The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second order Moller-Plesset perturbation theory (MP2). Errors from basis set incompleteness have been minimized in both the MP2 reference data and the DFT calculations, thus enabling a consistent systematic evaluation of the true performance of the tested functionals. Among all the functionals considered, the hybrid X3LYP and PBE0 functionals offer the best performance and among the nonhybrid generalized gradient approximation functionals, mPWLYP and PBE1W perform best. The popular BLYP and B3LYP functionals consistently underbind and PBE and PW91 display rather variable performance with cluster size.
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ACS Catal
January 2025
Institute of Chemical and Bioengineering, Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg, 1, 8093 Zurich, Switzerland.
Buchwald-Hartwig (BH) aminations are crucial for synthesizing arylamine motifs in numerous bioactive molecules and fine chemicals. While homogeneous palladium complexes can be effective catalysts, their high costs and environmental impact motivate the search for alternative approaches. Heterogeneous palladium single-atom catalysts (SAC) offer promising recoverable alternatives in C-C cross-couplings.
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January 2025
Department of Surface and Plasma Science, Faculty of Mathematics and Physics, Charles University, V Holešovičkách 2, 180 00 Prague 8, Czech Republic.
Achieving the optimal balance between cost-efficiency and stability of oxygen reduction reaction (ORR) catalysts is currently among the key research focuses aiming at reaching a broader implementation of proton-exchange membrane fuel cells (PEMFCs). To address this challenge, we combine two well-established strategies to enhance both activity and stability of platinum-based ORR catalysts. Specifically, we prepare ternary PtNi-Au alloys, where each alloying element plays a distinct role: Ni reduces costs and boosts ORR activity, while Au enhances stability.
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December 2024
College of Science, Engineering and Environment, University of Newcastle Callaghan NSW 2308 Australia.
The inductive effect is a central concept in chemistry and is often exemplified by the p values of acetic acid derivatives. The reduction in p is canonically attributed to the reduction in the electron density of the carboxylate group through the inductive effect. However, wave functional theory calculations presented herein reveal that the charge density of the carboxylate group is not explained by the inductive effect.
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January 2025
State Key Laboratory of Precision Blasting, Jianghan University, Wuhan 430056, People's Republic of China.
Water stemming is an efficient method of removing blasting dust by wetting. There is still a lack of methods for rapid optimization of water stemming components with high wettability. Herein, blasting dust was collected from a tunnel in Chongqing (China) to investigate its removal performance by different water stemmings.
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January 2025
Institute of Southeast Vietnamese Studies, Thu Dau Mot University, Thu Dau Mot, Binh Duong, Vietnam.
The potential applications of low-dimensional materials continue to inspire significant interest among researchers worldwide. This study investigates the properties of one-dimensional AlSi monolayers, specifically AlSi nanoribbons, and their adsorption behaviour with CO and HS molecules. The electronic, magnetic and optical properties of these systems are calculated using density functional theory and the Vienna Ab initio Simulation Package.
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