Computer Simulation in Materials Science 1991
DOI: 10.1007/978-94-011-3546-7_20
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Cited by 3 publications
(3 citation statements)
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“…Transition-element metal-metal and metal-ligand bonding is very important in many application areas [97,[131][132][133][134][135][136][137][138][139][140][141][142][143][144][145][146][147]], but we have shown [14,38,39] that functionals with a high percentage of HF exchange are not suitable for the prediction of metal-metal and metal-ligand bonding in transition-metalcontaining molecules with unsaturated valences, apparently in large part due to the multireference character of open-shell transition-metal species. In Table 19, we give the results of the TMRE48 database only for the 14 functionals that do not have full HF exchange.…”
Section: Transition Element Bond Energiesmentioning
confidence: 99%
“…Transition-element metal-metal and metal-ligand bonding is very important in many application areas [97,[131][132][133][134][135][136][137][138][139][140][141][142][143][144][145][146][147]], but we have shown [14,38,39] that functionals with a high percentage of HF exchange are not suitable for the prediction of metal-metal and metal-ligand bonding in transition-metalcontaining molecules with unsaturated valences, apparently in large part due to the multireference character of open-shell transition-metal species. In Table 19, we give the results of the TMRE48 database only for the 14 functionals that do not have full HF exchange.…”
Section: Transition Element Bond Energiesmentioning
confidence: 99%
“…52,60,[133][134][135][136][137][138][139][140][141][142][143][144][145][146] Thus M06-L is the only functional in the top three for all these databases.…”
Section: Vd Transition Element Bond Energiesmentioning
confidence: 99%
“…The results show progressive distortions of the bond angles in the chains to reduce the free energy of chain packing. Also using molecular dynamics simulation, Klein and Hautman 24 agree that it is difficult to reach an equilibrium structure by restricting the S atoms on Au͑001͒ surfaces and that the chains are likely to be distorted from the normal all trans conformation if forced to do so. All these studies indicate the complex competition between the interchain van der Waals interaction and S/Au interaction as the likely cause why, for n-alkane thiols self-assembled on Au͑001͒, no detailed unambiguous structure has yet been reported.…”
Section: Introductionmentioning
confidence: 99%