Structural and electronic properties of sodium microclusters (n = 2-20) at low and high temperatures: new insights from ab-initio molecular-dynamics studies
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A convergent synthesis of all S-configurated diastereoisomer of RP-66453 (aS,S,S,S,S,S), a peptide secondary metabolite, has been developed. The synthesis is notable for its brevity, partly because functionalized amino acids can be used directly. By combin ...
The conformational analysis of a series of configurational isomers of 2-(hydroxymethyl)azepan-3,4,5,6-tetrols 1-4 has been carried out. H-1 NMR spectroscopic data, especially vicinal J couplings and nuclear Overhauser enhancements (NOE), assisted by molecu ...
We have performed ab initio mol. dynamics simulations based on d. functional theory to characterize the structural, electronic, and dynamic properties of the three major isomeric forms of the title compd. In agreement with exptl. results, calcns. with two ...
Results of a theoretical study on the properties of Ir4 clusters in the gas–phase and on oxide surfaces are presented. The work is based on density functional theory (DFT) within the generalized gradient approximation (GGA) and ultrasoft pseudopotentials. ...
The ab initio mol. dynamics method is extended to treat exchange of electrons between mols. and a reservoir at fixed chem. potential. The method is based on a rigorously grand-canonical d. functional approach using sep. potential energy surfaces for each o ...
Discrete optimization is a difficult task common to many different areas in modern research. This type of optimization refers to problems where solution elements can assume one of several discrete values. The most basic form of discrete optimization is bin ...
Clusters of metal atoms at a fixed size can assume different structural arrangements, known as isomers, which may have nearly the same energy. Therefore at given experimental conditions distribution of these isomers can be present. While the size selection ...
The range of chem. problems that are directly accessible to first-principles mol. dynamics simulations based on d. functional theory is extended with a novel method apt to accelerate rare reactive events. The introduction of a finite electronic temp. withi ...
A review. Ab initio mol. dynamics (MD) allows realistic simulations to be performed without adjustable parameters. In recent years, the technique has been used on an increasing no. of applications to biochem. systems. Here we describe the principles on whi ...
The authors present a hybrid Car-Parrinello quantum mech./mol. mech. (QM/MM) approach that is capable of treating the dynamics of mol. systems in electronically excited states in complex environments. The potential energy surface in the excited state is de ...