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Title: Steric and chain length effects in the (√(3) × √(3))R30° structures of alkanethiol self-assembled monolayers on Au(111)Author: Torres E. / Blumenau A.T. / Biedermann P.U.Language: InglésRepository: 61Subject: Alkanethiols / Density functional calculations / Gold / Monolayers / Structure elucidation / Atoms / Carbon / Chain length / Complexation / Crystal symmetry / Density functional theory / Dimers / Gold compounds / Molecular physics / Paraffins / Point defects / Potential energy / Potential energy surfaces / Quantum chemistry / Self assembled monolayers / Single crystals / Sulfur / Van der Waals forces / Alkanethiol self-assembled monolayers / Chain-chain interactions / Gradient approximation / Interaction energies / Thermal equilibriums / Van Der Waals interactions / Binding energy
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Title: Interaction of CO with an hBN surface doped with Ti and Pt: A First Principles StudyLanguage: InglésRepository: 34Subject: Atoms / Calculations / Carbon / Carbon monoxide / Molecular dynamics / Platinum / Titanium / Transition metals / Ab initio calculations / Catalytic effects / Exchange and correlation / First-principles study / Generalized gradients / Hexagonal boron nitride (h-BN) / Perdew-burke-ernzerhof / Transition metal atoms / Density functional theory / 7 INGENIERÍA Y TECNOLOGÍA
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