Related references
Note: Only part of the references are listed.Understanding the Effects of Cd and Ag Doping in Cu2ZnSnS4 Solar Cells
Gopalakrishnan Sai Gautam et al.
CHEMISTRY OF MATERIALS (2018)
Particle Morphology and Lithium Segregation to Surfaces of the Li7La3Zr2O12 Solid Electrolyte
Pieremanuele Canepa et al.
CHEMISTRY OF MATERIALS (2018)
Orbital-free density functional theory for materials research
William C. Witt et al.
JOURNAL OF MATERIALS RESEARCH (2018)
Effect of Internal Heteroatoms on Level Alignment at Metal/Molecular Monolayer/Si Interfaces
Hadas Alon et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
On the Balance of Intercalation and Conversion Reactions in Battery Cathodes
Daniel C. Hannah et al.
ADVANCED ENERGY MATERIALS (2018)
Quantum-mechanical condensed matter simulations with CRYSTAL
Roberto Dovesi et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Machine learning for molecular and materials science
Keith T. Butler et al.
NATURE (2018)
Communication: Nickel hydroxide as an exceptional deviation from the quantum size effect
Michael Nagli et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Novel Solar Cell Materials: Insights from First-Principles
Gopalakrishnan Sai Gautam et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Probing Solid Solid Interfacial Reactions in All-Solid-State Sodium-Ion Batteries with First-Principles Calculations
Hanmei Tang et al.
CHEMISTRY OF MATERIALS (2018)
Strong Interaction at the Perovskite/TiO2 Interface Facilitates Ultrafast Photoinduced Charge Separation: A Nonadiabatic Molecular Dynamics Study
Run Long et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
How Solid-Electrolyte Interphase Forms in Aqueous Electrolytes
Liumin Suo et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Accessing the bottleneck in all-solid state batteries, lithium-ion transport over the solid-electrolyte-electrode interface
Chuang Yu et al.
NATURE COMMUNICATIONS (2017)
Universal fragment descriptors for predicting properties of inorganic crystals
Olexandr Isayev et al.
NATURE COMMUNICATIONS (2017)
DFT investigation into the underperformance of sulfide materials in photovoltaic applications
Lee A. Burton et al.
JOURNAL OF MATERIALS CHEMISTRY A (2017)
Accurate force field for molybdenum by machine learning large materials data
Chi Chen et al.
PHYSICAL REVIEW MATERIALS (2017)
Role of Point Defects in Spinel Mg Chalcogenide Conductors
Pieremanuele Canepa et al.
CHEMISTRY OF MATERIALS (2017)
Core Levels, Band Alignments, and Valence-Band States in CuSbS2 for Solar Cell Applications
Thomas J. Whittles et al.
ACS APPLIED MATERIALS & INTERFACES (2017)
Li+ Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li3OCl Electrolyte
Saskia Stegmaier et al.
CHEMISTRY OF MATERIALS (2017)
Large-scale GW-BSE calculations with N3 scaling: Excitonic effects in dye-sensitized solar cells
Margherita Marsili et al.
PHYSICAL REVIEW B (2017)
Theory of ionization potentials of nonmetallic solids
Yu Kumagai et al.
PHYSICAL REVIEW B (2017)
Interface Stability in Solid-State Batteries
William D. Richards et al.
CHEMISTRY OF MATERIALS (2016)
Direct Observation of the Interfacial Instability of the Fast Ionic Conductor Li10GeP2S12 at the Lithium Metal Anode
Sebastian Wenzel et al.
CHEMISTRY OF MATERIALS (2016)
Emitter/absorber interface of CdTe solar cells
Tao Song et al.
JOURNAL OF APPLIED PHYSICS (2016)
Novel High-Throughput Screening Approach for Functional Metal/Oxide Interfaces
Ofer Neufeld et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Role of Structural H2O in Intercalation Electrodes: The Case of Mg in Nanocrystalline Xerogel-V2O5
Gopalakrishnan Sai Gautam et al.
NANO LETTERS (2016)
High-throughput computational design of cathode coatings for Li-ion batteries
Muratahan Aykol et al.
NATURE COMMUNICATIONS (2016)
Electrochemical Stability of Li10GeP2S12 and Li7La3Zr2O12 Solid Electrolytes
Fudong Han et al.
ADVANCED ENERGY MATERIALS (2016)
Surface energies of elemental crystals
Richard Tran et al.
SCIENTIFIC DATA (2016)
Band offset formation at semiconductor heterojunctions through density-based minimization of interface energy
Raymond T. Tung et al.
PHYSICAL REVIEW B (2016)
Origin of Outstanding Stability in the Lithium Solid Electrolyte Materials: Insights from Thermodynamic Analyses Based on First-Principles Calculations
Yizhou Zhu et al.
ACS APPLIED MATERIALS & INTERFACES (2015)
Band energy control of molybdenum oxide by surface hydration
Keith T. Butler et al.
APPLIED PHYSICS LETTERS (2015)
Understanding the Initial Stages of Reversible Mg Deposition and Stripping in Inorganic Nonaqueous Electrolytes
Pieremanuele Canepa et al.
