Computational materials science
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
Table of contents
- 1
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Monte Carlo modeling of amorphization resulting from ion implantation in SiPelaz, Lourdes / Marqués, Luis A / Aboy, Marı́a et al. | 2002
- 6
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The role of the bond defect on silicon amorphization: a molecular dynamics studyMarqués, Luis A. / Pelaz, L. / Aboy, M. et al. | 2002
- 10
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Atomic scale computer aided design for novel semiconductor devicesLa Magna, A. / Alippi, P. / Colombo, L. et al. | 2002
- 16
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Atomistic study of ion-beam deposition conditions for hard amorphous carbonBelov, A.Yu. / Jäger, H.U. et al. | 2002
- 23
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Substitutional n-type doping of diamondLarsson, K. et al. | 2002
- 30
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Atomic scale simulation of structural relaxation processes in tetrahedral amorphous carbonBelov, A.Yu. et al. | 2002
- 36
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First principles studies of neutral vacancies diffusion in SiCRurali, R. / Hernández, E. / Godignon, P. et al. | 2002
- 43
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A modified empirical potential for energetic calculations of planar defects in GaNKioseoglou, J. / Polatoglou, H.M. / Lymperakis, L. et al. | 2002
- 50
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Ab initio molecular orbital characterization of sources for photo-assisted radical beam epitaxy of group-III nitridesHayashi, Keiji / Kanayama, Takuo / Kojima, Hideki et al. | 2002
- 58
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First principles characterization of direct transitions for high efficiency new photovoltaic materialsTablero, C. / Garcı́a, A.J. / Fernández, J.J. et al. | 2002
- 65
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Atomic layer deposition of hafnium and zirconium silicate thin filmsVainonen-Ahlgren, E. / Tois, E. / Ahlgren, T. et al. | 2002
- 70
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Heteroepitaxial growth of high-k gate oxides on silicon: insights from first-principles calculations on Zr on Si(001)Först, Clemens J / Blöchl, Peter E / Schwarz, Karlheinz et al. | 2002
- 75
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DFT investigation of HfCl4 decomposition on hydroxylated SiO2: first stage of HfO2 atomic layer depositionEstève, A. / Djafari Rouhani, M. / Jeloaica, L. et al. | 2002
- 81
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Semi-empirical calculations of the electronic and atomic structure of polarons and excitons in ABO3 perovskite crystalsEglitis, R.I. / Kotomin, E.A. / Borstel, G. et al. | 2002
- 87
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Catalytic conversion of hydrocarbons over zeolites from first principlesBenco, L. / Demuth, T. / Hutschka, F. et al. | 2002
- 96
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Characterizing cavity-like spaces in active-site models of zeolitesTorrens, F. et al. | 2002
- 102
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A quantum chemical mechanism for the water-initiated decomposition of silicaDel Bene, Janet E. / Runge, Keith / Bartlett, Rodney J. et al. | 2002
- 109
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Formation of oligomer species in the course of the TiCl4 ammonolysis and their role in Ti(IV)–Ti(III) reduction processes: A theoretical studyTimoshkin, A.Y. / Siodmiak, M. / Korkin, A.A. et al. | 2002
- 117
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Computer simulation of sputtering and oxygen desorption processes at grazing ion bombardment of Ag() surfaceDzhurakhalov, A.A. / Rahmatov, S.E. / Teshabaeva, N.A. et al. | 2002
- 123
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Ab initio tight-binding study of exciton optical and electro-optic properties of conjugated polymersPedersen, Thomas G. / Lynge, Thomas B. et al. | 2002
- 128
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Charge mobility in conjugated polymer moleculesAlmeida, A.M. / Ramos, M.M.D. / Correia, H.G. et al. | 2003
- 128
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Change mobility in conjugated polymer moleculesAlmeida, A.M. / Ramos, M.M.D. / Correia, H.G. et al. | 2002
- 133
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Structure and reactivity of aluminium amidinates in olefin polymerisationMeier, Robert J. / Koglin, Eckhard et al. | 2002
- 138
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Magnetism of monoatomic wires on vicinal surfacesSpišák, D / Hafner, J et al. | 2002
- 151
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Theoretical study of the nonlinear conductance of Di-thiol benzene coupled to Au(111) surfaces via thiol and thiolate bondsStokbro, K. / Taylor, J. / Brandbyge, M. et al. | 2002
- 161
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Theoretical study of the alkyl derivative C37H50N4O4 molecule for use as a stable molecular rectifier: geometric and electronic structuresMizuseki, Hiroshi / Niimura, Kenji / Majumder, Chiranjib et al. | 2002
- 166
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Band structure engineering of a molecular wire system composed of dimercaptoacetoamidobenzene, its derivatives, and gold clustersNolan, M. / Larsson, J.A. / Greer, J.C. et al. | 2002
- 175
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Electronic properties of Mn compounds under strainDebernardi, A. / Peressi, M. / Baldereschi, A. et al. | 2002
- 181
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Long-time scale molecular dynamics study of Co diffusion on the Au() surfaceBulou, H. / Lucas, O. / Kibaly, M. et al. | 2002
- 186
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Ordering kinetics in Ni3Al by molecular dynamicsOramus, P. / Massobrio, C. / Kozłowski, M. et al. | 2002
- 191
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Second-moment interatomic potential for Al, Ni and Ni–Al alloys, and molecular dynamics applicationPapanicolaou, N.I / Chamati, H / Evangelakis, G.A et al. | 2002
- 199
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Non-empirical study of the sliding process in the Σ3(111) grain boundary in tungstenDorfman, Simon / Fuks, David / Malbouisson, Luiz A.C. et al. | 2002
- 199
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Non-empirical study of the sliding process in the S3(111) grain boundary in tungstenDorfman, Simon et al. | 2003
- 204
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The transfer Hamiltonian: a tool for large scale simulations with quantum mechanical forcesTaylor, Carlos E. / Cory, Marshall G. / Bartlett, Rodney J. et al. | 2003
- 212
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Cell dynamics based on the metric tensor as extended variable for isothermal–isobaric molecular dynamics simulationsHernández, E. et al. | 2002
- 219
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Are DFT level calculations the answer to real-world molecular systems?Meier, Robert J. et al. | 2002
- 224
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Finite-size scaling study of the ballistic deposition model in (1+1)-dimensionsMiranda, R. / Ramos, M. / Cadilhe, A. et al. | 2002
- 231
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Author index| 2003
- xi
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E-MRS 2002 Spring Meeting Symposium A: Atomic Scale Materials DesignDjfari-Rouhani, Mehdi / Finnis, Mike / Greer, Jim et al. | 2002