Generalized Gradient Approximation Made Simple
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October 1996 |
The nature of free-carrier transport in organometal halide perovskites
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January 2016 |
Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells
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August 2014 |
Band filling with free charge carriers in organometal halide perovskites
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August 2014 |
Projector augmented-wave method
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December 1994 |
Thermal Effects on CH 3 NH 3 PbI 3 Perovskite from Ab Initio Molecular Dynamics Simulations
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March 2015 |
Population analysis of plane-wave electronic structure calculations of bulk materials
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December 1996 |
Temperature-Dependent Charge-Carrier Dynamics in CH 3 NH 3 PbI 3 Perovskite Thin Films
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September 2015 |
A crossover in anisotropic nanomechanochemistry of van der Waals crystals
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December 2015 |
A Broyden—Fletcher—Goldfarb—Shanno optimization procedure for molecular geometries
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December 1985 |
Microstructures and photovoltaic properties of perovskite-type CH 3 NH 3 PbI 3 compounds
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November 2014 |
From ultrasoft pseudopotentials to the projector augmented-wave method
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January 1999 |
Structural and electronic properties of organo-halide hybrid perovskites from ab initio molecular dynamics
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January 2015 |
Structural and electronic properties of organo-halide lead perovskites: a combined IR-spectroscopy and ab initio molecular dynamics investigation
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January 2014 |
Structural Study on Cubic–Tetragonal Transition of CH 3 NH 3 PbI 3
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July 2002 |
Reversible multiple time scale molecular dynamics
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August 1992 |
Screening in crystalline liquids protects energetic carriers in hybrid perovskites
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September 2016 |
Hydrogen-on-Demand Using Metallic Alloy Nanoparticles in Water
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June 2014 |
Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells
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April 2014 |
Electron-hole diffusion lengths > 175 μm in solution-grown CH 3 NH 3 PbI 3 single crystals
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January 2015 |
First-Principles Study of Lead Iodide Perovskite Tetragonal and Orthorhombic Phases for Photovoltaics
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August 2014 |
Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties
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July 2013 |
Slow Dynamic Processes in Lead Halide Perovskite Solar Cells. Characteristic Times and Hysteresis
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June 2014 |
Halide perovskite materials for solar cells: a theoretical review
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January 2015 |
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies
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October 1955 |
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
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October 1955 |
First-Principles Modeling of Mixed Halide Organometal Perovskites for Photovoltaic Applications
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July 2013 |
Complete structure and cation orientation in the perovskite photovoltaic methylammonium lead iodide between 100 and 352 K
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January 2015 |
The Raman Spectrum of the CH 3 NH 3 PbI 3 Hybrid Perovskite: Interplay of Theory and Experiment
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December 2013 |
Self-Consistent Equations Including Exchange and Correlation Effects
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November 1965 |
Fabrication and Characterization of TiO 2 /CH 3 NH 3 PbI 3 -based Photovoltaic Devices
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June 2014 |
A molecular dynamics method for simulations in the canonical ensemble
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June 1984 |
Photocarrier Recombination Dynamics in Perovskite CH 3 NH 3 PbI 3 for Solar Cell Applications
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August 2014 |
Dynamic disorder in methylammoniumtrihalogenoplumbates (II) observed by millimeter‐wave spectroscopy
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December 1987 |
Hybrid perovskites for photovoltaics: Insights from first principles
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March 2014 |
Unusual defect physics in CH 3 NH 3 PbI 3 perovskite solar cell absorber
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February 2014 |
Cation rotation in methylammonium lead halides
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November 1985 |
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
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May 1994 |
Inhomogeneous Electron Gas
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November 1964 |
Electron-Hole Diffusion Lengths Exceeding 1 Micrometer in an Organometal Trihalide Perovskite Absorber
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October 2013 |
Long-Range Balanced Electron- and Hole-Transport Lengths in Organic-Inorganic CH3NH3PbI3
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October 2013 |
The dynamics of methylammonium ions in hybrid organic–inorganic perovskite solar cells
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May 2015 |
How hybrid perovskites get their groove
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September 2016 |
The classification of tilted octahedra in perovskites
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November 1972 |
Canonical dynamics: Equilibrium phase-space distributions
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March 1985 |
The Anti-Polar Structure of CH3NH3PbBr3
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August 2007 |
Analysis of atomic orbital basis sets from the projection of plane-wave results
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May 1996 |
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
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January 2006 |
Perovskite solar cells: an emerging photovoltaic technology
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March 2015 |
Perovskite Solar Cells: From Materials to Devices
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October 2014 |
Molecular disorder and translation/rotation coupling in the plastic crystal phase of hybrid perovskites
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January 2016 |
Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles
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October 2013 |
Orientation of Organic Cations in Hybrid Inorganic–Organic Perovskite CH 3 NH 3 PbI 3 from Subatomic Resolution Single Crystal Neutron Diffraction Structural Studies
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April 2016 |
Alkylammonium lead halides. Part 2. CH 3 NH 3 PbX 3 (X = Cl, Br, I) perovskites: cuboctahedral halide cages with isotropic cation reorientation
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March 1990 |
Pedestrian Guide to Symmetry Properties of the Reference Cubic Structure of 3D All-Inorganic and Hybrid Perovskites
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June 2015 |
Structure of Methylammonium Lead Iodide Within Mesoporous Titanium Dioxide: Active Material in High-Performance Perovskite Solar Cells
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December 2013 |
Photoinduced Giant Dielectric Constant in Lead Halide Perovskite Solar Cells
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June 2014 |
Linear-scaling density-functional-theory calculations of electronic structure based on real-space grids: design, analysis, and scalability test of parallel algorithms
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November 2001 |
Barmer to internal rotation in the methylammonium ion
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November 1975 |
Real-Time Observation of Organic Cation Reorientation in Methylammonium Lead Iodide Perovskites
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August 2015 |
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
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May 2021 |
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
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February 2020 |
A molecular dynamics method for simulations in the canonical ensemble
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January 2002 |