CHEMISTRY OF MATERIALS (2015)
Interfacial Challenges in Solid-State Li Ion Batteries
Alan C. Luntz et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Energy band alignment in chalcogenide thin film solar cells from photoelectron spectroscopy
Andreas Klein
JOURNAL OF PHYSICS-CONDENSED MATTER (2015)
Can we judge an oxide by its cover? The case of platinum over α-Fe2O3 from first principles
Ofer Neufeld et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Modeling interfaces between solids: Application to Li battery materials
N. D. Lepley et al.
PHYSICAL REVIEW B (2015)
Multiscale approach to the electronic structure of doped semiconductor surfaces
Ofer Sinai et al.
PHYSICAL REVIEW B (2015)
Band alignment of the hybrid halide perovskites CH3NH3PbCl3, CH3NH3PbBr3 and CH3NH3PbI3
Keith T. Butler et al.
MATERIALS HORIZONS (2015)
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
Scott Kirklin et al.
npj Computational Materials (2015)
First Principles Calculations of Charge Transfer Excitations in Polymer-Fullerene Complexes: Influence of Excess Energy
Dorota Niedzialek et al.
ADVANCED FUNCTIONAL MATERIALS (2015)
Prediction of Electron Energies in Metal Oxides
Aron Walsh et al.
ACCOUNTS OF CHEMICAL RESEARCH (2014)
Variations of ionization potential and electron affinity as a function of surface orientation: The case of orthorhombic SnS
Vladan Stevanovic et al.
APPLIED PHYSICS LETTERS (2014)
Space-Charge Layer Effect at Interface between Oxide Cathode and Sulfide Electrolyte in All-Solid-State Lithium-Ion Battery
Jun Haruyama et al.
CHEMISTRY OF MATERIALS (2014)
Significant Reduction in NiO Band Gap Upon Formation of LixNi1-xO alloys: Applications To Solar Energy Conversion
Nima Alidoust et al.
CHEMSUSCHEM (2014)
Electronic Structure of TiO2/CH3NH3Pbl3 Perovskite Solar Cell Interfaces
Rebecka Lindblad et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells
Jarvist M. Frost et al.
NANO LETTERS (2014)
Crystal electron binding energy and surface work function control of tin dioxide
Keith T. Butler et al.
PHYSICAL REVIEW B (2014)
First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces
Neerav Kharche et al.
PHYSICAL REVIEW LETTERS (2014)
First-principles calculations for point defects in solids
Christoph Freysoldt et al.
REVIEWS OF MODERN PHYSICS (2014)
Challenges and prospects for developing CdS/CdTe substrate solar cells on Mo foils
B. L. Williams et al.
SOLAR ENERGY MATERIALS AND SOLAR CELLS (2014)
Tuning the surface Fermi level on p-type gallium nitride nanowires for efficient overall water splitting
M. G. Kibria et al.
NATURE COMMUNICATIONS (2014)
Mind the gap!
Jean-Luc Bredas
MATERIALS HORIZONS (2014)
Calculating the Universal Energy-Level Alignment of Organic Molecules on Metal Oxides
Lothar Ley et al.
ADVANCED FUNCTIONAL MATERIALS (2013)
Why Silver Deposition is so Fast: Solving the Enigma of Metal Deposition
Leandro M. C. Pinto et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2013)
Uncertainty Quantification in Multiscale Simulation of Materials: A Prospective
Aleksandr Chernatynskiy et al.
ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 43 (2013)
New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides
Peilin Liao et al.
CHEMICAL SOCIETY REVIEWS (2013)
First principles high throughput screening of oxynitrides for water-splitting photocatalysts
Yabi Wu et al.
ENERGY & ENVIRONMENTAL SCIENCE (2013)
Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries
Kevin Leung
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Tunneling and Polaron Charge Transport through Li2O2 in Li-O2 Batteries
A. C. Luntz et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)
Band offsets, Schottky barrier heights, and their effects on electronic devices
John Robertson
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A (2013)
Convergence of density and hybrid functional defect calculations for compound semiconductors
Haowei Peng et al.
PHYSICAL REVIEW B (2013)
Efficient creation and convergence of surface slabs
Wenhao Sun et al.
SURFACE SCIENCE (2013)
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
Anubhav Jain et al.
APL MATERIALS (2013)
Band Gap Engineering of MnO via ZnO Alloying: A Potential New Visible-Light Photocatalyst
Dalal K. Kanan et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Universal energy-level alignment of molecules on metal oxides
Mark T. Greiner et al.
NATURE MATERIALS (2012)
Adsorption of organic dyes on TiO2 surfaces in dye-sensitized solar cells: interplay of theory and experiment
Chiara Anselmi et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
Jess Wellendorff et al.
PHYSICAL REVIEW B (2012)
A Universal Method to Produce Low-Work Function Electrodes for Organic Electronics
Yinhua Zhou et al.
SCIENCE (2012)
Energy band alignment at interfaces of semiconducting oxides: A review of experimental determination using photoelectron spectroscopy and comparison with theoretical predictions by the electron affinity rule, charge neutrality levels, and the common anion rule
Andreas Klein
THIN SOLID FILMS (2012)
Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations
Shyue Ping Ong et al.
