A hybrid organic-inorganic perovskite dataset

Rational Co-Design of Polymer Dielectrics for Energy Storage

(2016) Arun Mannodi-Kanakkithodi et al.   ADVANCED MATERIALS

Formation of Hybrid Perovskite Tin Iodide Single Crystals by Top-Seeded Solution Growth

(2016) Yangyang Dang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Organic–Inorganic Perovskites: Structural Versatility for Functional Materials Design

(2016) Bayrammurad Saparov et al.   CHEMICAL REVIEWS

From Organized High-Throughput Data to Phenomenological Theory using Machine Learning: The Example of Dielectric Breakdown

(2016) Chiho Kim et al.   CHEMISTRY OF MATERIALS

Hydrogen Bonding and Stability of Hybrid Organic-Inorganic Perovskites

(2016) Fedwa El-Mellouhi et al.   ChemSusChem

Critical assessment of regression-based machine learning methods for polymer dielectrics

(2016) Arun Mannodi-Kanakkithodi et al.   COMPUTATIONAL MATERIALS SCIENCE

Multi-objective optimization techniques to design the Pareto front of organic dielectric polymers

(2016) Arun Mannodi-Kanakkithodi et al.   COMPUTATIONAL MATERIALS SCIENCE

A First-Principles Study on the Structural and Electronic Properties of Sn-Based Organic–Inorganic Halide Perovskites

(2016) Zi-Qian Ma et al.   JOURNAL OF ELECTRONIC MATERIALS

Machine Learning Assisted Predictions of Intrinsic Dielectric Breakdown Strength of ABX3 Perovskites

(2016) Chiho Kim et al.   Journal of Physical Chemistry C

Machine Learning Force Fields: Construction, Validation, and Outlook

(2016) V. Botu et al.   Journal of Physical Chemistry C

Advanced polymeric dielectrics for high energy density applications

(2016) Tran Doan Huan et al.   PROGRESS IN MATERIALS SCIENCE

Influence of the composition of hybrid perovskites on their performance in solar cells

(2016) Josep Albero et al.   Journal of Materials Chemistry A

A polymer dataset for accelerated property prediction and design

(2016) Tran Doan Huan et al.   Scientific Data

Toward Lead-Free Perovskite Solar Cells

(2016) Feliciano Giustino et al.   ACS Energy Letters

Machine Learning Strategy for Accelerated Design of Polymer Dielectrics

(2016) Arun Mannodi-Kanakkithodi et al.   Scientific Reports

Machine learning bandgaps of double perovskites

(2016) G. Pilania et al.   Scientific Reports

Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites

(2016) Menno Bokdam et al.   Scientific Reports

Hybrid Germanium Iodide Perovskite Semiconductors: Active Lone Pairs, Structural Distortions, Direct and Indirect Energy Gaps, and Strong Nonlinear Optical Properties

(2015) Constantinos C. Stoumpos et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Rational Design of Organotin Polyesters

(2015) Aaron F. Baldwin et al.   MACROMOLECULES

A computational view of the change in the geometric and electronic properties of perovskites caused by the partial substitution of Pb by Sn

(2015) Ming-Gang Ju et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Learning scheme to predict atomic forces and accelerate materials simulations

(2015) V. Botu et al.   PHYSICAL REVIEW B

Accelerated materials property predictions and design using motif-based fingerprints

(2015) Tran Doan Huan et al.   PHYSICAL REVIEW B

Big Data of Materials Science: Critical Role of the Descriptor

(2015) Luca M. Ghiringhelli et al.   PHYSICAL REVIEW LETTERS

Electron-hole diffusion lengths > 175 μm in solution-grown CH3NH3PbI3single crystals

(2015) Qingfeng Dong et al.   SCIENCE

High-performance photovoltaic perovskite layers fabricated through intramolecular exchange

