Listar Artículos (Química Física) por fecha de publicación
Mostrando ítems 21-40 de 257
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Combination of XANES spectroscopy and molecular dynamics to probe the local structure in disordered systems
(American Physical Society, 2001)Individual configurations obtained from molecular dynamics have been combined with the computation of x-ray absorption ...
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Proposal of an extended t-J Hamiltonian for high-Tc cuprates from ab initio calculations on embedded clusters
(American Physical Society, 2001)A series of accurate ab initio calculations on CupOq finite clusters, properly embedded in the Madelung potential of the ...
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Molecular-dynamics-based investigation of scattering path contributions to the EXAFS spectrum: The Cr3¿ aqueous solution case
(American Physical Society, 2001)Extended x-ray absorption fine structure spectra were computed based on molecular-dynamics (MD) struc- tural data of a [ ...
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Activation Volumes for Peroxodisulphate Oxidation of Low-spin Iron(II) Complexes in Aqueous Salt Solutions
(Croatian Chemical Society, 2001-08)Activation volumes are reported for peroxodisulphate oxidation of the four complexes of the Fe2+-2,2′-bipyridyl-cyanide ...
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Extending the polarizable continuum model to effective ab initio pair potentials in multicomponent solutions: A test on calcium-water and calcium-ammonia potentials
(American Institute of Physics, 2002)Development of ab initio effective pair potential using the polarizable continuum model was extended to multicomponent ...
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Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio Cl and DFT calculations
(American Institute of Physics Publising LLC, 2002)Most interpretations of the magnetic coupling J between two unpaired electrons rest upon simple valence models that involve ...
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Amorphous structures of Cu, Ag, and Au nanoclusters from first principles calculations
(American Institute of Physics, 2002)The first-principles density functional calculations for clusters of coinage metals (Cu, Ag, or Au) were carried out. ...
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Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy
(American Institute of Physics Publising LLC, 2002)We present a method that uses the one-particle density matrix to generate directly localized orbitals dedicated to ...
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Development of first-principles interaction model potentials. An application to the study of the bromide hydration
(American Institute of Physics (AIP), 2002)This work presents the development of first-principles bromide ion–water interaction potentials using the mobile charge ...
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Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling
(American Institute of Physics Publising LLC, 2002)Accurate estimates of the magnetic coupling in binuclear complexes can be obtained from ab initio configuration interaction ...
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Preferential solvation of Ca2+ in aqueous solutions containing ammonia: A molecular dynamics study
(American Institute of Physics, 2002)Molecular dynamics simulations by means of the effective interaction potentials were used to study Ca2+ aqueous solutions ...
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Interaction of Pd with α-Al2O3(0001): A case study of modeling the metal-oxide interface on complex substrates
(American Physical Society, 2002)The Pd/α-Al2O3(0001) interface at low Pd coverage has been studied by a variety of theoretical methods and models at this ...
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Surface model and exchange-correlation functional effects on the description of Pd/α-Al2O3(0001)
(AIP Publishing, 2002-01)The interaction of Pd with the Al-terminated α-Al2O3(0001) surface has been investigated using an embedded cluster model ...
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Four-spin cyclic exchange in spin ladder cuprates
(American Physical Society, 2003)The four-spin cyclic exchange term Jring of three spin-ladder cuprates (SrCu2O3, Sr2Cu3O5, and CaCu2O3) has been calculated ...
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Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure
(American Institute of Physics Publising LLC, 2003)X-ray absorption spectra (EXAFS and XANES) were generated from snapshots of a Monte Carlo (MC) simulation of a bromide ion ...
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On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model
(American Institute of Physics (AIP), 2003)The development of first-principles halide-water interaction potentials for fluoride and iodide anions is presented. The ...
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Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model
(American Institute of Physics (AIP), 2004)The aim of this work is to compute the stabilization energy Estab(n) of [ X(H2O)n ]- (X=F, Br, and I for n=1 – 60) clusters ...
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Origin and evaluation of the four-spin operators in magnetic lattices
(American Physical Society, 2004)The four-spin operators are suspected to have a significant amplitude and an impact on the collective properties in spin ...
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Oxygen vacancies on TiO2 (110) from first principles calculations
(AIP Publishing, 2004-10)We have carried out a systematic study of oxygen vacancy formation on the TiO2 ~110! surface by means of plane-wave ...
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Electronic structure of Ca Cu2 O3: Spin ladder versus one-dimensional spin chain
(American Physical Society, 2005)Quantum chemical calculations on embedded cluster models have been performed to extract accurate estimates of the magnetic ...