Evaluating transition metal oxides within DFT-SCAN and SCAN+U frameworks for solar thermochemical applications

Understanding the Effects of Cd and Ag Doping in Cu2ZnSnS4 Solar Cells

(2018) Gopalakrishnan Sai Gautam et al.   CHEMISTRY OF MATERIALS

Efficient first-principles prediction of solid stability: Towards chemical accuracy

(2018) Yubo Zhang et al.   npj Computational Materials

Solar thermochemical splitting of water to generate hydrogen

(2017) C. N. R. Rao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

High magnesium mobility in ternary spinel chalcogenides

(2017) Pieremanuele Canepa et al.   Nature Communications

High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications

(2016) Antoine A. Emery et al.   CHEMISTRY OF MATERIALS

Cobalt (II) oxide and nickel (II) oxide alloys as potential intermediate-band semiconductors: A theoretical study

(2016) Nima Alidoust et al.   JOURNAL OF APPLIED PHYSICS

Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids

(2016) Fabien Tran et al.   JOURNAL OF CHEMICAL PHYSICS

Generation of H 2 and CO by solar thermochemical splitting of H 2 O and CO 2 by employing metal oxides

(2016) C.N.R. Rao et al.   JOURNAL OF SOLID STATE CHEMISTRY

Fixing Jacob's ladder

(2016) Roberto Car   Nature Chemistry

The thermodynamic scale of inorganic crystalline metastability

(2016) W. Sun et al.   Science Advances

First-principles evaluation of multi-valent cation insertion into orthorhombic V2O5

(2015) Gopalakrishnan Sai Gautam et al.   CHEMICAL COMMUNICATIONS

The Intercalation Phase Diagram of Mg in V2O5 from First-Principles

(2015) Gopalakrishnan Sai Gautam et al.   CHEMISTRY OF MATERIALS

A Strategy to Stabilize Kesterite CZTS for High-Performance Solar Cells

(2015) Kuang Yu et al.   CHEMISTRY OF MATERIALS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Fabrication of Mn2O3 nanorods: an efficient catalyst for selective transformation of alcohols to aldehydes

(2015) Hasimur Rahaman et al.   RSC Advances

Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

(2015) Hong Zhu et al.   Journal of Materials Chemistry C

Ceria–Zirconia Solid Solutions (Ce1–xZrxO2−δ, x ≤ 0.2) for Solar Thermochemical Water Splitting: A Thermodynamic Study

(2014) Yong Hao et al.   CHEMISTRY OF MATERIALS

Communication: Comparing ab initio methods of obtaining effective U parameters for closed-shell materials

(2014) Kuang Yu et al.   JOURNAL OF CHEMICAL PHYSICS

First-principles calculations for point defects in solids

(2014) Christoph Freysoldt et al.   REVIEWS OF MODERN PHYSICS

Thermodynamic and kinetic assessments of strontium-doped lanthanum manganite perovskites for two-step thermochemical water splitting

(2014) Chih-Kai Yang et al.   Journal of Materials Chemistry A

Lanthanum–Strontium–Manganese Perovskites as Redox Materials for Solar Thermochemical Splitting of H2O and CO2

(2013) Jonathan R. Scheffe et al.   ENERGY & FUELS

Factors Affecting the Efficiency of Solar Driven Metal Oxide Thermochemical Cycles

(2013) Nathan P. Siegel et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Magnetic structure of bixbyiteα-Mn2O3: A combined DFT+Uand neutron diffraction study

(2013) Eric Cockayne et al.   PHYSICAL REVIEW B

New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides

(2012) Peilin Liao et al.   CHEMICAL SOCIETY REVIEWS

Canted antiferromagnetic and optical properties of nanostructures of Mn2O3prepared by hydrothermal synthesis

(2012) Qurat-ul-ain Javed et al.   Chinese Physics B

Fuel production from CO2 using solar-thermal energy: system level analysis

(2012) Jiyong Kim et al.   Energy & Environmental Science

First principles high throughput screening of oxynitrides for water-splitting photocatalysts

(2012) Yabi Wu et al.   Energy & Environmental Science

Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies

(2012) Vladan Stevanović et al.   PHYSICAL REVIEW B

Quantum-mechanics-based design principles for solid oxide fuel cell cathode materials

(2011) Michele Pavone et al.   Energy & Environmental Science

Formation enthalpies by mixing GGA and GGA+Ucalculations

(2011) Anubhav Jain et al.   PHYSICAL REVIEW B

Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds

(2010) V. L. Chevrier et al.   PHYSICAL REVIEW B

Ceria as a Thermochemical Reaction Medium for Selectively Generating Syngas or Methane from H2O and CO2

(2009) William C. Chueh et al.   ChemSusChem

First-principles thermodynamic framework for the evaluation of thermochemicalH2O- orCO2-splitting materials

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

Li−Fe−P−O2 Phase Diagram from First Principles Calculations

(2008) Shyue Ping Ong et al.   CHEMISTRY OF MATERIALS

Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations

(2008) Nicholas J. Mosey et al.   JOURNAL OF CHEMICAL PHYSICS

Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA+U, and hybrid DFT calculations

(2008) Emanuele Finazzi et al.   JOURNAL OF CHEMICAL PHYSICS

Metal oxide composites and structures for ultra-high temperature solar thermochemical cycles

(2008) James E. Miller et al.   JOURNAL OF MATERIALS SCIENCE

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs

(2008) Stephan Lany et al.   PHYSICAL REVIEW B

Novel Pressure-Induced Magnetic Transition in Magnetite (Fe3O4)

(2008) Yang Ding et al.   PHYSICAL REVIEW LETTERS