نتایج جستجو برای: transition elements

تعداد نتایج: 527630  

Journal: :The Journal of organic chemistry 2005
Anna Torrent Iván González Anna Pla-Quintana Anna Roglans Marcial Moreno-Mañas Teodor Parella Jordi Benet-Buchholz

[reaction: see text] Nitrogen-containing 15-membered triacetylenic macrocycles known as 1,6,11-tris(arylsulfonyl)-1,6,11-triazacyclopentadeca-3,8,13-triynes (1) and enediynic macrocycles called 1,6,11-tris(arylsulfonyl)-1,6,11-triazacyclopentadeca-3-ene-8,13-diynes (4 and 5) were satisfactorily prepared. [2+2+2] cycloisomerization processes catalyzed by transition metals were tested in the abov...

Journal: :Chemical communications 2015
Sébastien Dhers Jean-Pierre Costes Philippe Guionneau Carley Paulsen Laure Vendier Jean-Pascal Sutter

Rare cases of genuine (i.e. field-free) SMM have been found for mixed 3d-4f-5d ring-shaped compounds with Tb(III) (Ueff/kB = 23.0 K) or Dy(III) (Ueff/kB = 26.4 K). The ferromagnetic interactions between the transition metals are shown to play an essential role in this feature.

Journal: :Physical review letters 2006
J Braun J Minár H Ebert M I Katsnelson A I Lichtenstein

The electronic structure of ferromagnetic 3d-transition metals in the vicinity of the Fermi level is dominated by the spin-polarized d bands. Experimentally, this energy region can be probed in detail by means of angle-resolved ultraviolet photoemission and inverse photoemission. In several earlier studies the measured spectra were described either within a single-particle approach based on the...

Journal: :The Journal of chemical physics 2009
Detlev Figgen Kirk A Peterson Michael Dolg Hermann Stoll

New relativistic energy-consistent pseudopotentials have been generated for the 5d transition metals Hf-Pt. The adjustment was done in numerical two-component multiconfiguration Hartree-Fock calculations, using atomic valence-energy spectra from four-component multiconfiguration Dirac-Hartree-Fock calculations as reference data. The resulting two-component pseudopotentials replace the [Kr]4d(10...

Journal: :Dalton transactions 2012
Nathan C Smythe Derek P Butler Curtis E Moore William R McGowan Arnold L Rheingold Laurance G Beauvais

A technique for preparing heterobimetallic frameworks with tunable metal sites is demonstrated by the synthesis of a new two-dimensional metal-organic framework that is constructed from tetra(4-carboxyphenyl)porphyrin and Cd(II) species. The solid can be prepared in the presence of other divalent transition metals to yield the same framework with the smaller metal ions occupying the porphyrin l...

Journal: :Physical review letters 2012
Letizia Chiodo Lucian A Constantin Eduardo Fabiano Fabio Della Sala

We construct a generalized gradient approximation of the exchange-correlation energy that satisfies the nonuniform scaling in one dimension and is accurate in the whole quasi-two-dimensional (Q2D) regime. Using spatial and energetic analyses of metal (111) surfaces, we show that the Q2D behavior is important at the surface of most transition metals, and that the here proposed Q2D-generalized gr...

Journal: :Physical review letters 2011
M J Han Xin Wang C A Marianetti A J Millis

Dynamical mean-field methods are used to calculate the phase diagram, many-body density of states, relative orbital occupancy, and Fermi-surface shape for a realistic model of LaNiO(3)-based superlattices. The model is derived from density-functional band calculations and includes oxygen orbitals. The combination of the on-site Hunds interaction and charge transfer between the transition metal ...

Journal: :Physical chemistry chemical physics : PCCP 2006
José-Luis Carreón-Macedo Jeremy N Harvey

Large basis CCSD(T) calculations are used to calculate the energetics of 3Fe(CO)4, 1Fe(CO)4 and 1Fe(CO)4(L), L = Xe, CH4, H2 and CO. . The relative energy of the excited singlet state of Fe(CO)4 with respect to the ground triplet state is not known experimentally, and various lower levels of theory predict very different results. Upon extrapolating to the infinite basis set limit, and including...

Journal: :Physical review. E, Statistical, nonlinear, and soft matter physics 2006
A P J Jansen C Popa W K Offermans

We present a method to compute harmonic vibrations that uses the structures and the forces in the structures that are obtained from a geometry optimization. It does not require any additional electronic structure calculations. The method generally takes only on the order of minutes on a regular PC, but it does not guarantee the calculation of all vibrations of a system. Tests on small adsorbate...

Journal: :Journal of the American Chemical Society 2011
Junfeng Gao Joanne Yip Jijun Zhao Boris I Yakobson Feng Ding

The nucleation of graphene on a transition metal surface, either on a terrace or near a step edge, is systematically explored using density functional theory calculations and applying the two-dimensional (2D) crystal nucleation theory. Careful optimization of the supported carbon clusters, C(N) (with size N ranging from 1 to 24), on the Ni(111) surface indicates a ground state structure transfo...

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