Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference

Anharmonicity and Disorder in the Black Phases of Cesium Lead Iodide Used for Stable Inorganic Perovskite Solar Cells

(2018) Arthur Marronnier et al.   ACS Nano

Realistic Atomistic Structure of Amorphous Silicon from Machine-Learning-Driven Molecular Dynamics

(2018) Volker L. Deringer et al.   Journal of Physical Chemistry Letters

On-the-Fly Machine Learning of Atomic Potential in Density Functional Theory Structure Optimization

(2018) T. L. Jacobsen et al.   PHYSICAL REVIEW LETTERS

Cubic or Orthorhombic? Revealing the Crystal Structure of Metastable Black-Phase CsPbI3 by Theory and Experiment

(2018) Rebecca J. Sutton et al.   ACS Energy Letters

Finite-temperature structure of the MAPbI3 perovskite: Comparing density functional approximations and force fields to experiment

(2018) Jonathan Lahnsteiner et al.   PHYSICAL REVIEW MATERIALS

Neural network potentials for dynamics and thermodynamics of gold nanoparticles

(2017) Siva Chiriki et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing Density Functionals Using Many Body Theory for Hybrid Perovskites

(2017) Menno Bokdam et al.   PHYSICAL REVIEW LETTERS

Machine learning unifies the modeling of materials and molecules

(2017) Albert P. Bartók et al.   Science Advances

An implementation of artificial neural-network potentials for atomistic materials simulations: Performance for TiO 2

(2016) Nongnuch Artrith et al.   COMPUTATIONAL MATERIALS SCIENCE

How van der Waals interactions determine the unique properties of water

(2016) Tobias Morawietz et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structures, Phase Transitions and Tricritical Behavior of the Hybrid Perovskite Methyl Ammonium Lead Iodide

(2016) P. S. Whitfield et al.   Scientific Reports

Methylammonium Rotational Dynamics in Lead Halide Perovskite by Classical Molecular Dynamics: The Role of Temperature

(2015) A. Mattoni et al.   Journal of Physical Chemistry C

Revealing the role of Pb2+ in the stability of organic–inorganic hybrid perovskite CH3NH3Pb1−xCdxI3: an experimental and theoretical study

(2015) Javier Navas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Rotational dynamics of organic cations in the CH3NH3PbI3 perovskite

(2015) Tianran Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular Dynamics with On-the-Fly Machine Learning of Quantum-Mechanical Forces

(2015) Zhenwei Li et al.   PHYSICAL REVIEW LETTERS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Hybrid perovskites for photovoltaics: Insights from first principles

(2014) A. Filippetti et al.   PHYSICAL REVIEW B

Accuracy and transferability of Gaussian approximation potential models for tungsten

(2014) Wojciech J. Szlachta et al.   PHYSICAL REVIEW B

Crystal Growth of the Perovskite Semiconductor CsPbBr3: A New Material for High-Energy Radiation Detection

(2013) Constantinos C. Stoumpos et al.   CRYSTAL GROWTH & DESIGN

Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties

(2013) Constantinos C. Stoumpos et al.   INORGANIC CHEMISTRY

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Electron-Hole Diffusion Lengths Exceeding 1 Micrometer in an Organometal Trihalide Perovskite Absorber

(2013) S. D. Stranks et al.   SCIENCE

Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3)PbI3 for solid-state sensitised solar cell applications

(2013) Tom Baikie et al.   Journal of Materials Chemistry A

Umbrella sampling

(2011) Johannes Kästner   Wiley Interdisciplinary Reviews-Computational Molecular Science

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells

(2009) Akihiro Kojima et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

CUR matrix decompositions for improved data analysis

(2009) Michael W. Mahoney et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA