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。Reaction of O2 with Subsurface Oxygen Vacancies on TiO2 Anatase (101)
Martin Setvin et al.
SCIENCE (2013)
First-principles investigation of transition metal atom M (M = Cu, Ag, Au) adsorption on CeO2(110)
Lixia Cui et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Screened Coulomb interactions of localized electrons in transition metals and transition-metal oxides
Bi-Ching Shih et al.
PHYSICAL REVIEW B (2012)
Accurate potential energy surfaces with a DFT plus U(R) approach
Heather J. Kulik et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Transition-metal dioxides: A case for the intersite term in Hubbard-model functionals
Heather J. Kulik et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO2 and Ce2O3
Jesus Graciani et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Comparison of small polaron migration and phase separation in olivine LiMnPO4 and LiFePO4 using hybrid density functional theory
Shyue Ping Ong et al.
PHYSICAL REVIEW B (2011)
A theoretical insight into the catalytic effect of a mixed-metal oxide at the nanometer level: The case of the highly active metal/CeOx/TiO2(110) catalysts
Jesus Graciani et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Reactivity on the (110) Surface of Ceria: A GGA plus U Study of Surface Reduction and the Adsorption of CO and NO2
David O. Scanlon et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
First-principles study for low-spin LaCoO3 with a structurally consistent Hubbard U
Han Hsu et al.
PHYSICAL REVIEW B (2009)
Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors
Stephan Lany et al.
PHYSICAL REVIEW B (2009)
A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+
Heather J. Kulik et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
Nicholas J. Mosey et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
CO adsorption and oxidation on ceria surfaces from DFT+U calculations
Min Huang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2008)
Density functional studies of model cerium oxide nanoparticles
Christoph Loschen et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Modeling of CeO2, Ce2O3, and CeO2-x in the LDA plus U formalism
D. A. Andersson et al.
PHYSICAL REVIEW B (2007)
The electronic structure of oxygen vacancy defects at the low index surfaces of ceria
M Nolan et al.
SURFACE SCIENCE (2005)
Linear response approach to the calculation of the effective interaction parameters in the LDA+U method
M Cococcioni et al.
PHYSICAL REVIEW B (2005)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Prediction of dispersion forces: Is there a problem?
JF Dobson et al.
AUSTRALIAN JOURNAL OF CHEMISTRY (2001)