Comparison of a calculated and measured XANES spectrum of α-Fe2O3

Composite photoanodes for photoelectrochemical solar water splitting

(2010) Jianwei Sun et al.   Energy & Environmental Science

Dressed TDDFT study of low-lying electronic excited states in selected linear polyenes and diphenylopolyenes

(2010) Grzegorz Mazur et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems

(2010) Sean Bonness et al.   JOURNAL OF CHEMICAL PHYSICS

Decoupling Feature Size and Functionality in Solution-Processed, Porous Hematite Electrodes for Solar Water Splitting

(2010) Jeremie Brillet et al.   NANO LETTERS

Self-assembled three-dimensional flower-like α-Fe2O3nanostructures and their application in catalysis

(2009) Wu Zhang et al.   APPLIED ORGANOMETALLIC CHEMISTRY

Water ordering and surface relaxations at the hematite (110)–water interface

(2009) Jeffrey G. Catalano et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

(2009) Mary A. Rohrdanz et al.   JOURNAL OF CHEMICAL PHYSICS

Is charge transfer transitions really too difficult for standard density functionals or are they just a problem for time-dependent density functional theory based on a linear response approach

(2009) Tom Ziegler et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Pb(II) Adsorption on Isostructural Hydrated Alumina and Hematite (0001) Surfaces: A DFT Study

(2009) Sara E. Mason et al.   Journal of Physical Chemistry C

Solar Water Oxidation by Composite Catalyst/α-Fe2O3Photoanodes

(2009) Diane K. Zhong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Description of magnetic interactions in strongly correlated solids via range-separated hybrid functionals

(2009) Pablo Rivero et al.   PHYSICAL REVIEW B

Band-gap measurements of bulk and nanoscale hematite by soft x-ray spectroscopy

(2009) B. Gilbert et al.   PHYSICAL REVIEW B

Heyd-Scuseria-Ernzerhof hybrid functional for calculating the lattice dynamics of semiconductors

(2009) Kerstin Hummer et al.   PHYSICAL REVIEW B

First-principles calculation of the infrared spectrum of hematite

(2008) M. Blanchard et al.   AMERICAN MINERALOGIST

The screened hybrid density functional study of metallic thorium carbide

(2008) Ivan S. Lim et al.   CHEMICAL PHYSICS LETTERS

Simultaneous inner- and outer-sphere arsenate adsorption on corundum and hematite

(2008) Jeffrey G. Catalano et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

(2008) Francesco Aquilante et al.   Journal of Chemical Theory and Computation

Hybrid functionals applied to extended systems

(2008) M Marsman et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Orbital hybridization and spin polarization in the resonant1sphotoexcitations ofα−Fe2O3

(2008) Pieter Glatzel et al.   PHYSICAL REVIEW B