Adsorption of small aromatic molecules on the (111) surfaces of noble metals: A density functional theory study with semiempirical corrections for dispersion effects.
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Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem.The role of surface defects in large organic molecule adsorption: substrate configuration effects.Interface electronic structures of reversible double-docking self-assembled monolayers on an Au(111) surfaceGrand challenges in quantum-classical modeling of molecule-surface interactions.The dynamics of benzene on Cu(111): a combined helium spin echo and dispersion-corrected DFT study into the diffusion of physisorbed aromatics on metal surfaces.Towards highly active Pd/CeO2 for alkene hydrogenation by tuning Pd dispersion and surface properties of the catalysts.First-principle modelling of forsterite surface properties: Accuracy of methods and basis sets.Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory.Reduced Pd density of states in Pd/SAM/Au junctions: the role of adsorbed hydrogen atoms.Aromatic molecules on low-index coinage metal surfaces: Many-body dispersion effects.Sensitivity analysis and uncertainty calculation for dispersion corrected density functional theory.Oligothiophene wires: impact of torsional conformation on the electronic structure.Modeling adsorption and reactions of organic molecules at metal surfaces.Structural and electronic properties of oligo- and polythiophenes modified by substituents.Force-induced mechanical response of molecule-metal interfaces: molecular nanomechanics of propanethiolate self-assembled monolayers on Au(111).Theoretical insights into the adsorption of neutral, radical and anionic thiophenols on gold(111).Towards design rules for covalent nanostructures on metal surfaces.Formation of Organometallic Intermediate States in On-Surface Ullmann Couplings.The role of the crystalline face in the ordering of 6-mercaptopurine self-assembled monolayers on gold.Adsorption of diferrocenylacetylene on Au(111) studied by scanning tunneling microscopy.A study on adatom transport through (√3 × √3)-R30°-CH3S self-assembled monolayers on Au(111) using first principles calculations.Surface supported gold-organic hybrids: on-surface synthesis and surface directed orientation.Exploring the driving forces behind the structural assembly of biphenylthiolates on Au(111).A fragment method for systematic improvement of anharmonic adsorbate vibrational frequencies: acetylene on Cu(001).Effect of dispersion correction on the Au(1 1 1)-H2O interface: a first-principles study.Implementation of empirical dispersion corrections to density functional theory for periodic systems.Joint Experimental and Computational Investigation of the Flexibility of a Diacetylene-Based Mixed-Linker MOF: Revealing the Existence of Two Low-Temperature Phase Transitions and the Presence of Colossal Positive and Giant Negative Thermal ExpansioReal-space visualization of conformation-independent oligothiophene electronic structure.Dispersion-corrected density functional theory calculations of the molecular binding of n-alkanes on Pd(111) and PdO(101).Optimizing the sputter deposition process of polymers for the Storing Matter technique using PMMA.Titration of Ce3+ ions in the CeO2(111) surface by Au adatoms.Adsorption of multivalent alkylthiols on Au(111) surface: insights from DFT.Accurate quantum-chemical description of gold complexes with pyridine and its derivatives.Local electronic properties at organic-metal interfaces: thiophene derivatives on Pt(111).A DFT study of adsorption of imidazole, triazole, and tetrazole on oxidized copper surfaces: Cu2O(111) and Cu2O(111)-w/o-CuCUSDensity Functional Theory with Modified Dispersion Correction for Metals Applied to Self-Assembled Monolayers of Thiols on Au(111)Tailoring atomic layer growth at the liquid-metal interfaceAdsorption of small aromatic molecules on gold: a DFT localized basis set study including van der Waals effects
P2860
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P2860
Adsorption of small aromatic molecules on the (111) surfaces of noble metals: A density functional theory study with semiempirical corrections for dispersion effects.
description
2010 nî lūn-bûn
@nan
2010年の論文
@ja
2010年学术文章
@wuu
2010年学术文章
@zh
2010年学术文章
@zh-cn
2010年学术文章
@zh-hans
2010年学术文章
@zh-my
2010年学术文章
@zh-sg
2010年學術文章
@yue
2010年學術文章
@zh-hant
name
Adsorption of small aromatic m ...... ctions for dispersion effects.
@en
Adsorption of small aromatic molecules on the
@nl
type
label
Adsorption of small aromatic m ...... ctions for dispersion effects.
@en
Adsorption of small aromatic molecules on the
@nl
prefLabel
Adsorption of small aromatic m ...... ctions for dispersion effects.
@en
Adsorption of small aromatic molecules on the
@nl
P2860
P356
P1476
Adsorption of small aromatic m ...... ections for dispersion effects
@en
P2093
Katrin Tonigold
P2860
P304
P356
10.1063/1.3439691
P407
P50
P577
2010-06-01T00:00:00Z