相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。A density functional study of chemical, magnetic and thermodynamic properties of small palladium clusters
Ngangbam Bedamani Singh et al.
MOLECULAR SIMULATION (2014)
On the Validity of the Maximum Hardness Principle and the Minimum Electrophilicity Principle during Chemical Reactions
Sudip Pan et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Pd-Pt random alloy nanocubes with tunable compositions and their enhanced electrocatalytic activities
Qiang Yuan et al.
CHEMICAL COMMUNICATIONS (2010)
The UV absorption of nucleobases: semi-classical ab initio spectra simulations
Mario Barbatti et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Subnanometre platinum clusters as highly active and selective catalysts for the oxidative dehydrogenation of propane
Stefan Vajda et al.
NATURE MATERIALS (2009)
Structure and thermodynamics of Fe55, Co55, and Ni55 clusters supported on a surface
U. Sarkar et al.
PHYSICAL REVIEW B (2009)
Evolution of atomic and electronic structure of Pt clusters: Planar, layered, pyramidal, cage, cubic, and octahedral growth
Vijay Kumar et al.
PHYSICAL REVIEW B (2008)
The on-the-fly surface-hopping program system NEWTON-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems
Mario Barbatti et al.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY (2007)
Synthesis of tetrahexahedral platinum nanocrystals with high-index facets and high electro-oxidation activity
Na Tian et al.
SCIENCE (2007)
Stabilization of platinum oxygen-reduction electrocatalysts using gold clusters
J. Zhang et al.
SCIENCE (2007)
Comparison of the utility of the shape function and electron density for predicting periodic properties: Atomic ionization potentials
Paul W. Ayers et al.
PHYSICAL REVIEW A (2007)
pKa prediction using group philicity
R. Parthasarathi et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Effect of particle size on the oxidizability of platinum clusters
Ye Xu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Molecular structure and bonding of copper cluster monocarbonyls CunCO (n=1-9)
A Poater et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Electrophilicity index
Pratim Kumar Chattaraj et al.
CHEMICAL REVIEWS (2006)
Ab initio studies on the polarizability of lithium clusters: Some unusual results
KRS Chandrakumar et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)
Variation of electrophilicity during molecular vibrations and internal rotations
R Parthasarathi et al.
THEORETICAL CHEMISTRY ACCOUNTS (2005)
Geometrical and electronic structure of the Pt7 cluster:: A density functional study
WQ Tian et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Optical response of small magnesium clusters
IA Solov'yov et al.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2004)
Variation of the electrophilicity index along the reaction path
E Chamorro et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
The impact of nanoscience on heterogeneous catalysis
AT Bell
SCIENCE (2003)
Work functions, ionization potentials, and in between: Scaling relations based on the image-charge model
K Wong et al.
PHYSICAL REVIEW B (2003)
Characterization of copper clusters through the use of density functional theory reactivity descriptors
P Jaque et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
The SIESTA method for ab initio order-N materials simulation
JM Soler et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2002)
Variational principles for describing chemical reactions: The Fukui function and chemical hardness revisited
PW Ayers et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)
Femtosecond multi-photon photoemission of small transition metal cluster anions
N Pontius et al.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (2000)