cruz C, Sheppard N.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Jan;78(1):7-28. doi: 10.1016/j.saa.2010.08.001. Epub 2010 Aug 17.

PMID:
21123107
6.
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8.

Density functional theoretical study of a series of binary azides M(N3)n (n = 3, 4).

Li QS, Duan HX.

J Phys Chem A. 2005 Oct 13;109(40):9089-94.

PMID:
16332016
9.
10.

Mononuclear homoleptic allyl complexes of the first row transition metals: species with unusual metal electronic configurations.

Pu MP, Li QS, Xie Y, King RB, Schaefer HF 3rd.

J Phys Chem A. 2011 May 5;115(17):4491-504. doi: 10.1021/jp1119712. Epub 2011 Apr 4.

PMID:
21462987
11.

Structural and thermodynamic properties of group 13 imidometallanes and their heavier analogues.

Timoshkin AY, Schaefer HF 3rd.

Inorg Chem. 2004 May 17;43(10):3080-9.

PMID:
15132613
12.

Structures and electron affinities of the di-arsenic fluorides As2Fn/As2Fn- (n=1-8).

Kasalová V, Schaefer HF 3rd.

J Comput Chem. 2005 Apr 15;26(5):411-35.

PMID:
15688438
13.

Theoretical study of the structural and electronic properties of SimGen and SimGen- (s = m + n <or= 7) clusters.

Bing D, Nguyen QC, Fan XF, Kuo JL.

J Phys Chem A. 2008 Mar 20;112(11):2235-41. doi: 10.1021/jp711172n. Epub 2008 Feb 15.

PMID:
18275174
14.

Experimental and theoretical studies of reactions of neutral vanadium and tantalum oxide clusters with NO and NH3.

Heinbuch S, Dong F, Rocca JJ, Bernstein ER.

J Chem Phys. 2010 Nov 7;133(17):174314. doi: 10.1063/1.3497652.

PMID:
21054039
15.

Oxidation of Al doped Au clusters: a first principles study.

Rajesh C, Majumder C.

J Chem Phys. 2009 Jun 21;130(23):234309. doi: 10.1063/1.3149849.

PMID:
19548729
16.

Structures and stability of B-doped Al clusters: AlnB and AlnB2 (n=1-7).

Jiang ZY, Yang CJ, Li ST.

J Chem Phys. 2005 Nov 22;123(20):204315.

PMID:
16351264
17.

Structure of molybdenum and tungsten sulfide M(x)S(y)+ clusters: experiment and DFT calculations.

Patterson MJ, Lightstone JM, White MG.

J Phys Chem A. 2008 Nov 27;112(47):12011-21. doi: 10.1021/jp807318c.

PMID:
18980366
19.

The discovery of unexpected isomers in sodium heptamers by Born-Oppenheimer molecular dynamics.

Vásquez-Pérez JM, Gamboa Martínez GU, Köster AM, Calaminici P.

J Chem Phys. 2009 Sep 28;131(12):124126. doi: 10.1063/1.3231134.

PMID:
19791871
20.

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