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Results 1 to 25 of 195202

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A computational study on nanocrystalline SnO2 : Adsorption of CO and O2 onto defective nanograinsMAZZONE, A. M; MORANDI, V.Applied surface science. 2007, Vol 253, Num 8, pp 4010-4015, issn 0169-4332, 6 p.Article

Computational studies of the interactions between emeraldine and palladium atomBIALEK, Beata.Surface science. 2006, Vol 600, Num 8, pp 1679-1683, issn 0039-6028, 5 p.Conference Paper

Interactions of lead with carboxyl and hydroxyl-decorated(10, 0) single-walled carbon nanotubes: First-principle calculationsBASTOS, M; CAMPS, I.Applied surface science. 2013, Vol 285, pp 198-204, issn 0169-4332, 7 p., bArticle

Electron tunneling in the presence of adsorbed moleculesHOFT, R. C; FORD, M. J; CORTIE, M. B et al.Surface science. 2007, Vol 601, Num 24, pp 5715-5720, issn 0039-6028, 6 p.Conference Paper

First-principles calculations of the structural and electronic properties of the cubic CaZrO3 (001) surfacesBRIK, M. G; MA, C.-G; KRASNENKO, V et al.Surface science. 2013, Vol 608, pp 146-153, issn 0039-6028, 8 p.Article

First-principles investigation of Co wires at Pt(111) step-edgesBAUD, S; BIHLMAYER, G; BLÜGEL, S et al.Surface science. 2006, Vol 600, Num 18, pp 4301-4304, issn 0039-6028, 4 p.Conference Paper

Adsorption of pentacene on a silicon surfaceCHOUDHARY, D; CLANCY, P; BOWLER, D. R et al.Surface science. 2005, Vol 578, Num 1-3, pp 20-26, issn 0039-6028, 7 p.Article

Optical, Mechanical, and Opto-Mechanical Switching of Anchored Dithioazobenzene BridgesTURANSKY, Robert; KONOPKA, Martin; DOLTSINIS, Nikos L et al.ChemPhysChem (Print). 2010, Vol 11, Num 2, pp 345-348, issn 1439-4235, 4 p.Article

Possible reaction pathway in methanol dehydrogenation on Pt and Ag surfaces/clusters starting from O-H scission : Dipped adcluster model studyWATANABE, Takahiro; EHARA, Masahiro; KURAMOTO, Kei et al.Surface science. 2009, Vol 603, Num 4, pp 641-646, issn 0039-6028, 6 p.Article

Microsolvation of an ionic dopant in small 4He clusters : OH+(3Σ)(4He)N via genetic algorithm optimizationsMARINETTI, Fabio; BODO, Enrico; GIANTURCO, Franco A et al.ChemPhysChem (Print). 2007, Vol 8, Num 1, pp 93-100, issn 1439-4235, 8 p.Article

Beitrag zur Berechnung der isentropen Expansion des Kältemittels R22 = Contribution au calcul de l'expansion isentropique du fluide frigorigène R22 = Contribution to computation of isentropic expansion of R22 refrigerantKOUREMENOS, D. A; KAKATSIOS, X. K.Klima, Kälte, Heizung. 1985, Vol 13, Num 9, issn 0172-1984, 351Article

First-principles study of surface phonons on the A1N(110) surfaceUGUR, S; TÜTÜNCÜ, H. M; SRIVASTAVA, G. P et al.Surface science. 2004, Vol 566-68, pp 904-908, issn 0039-6028, 5 p., 2Conference Paper

Theoretical studies on electronic states of Rh-C60NAKANO, S; KITAGAWA, Y; KAKAWAKAMI, T et al.Synthetic metals. 2003, Vol 135-36, pp 779-780, issn 0379-6779, 2 p.Conference Paper

Interaction Modes and Absolute Affinities of α-Amino Acids for Mn2+: A Comprehensive PictureHASSAN KHODABANDEH, M; REISI, Hamid; DAVARI, Mehdi D et al.ChemPhysChem (Print). 2013, Vol 14, Num 8, pp 1733-1745, issn 1439-4235, 13 p.Article

Photoelectron spectroscopic studies of the interfacial reaction between glass and commercial adhesiveWANG, Y. Q; CHEN, J; GAO, F et al.Surface and interface analysis. 2009, Vol 41, Num 6, pp 463-470, issn 0142-2421, 8 p.Article

CECAM Workshop on Linear-scaling ab initio calculations: applications and future directionsJournal of physics. Condensed matter (Print). 2008, Vol 20, Num 29, issn 0953-8984, 290301.1-294215.8 [124 p.]Conference Paper

Ab-initio electronic and optical properties of low dimensional systems : From single particle to many-body approachesPALUMMO, M; BRUNO, M; PULCI, O et al.Surface science. 2007, Vol 601, Num 13, pp 2696-2701, issn 0039-6028, 6 p.Conference Paper

Adsorption mechanisms of fluorocarbon polymers at ultra low-k surfacesLEITSMANN, R; BÖHM, O; PLÄNITZ, Ph et al.Surface science. 2010, Vol 604, Num 19-20, pp 1808-1812, issn 0039-6028, 5 p.Article

Calculating anharmonic vibrational frequencies of molecules adsorbed on surfaces directly from ab initio energies with a molecule-independent method: H2O on Pt(111)MANZHOS, Sergei; CARRINGTON, Tucker; YAMASHITA, Koichi et al.Surface science. 2011, Vol 605, Num 5-6, pp 616-622, issn 0039-6028, 7 p.Article

Adsorption of Si on Ag(0 0 1) from ab initio studyHE, Guo-Min.Surface science. 2009, Vol 603, Num 13, pp 2021-2029, issn 0039-6028, 9 p.Article

The extended-LAPW-based k.p method for complex band structure calculationsKRASOVSKII, E. E; SCHATTKE, W.Solid state communications. 1995, Vol 93, Num 9, pp 775-779, issn 0038-1098Article

A completely general methodology for fitting three-dimensional ab initio potential energy surfacesSALAZAR, Michael R.Chemical physics letters. 2002, Vol 359, Num 5-6, pp 460-465, issn 0009-2614Article

Magnetization changes induced by 4d/5sp impurities in ironHAAS, H; COTTENIER, S.Journal of magnetism and magnetic materials. 2001, Vol 226-30, pp 1035-1037, issn 0304-8853, 1Conference Paper

A new method of ab initio calculation of the magnetocrystalline anisotropy energy in relativistic ferromagnetsOSTANIN, S. A; SHIROKOVSKII, V. P.Journal of magnetism and magnetic materials. 1994, Vol 135, Num 2, pp 135-140, issn 0304-8853Article

Structural conformations and electronic properties of biphenyl adsorbed on the clean and on the partially hydrogenated Si(100) surface : An ab initio calculationLIMA, C. P; MIWA, R. H; SCHMIDT, T. M et al.Surface science. 2008, Vol 602, Num 15, pp 2634-2638, issn 0039-6028, 5 p.Article

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