CHEMISTRY OF MATERIALS (2011)
Interface electrochemistry in conversion materials for Li-ion batteries
A. -L. Dalverny et al.
JOURNAL OF MATERIALS CHEMISTRY (2011)
The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid
Johannes Hachmann et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
A High Precision Coulometry Study of the SEI Growth in Li/Graphite Cells
A. J. Smith et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2011)
First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes
Maytal Caspary Toroker et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Structural and electronic properties of silver/silicon interfaces and implications for solar cell performance
Keith T. Butler et al.
PHYSICAL REVIEW B (2011)
Prediction of semiconductor band edge positions in aqueous environments from first principles
Yabi Wu et al.
PHYSICAL REVIEW B (2011)
How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels
Andrew A. Peterson et al.
ENERGY & ENVIRONMENTAL SCIENCE (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Interface materials for organic solar cells
Roland Steim et al.
JOURNAL OF MATERIALS CHEMISTRY (2010)
Aligning electronic energy levels at the TiO2/H2O interface
Jun Cheng et al.
PHYSICAL REVIEW B (2010)
Energy-Level Alignment at Organic/Metal and Organic/Organic Interfaces
Slawomir Braun et al.
ADVANCED MATERIALS (2009)
Heterogeneous photocatalyst materials for water splitting
Akihiko Kudo et al.
CHEMICAL SOCIETY REVIEWS (2009)
Towards the computational design of solid catalysts
J. K. Norskov et al.
NATURE CHEMISTRY (2009)
Surface energies, work functions, and surface relaxations of low-index metallic surfaces from first principles
Nicholas E. Singh-Miller et al.
PHYSICAL REVIEW B (2009)
Computational Techniques at the Organic-Inorganic Interface in Biomineralization
John H. Harding et al.
CHEMICAL REVIEWS (2008)
Inorganic materials as catalysts for photochemical splitting of water
Frank E. Osterloh
CHEMISTRY OF MATERIALS (2008)
Energy levels at interfaces between metals and conjugated organic molecules
Norbert Koch
JOURNAL OF PHYSICS-CONDENSED MATTER (2008)
Origin of the unusually large band-gap bowing and the breakdown of the band-edge distribution rule in the SnxGe1-x alloys
Wan-Jian Yin et al.
PHYSICAL REVIEW B (2008)
Localization and delocalization errors in density functional theory and implications for band-gap prediction
Paula Mori-Sanchez et al.
PHYSICAL REVIEW LETTERS (2008)
Transparent electronics: Schottky barrier and heterojunction considerations
J. F. Wager
THIN SOLID FILMS (2008)
The solid-solid interface:: Explaining the high and unique photocatalytic reactivity of TiO2-based nanocomposite materials
Gonghu Li et al.
CHEMICAL PHYSICS (2007)
First-principles study of surface properties of LiFePO4:: Surface energy, structure, Wulff shape, and surface redox potential
L. Wang et al.
PHYSICAL REVIEW B (2007)
Band-structure anomalies of the chalcopyrite semiconductors CuGaX2 versus AgGaX2 (X=S and Se) and their alloys
Shiyou Chen et al.
PHYSICAL REVIEW B (2007)
A divide-and-conquer/cellular-decomposition framework for million-to-billion atom simulations of chemical reactions
Aiichiro Nakano et al.
COMPUTATIONAL MATERIALS SCIENCE (2007)
Universal alignment of hydrogen levels in semiconductors and insulators
CG Van de Walle
PHYSICA B-CONDENSED MATTER (2006)
Elucidation of the electrochemical activation of water over Pd by first principles
JS Filhol et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2006)
Tuning the surface metal work function by deposition of ultrathin oxide films: Density functional calculations
L Giordano et al.
PHYSICAL REVIEW B (2006)
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Prediction of TiO2 nanoparticle phase and shape transitions controlled by surface chemistry
AS Barnard et al.
NANO LETTERS (2005)
Ab initio morphology and surface thermodynamics of α-Al2O3 -: art. no. 115409
A Marmier et al.
PHYSICAL REVIEW B (2004)
Origin of the overpotential for oxygen reduction at a fuel-cell cathode
JK Norskov et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Van der Waals density functional for general geometries -: art. no. 246401
M Dion et al.
PHYSICAL REVIEW LETTERS (2004)
Composition, structure, and stability of RuO2(110) as a function of oxygen pressure -: art. no. 035406
K Reuter et al.
PHYSICAL REVIEW B (2002)
Nobel Lecture: Quasielectric fields and band offsets: teaching electrons new tricks
H Kroemer
REVIEWS OF MODERN PHYSICS (2001)
The Bronsted-Evans-Polanyi relation and the volcano plot for ammonia synthesis over transition metal catalysts
A Logadottir et al.
JOURNAL OF CATALYSIS (2001)
Mesoscopic fast ion conduction in nanometre-scale planar heterostructures
N Sata et al.
NATURE (2000)
Share Paper
