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Items: 1 to 20 of 88

1.

Ab initio models for ZnS surfaces: Influence of cluster size on surface properties.

Muilu J, Pakkanen TA.

Phys Rev B Condens Matter. 1994 Apr 15;49(16):11185-11190. No abstract available.

PMID:
10009968
2.

Ab initio ground and excited state potential energy surfaces for NO-Kr complex and dynamics of Kr solids with NO impurity.

Castro-Palacios JC, Rubayo-Soneira J, Ishii K, Yamashita K.

J Chem Phys. 2007 Apr 7;126(13):134315.

PMID:
17430040
3.

A hierarchical construction scheme for accurate potential energy surface generation: an application to the F+H2 reaction.

Fu B, Xu X, Zhang DH.

J Chem Phys. 2008 Jul 7;129(1):011103. doi: 10.1063/1.2955729.

PMID:
18624461
4.

Ab initio structure study from in-house powder diffraction of a novel ZnS(EN)0.5 structure with layered wurtzite ZnS fragment.

Ouyang X, Tsai TY, Chen DH, Huang QJ, Cheng WH, Clearfield A.

Chem Commun (Camb). 2003 Apr 7;(7):886-7. Erratum in: Chem Commun (Camb). 2003 May 7;(9):1107.

PMID:
12739661
5.

Investigating bonding in small silicon-carbon clusters: exploration of the potential energy surfaces of Si3C4, Si4C3, and Si4C4 using ab initio molecular dynamics.

Bertolus M, Finocchi F, Millie P.

J Chem Phys. 2004 Mar 1;120(9):4333-43. Erratum in: J Chem Phys. 2004 Jun 8;120(22):10853.

PMID:
15268603
8.

Ab initio study of small acetonitrile cluster anions.

Takayanagi T.

J Chem Phys. 2005 Jun 22;122(24):244307.

PMID:
16035757
10.

Size and structure dependence of carbon monoxide chemisorption on cobalt clusters.

Reboredo FA, Galli G.

J Phys Chem B. 2006 Apr 20;110(15):7979-84.

PMID:
16610897
11.

Calculating geochemical reaction pathways--exploration of the inner-sphere water exchange mechanism in Al(H2O)6(3+)(aq) + nH2O with ab Initio calculations and molecular dynamics.

Evans RJ, Rustad JR, Casey WH.

J Phys Chem A. 2008 May 1;112(17):4125-40. doi: 10.1021/jp7116888. Epub 2008 Mar 27.

PMID:
18366199
12.

Ab initio modeling of protein/biomaterial interactions: glycine adsorption at hydroxyapatite surfaces.

Rimola A, Corno M, Zicovich-Wilson CM, Ugliengo P.

J Am Chem Soc. 2008 Dec 3;130(48):16181-3. doi: 10.1021/ja806520d.

PMID:
18989958
13.
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15.

Ab initio surface phase diagram of the {104} calcite surface.

Kerisit S, Marmier A, Parker SC.

J Phys Chem B. 2005 Oct 6;109(39):18211-3.

PMID:
16853340
16.

Ab initio high-pressure structural and electronic properties of ZnS.

Jaffe JE, Pandey R, Seel MJ.

Phys Rev B Condens Matter. 1993 Mar 15;47(11):6299-6303. No abstract available.

PMID:
10004592
17.

Full-dimensional, ab initio potential energy and dipole moment surfaces for water.

Wang Y, Shepler BC, Braams BJ, Bowman JM.

J Chem Phys. 2009 Aug 7;131(5):054511. doi: 10.1063/1.3196178.

PMID:
19673578
18.

Atomic properties of element 113 and its adsorption on inert surfaces from ab initio Dirac-Coulomb calculations.

Pershina V, Borschevsky A, Eliav E, Kaldor U.

J Phys Chem A. 2008 Dec 25;112(51):13712-6. doi: 10.1021/jp8061306.

PMID:
19049424
19.

Theory of alkyl-terminated silicon quantum dots.

Reboredo FA, Galli G.

J Phys Chem B. 2005 Jan 27;109(3):1072-8.

PMID:
16851062
20.

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