(2015) W. S. Yang et al.   SCIENCE

Rational design and synthesis of polythioureas as capacitor dielectrics

(2015) Rui Ma et al.   Journal of Materials Chemistry A

A combined single crystal neutron/X-ray diffraction and solid-state nuclear magnetic resonance study of the hybrid perovskites CH3NH3PbX3 (X = I, Br and Cl)

(2015) Tom Baikie et al.   Journal of Materials Chemistry A

Rationally Designed Polyimides for High-Energy Density Capacitor Applications

(2014) Rui Ma et al.   ACS Applied Materials & Interfaces

Poly(dimethyltin glutarate) as a Prospective Material for High Dielectric Applications

(2014) Aaron F. Baldwin et al.   ADVANCED MATERIALS

Perovskites for Solar Thermoelectric Applications: A First Principle Study of CH3NH3AI3 (A = Pb and Sn)

(2014) Yuping He et al.   CHEMISTRY OF MATERIALS

XSEDE: Accelerating Scientific Discovery

(2014) John Towns et al.   COMPUTING IN SCIENCE & ENGINEERING

Formamidinium lead trihalide: a broadly tunable perovskite for efficient planar heterojunction solar cells

(2014) Giles E. Eperon et al.   Energy & Environmental Science

Adaptive machine learning framework to accelerateab initiomolecular dynamics

(2014) Venkatesh Botu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Compounds based on Group 14 elements: building blocks for advanced insulator dielectrics design

(2014) A. Mannodi-Kanakkithodi et al.   JOURNAL OF MATERIALS SCIENCE

Effective Masses and Electronic and Optical Properties of Nontoxic MASnX3 (X = Cl, Br, and I) Perovskite Structures as Solar Cell Absorber: A Theoretical Study Using HSE06

(2014) Jing Feng et al.   Journal of Physical Chemistry C

First-Principles Hybrid Functional Study of the Organic–Inorganic Perovskites CH3NH3SnBr3 and CH3NH3SnI3

(2014) Camille Bernal et al.   Journal of Physical Chemistry C

First-Principles Study of Lead Iodide Perovskite Tetragonal and Orthorhombic Phases for Photovoltaics

(2014) Wei Geng et al.   Journal of Physical Chemistry C

Effect of Incorporating Aromatic and Chiral Groups on the Dielectric Properties of Poly(dimethyltin esters)

(2014) Aaron F. Baldwin et al.   MACROMOLECULAR RAPID COMMUNICATIONS

Lead-free solid-state organic–inorganic halide perovskite solar cells

(2014) Feng Hao et al.   Nature Photonics

Computational strategies for polymer dielectrics design

(2014) C.C. Wang et al.   POLYMER

Rational design of all organic polymer dielectrics

(2014) Vinit Sharma et al.   Nature Communications

Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications

(2014) Paolo Umari et al.   Scientific Reports

Bandgap calculations and trends of organometal halide perovskites

(2014) Ivano E. Castelli et al.   APL Materials

Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells

(2014) Jarvist M. Frost et al.   APL Materials

Formamidinium-Containing Metal-Halide: An Alternative Material for Near-IR Absorption Perovskite Solar Cells

(2013) Teck Ming Koh et al.   Journal of Physical Chemistry C

Key tissue targets responsible for anthrax-toxin-induced lethality

(2013) Shihui Liu et al.   NATURE

Sequential deposition as a route to high-performance perovskite-sensitized solar cells

(2013) Julian Burschka et al.   NATURE

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

Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles

(2013) Federico Brivio et al.   APL Materials

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Recent progress in ab initio simulations of hafnia-based gate stacks

(2012) H. Zhu et al.   JOURNAL OF MATERIALS SCIENCE

Low-energy structures of zinc borohydride Zn(BH4)2

(2012) Tran Doan Huan et al.   PHYSICAL REVIEW B

Density functional theory and the band gap problem

(2010) John P. Perdew   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Crystal structure prediction using the minima hopping method

(2010) Maximilian Amsler et al.   JOURNAL OF CHEMICAL PHYSICS

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules

(2009) Éamonn D. Murray et al.   Journal of Chemical Theory and Computation

Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells

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