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Response of Si- and Al-doped graphenes toward HCN: A computational studyRASTEGAR, Somayeh F; AHMADI PEYGHAN, Ali; HADIPOUR, Nasser L et al.Applied surface science. 2013, Vol 265, pp 412-417, issn 0169-4332, 6 p.Article

Reversible adsorption change of 2-amino-4,5-imidazoledicarbonitrile on Ag electrode surfaces by potential-dependent surface-enhanced Raman scatteringYUN HEE JANG; HWANG, Sungu; CHO, Keunchang et al.Surface and interface analysis. 2011, Vol 43, Num 3, pp 757-762, issn 0142-2421, 6 p.Article

First-principles study on the structural and electronic properties of graphene upon benzene and naphthalene adsorptionALZAHRANI, A. Z.Applied surface science. 2010, Vol 257, Num 3, pp 807-810, issn 0169-4332, 4 p.Article

Theoretical study of Ni adsorption on the GaN(0 0 01 ) surfaceGONZALEZ-HERNANDEZ, Rafael; LOPEZ, William; ORTEGA, César et al.Applied surface science. 2010, Vol 256, Num 22, pp 6495-6498, issn 0169-4332, 4 p.Article

Instability, intermixing and electronic structure at the epitaxial LaAlO₃/SrTiO₃(001) heterojunctionCHAMBERS, S. A; ENGELHARD, M. H; GARFUNKEL, E et al.Surface science reports. 2010, Vol 65, Num 10-12, pp 317-352, issn 0167-5729, 36 p.Article

Interaction of Li⁺ ions with ethylene carbonate (EC): Density functional theory calculationsDATT BHATT, Mahesh; CHO, Maenghyo; CHO, Kyeongjae et al.Applied surface science. 2010, Vol 257, Num 5, pp 1463-1468, issn 0169-4332, 6 p.Article

Metal-organic interaction probed by First Principles STM simulationsBOCQUET, Marie-Laure; BIN WANG.Progress in surface science. 2010, Vol 85, Num 9-12, pp 435-459, issn 0079-6816, 25 p.Article

Monte Carlo study of oxidation of the 3C-SiC(0 01)3×2 surfaceOWCZAREK, S; WACHOWICZ, E; KIEJNA, A et al.Applied surface science. 2008, Vol 254, Num 14, pp 4352-4356, issn 0169-4332, 5 p.Conference Paper

First-principles investigation of the atomic and electronic structures of α -Al₂O₃(0001 ) /Ni(111) interfacesSIQI SHI; TANAKA, Shingo; KOHYAMA, Masanori et al.Journal of the American Ceramic Society. 2007, Vol 90, Num 8, pp 2429-2440, issn 0002-7820, 12 p.Article

A theoretical study of Fe adsorption along Bi-nanolines on the H/Si(0 0 1) surfaceMIWA, R. H; ORELLANA, W; SRIVASTAVA, G. P et al.Applied surface science. 2007, Vol 254, Num 1, pp 96-98, issn 0169-4332, 3 p.Conference Paper

A comparative first-principles study of ZnS and ZnO in zinc blende structureWANG, S. Q.Journal of crystal growth. 2006, Vol 287, Num 1, pp 185-188, issn 0022-0248, 4 p.Conference Paper

Binding property and structure of aromatic isocyanide self-assembly monolayers on Ag and Au surfacesKIM, Sungil; IHM, Kyuwook; KANG, Tai-Hee et al.Surface and interface analysis. 2005, Vol 37, Num 3, pp 294-299, issn 0142-2421, 6 p.Article

Periodic density functional investigation of lewis acid sites in zeolites : relative strength order as revealed from NH₃ adsorptionELANANY, Mohamed; KOYAMA, Michihisa; KUBO, Momoji et al.Applied surface science. 2005, Vol 246, Num 1-3, pp 96-101, issn 0169-4332, 6 p.Article

Structural growth in iron oxide clusters : Rings, towers, and hollow drumsJONES, N. O; REDDY, B. V; RASOULI, F et al.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 16, pp 165411.1-165411.4, issn 1098-0121Article

Insulators at the ultrathin limit: electronic structure studied by scanning tunnelling microscopy and scanning tunnelling spectroscopySCHINTKE, Silvia; SCHNEIDER, Wolf-Dieter.Journal of physics. Condensed matter (Print). 2004, Vol 16, Num 4, pp R49-R81, issn 0953-8984Article

Interface sensitivity in quantum transport through single moleculesTAGAMI, Katsunori; LIGUANG WANG; TSUKADA, Masaru et al.Nano letters (Print). 2004, Vol 4, Num 2, pp 209-212, issn 1530-6984, 4 p.Article

Parallel implementation of time-dependent density functional theoryBURDICK, W. Russell; SAAD, Yousef; KRONIK, Leeor et al.Computer physics communications. 2004, Vol 156, Num 1, pp 22-42, issn 0010-4655, 21 p.Article

Electrical response of molecular chains from density functional theoryKÜMMEL, Stephan; KRONIK, Leeor; PERDEW, John P et al.Physical review letters. 2004, Vol 93, Num 21, pp 213002.1-213002.4, issn 0031-9007Article

Hydrogen welding and hydrogen switches in a monatomic gold nanowireBARNETT, Robert N; HÄKKINEN, Hannu; SCHERBAKOV, Andrew G et al.Nano letters (Print). 2004, Vol 4, Num 10, pp 1845-1852, issn 1530-6984, 8 p.Article

Investigation of the relative stabilities of various allotropic phases of elemental tellurium under pressure and their interconversion paths by electronic structure calculations and crystal structure analysesSOULARD, C; ROCQUEFELTE, X; EVAIN, M et al.Journal of solid state chemistry (Print). 2004, Vol 177, Num 12, pp 4724-4731, issn 0022-4596, 8 p.Article

Donor and acceptor states in diamondGOSS, J. P; BRIDDON, P. R; JONES, R et al.Diamond and related materials. 2004, Vol 13, Num 4-8, pp 684-690, issn 0925-9635, 7 p.Conference Paper

Density-functional calculations of self-capacitances of carbon nanostructuresNAKAOKA, N; WATANABE, K.Thin solid films. 2004, Vol 464-65, pp 346-349, issn 0040-6090, 4 p.Conference Paper

Atomic mechanism of the Re and Ru strengthening effect on the γ-γ' interface of Ni-based single-crystal superalloys: a first-principles studyCHEN, K; ZHAO, L. R; TSE, John S et al.Philosophical magazine (2003. Print). 2003, Vol 83, Num 14, pp 1685-1698, issn 1478-6435, 14 p.Article

Efficient linear scaling geometry optimization and transition-state search for direct wavefunction optimization schemes in density functional theory using a plane-wave basisBILLETER, Salomon R; CURIONI, Alessandro; ANDREONI, Wanda et al.Computational materials science. 2003, Vol 27, Num 4, pp 437-445, issn 0927-0256, 9 p.Article