Journal ArticleDOI
Density-functional exchange-energy approximation with correct asymptotic behavior.
TLDR
This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.Abstract:
Current gradient-corrected density-functional approximations for the exchange energies of atomic and molecular systems fail to reproduce the correct 1/r asymptotic behavior of the exchange-energy density. Here we report a gradient-corrected exchange-energy functional with the proper asymptotic limit. Our functional, containing only one parameter, fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.read more
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Valence Force Field for Layered Double Hydroxide Materials Based on the Parameterization of Octahedrally Coordinated Metal Cations
TL;DR: In this article, a double-well potential was introduced to describe the oxygen-metal-oxygen bending in the octahedral host sheets of layered double hydroxide (LDH) materials.
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Two Regioisomers of Endohedral Pyrrolidinodimetallofullerenes M2@Ih‐C80(CH2)2NTrt (M=La, Ce; Trt=trityl): Control of Metal Atom Positions by Addition Positions
Michio Yamada,Mayuko Okamura,Satoru Sato,Chika I. Someya,Naomi Mizorogi,Takahiro Tsuchiya,Takeshi Akasaka,Tatsuhisa Kato,Shigeru Nagase +8 more
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Pseudorotation of natural and chemically modified biological phosphoranes: implications for RNA catalysis.
Carlos Silva López,Olalla Nieto Faza,Brent A. Gregersen,Xabier Lopez,Angel R. de Lera,Darrin M. York +5 more
TL;DR: Experimental and theoretical data suggest a dianionic oxyphosphorane transphosphorylation intermediate is kinetically indistinguishable from a transition state and is too short-lived to undergo other processes such as protonation or pseudorotation.
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Accelerating Ni(II) precatalyst initiation using reactive ligands and its impact on chain-growth polymerizations.
TL;DR: Investigation ofkel(II) complexes with varying reactive ligands provides insight into a key mechanistic step of cross-coupling reactions (reductive elimination) and highlights the importance of initiation in controlled chain-growth polymerizations.
Journal ArticleDOI
Mechanistic Aspects for the Formation of Copper Dimer Bridged by Phosphonic Acid and Extending Its Dimensionality by Organic and Inorganic Linkers: Synthesis, Structural Characterization, Magnetic Properties, and Theoretical Studies
TL;DR: In this paper, six new copper metal complexes with formulas Cu(H2O)(2,2'-bpy) (H2L)](2) center dot H4L center dot 4 H2O (1), {Cu(H 2O), 2,2-bipyridine (2.2)-bpy), 1,10phenanthroline (1,10-phen) as secondary linkers and characterized by single crystal X-ray diffraction analysis, IR spectroscopy, and thermogravimetric analysis.