Computational predictions of energy materials using density functional theory

Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes)

(2015) Babak Anasori et al.   ACS Nano

Computational Exploration of the Binary A1B1 Chemical Space for Thermoelectric Performance

(2015) Prashun Gorai et al.   CHEMISTRY OF MATERIALS

First-principles simulation of electron mean-free-path spectra and thermoelectric properties in silicon

(2015) Bo Qiu et al.   EPL

From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

(2015) Andrew J. Medford et al.   JOURNAL OF CATALYSIS

Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system

(2015) A. P. Drozdov et al.   NATURE

Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds

(2015) Romain Gautier et al.   Nature Chemistry

Computationally-Guided Synthesis of the 8-Ring Zeolite AEI

(2015) Joel E. Schmidt et al.   TOPICS IN CATALYSIS

Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling

(2015) Peng Bai et al.   Nature Communications

Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elements

(2015) Feng Yan et al.   Nature Communications

Rational design and synthesis of polythioureas as capacitor dielectrics

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

Halide perovskite materials for solar cells: a theoretical review

(2015) Wan-Jian Yin et al.   Journal of Materials Chemistry A

Organic Electronic Materials: Recent Advances in the DFT Description of the Ground and Excited States Using Tuned Range-Separated Hybrid Functionals

(2014) Thomas Körzdörfer et al.   ACCOUNTS OF CHEMICAL RESEARCH

Combinatorial Design of Copolymer Donor Materials for Bulk Heterojunction Solar Cells

(2014) Yongwoo Shin et al.   ACS Nano

Synthesis of a Specified, Silica Molecular Sieve by Using Computationally Predicted Organic Structure-Directing Agents

(2014) Joel E. Schmidt et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The metallization and superconductivity of dense hydrogen sulfide

(2014) Yinwei Li et al.   JOURNAL OF CHEMICAL PHYSICS

The top 100 papers

(2014) Richard Van Noorden et al.   NATURE

Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanol

(2014) Felix Studt et al.   Nature Chemistry

Data mining with molecular design rules identifies new class of dyes for dye-sensitised solar cells

(2014) Jacqueline M. Cole et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Experimental and theoretical evidence for an ionic crystal of ammonia at high pressure

(2014) S. Ninet et al.   PHYSICAL REVIEW B

Combinatorial screening for new materials in unconstrained composition space with machine learning

(2014) B. Meredig et al.   PHYSICAL REVIEW B

Solar cell efficiency tables (Version 45)

(2014) Martin A. Green et al.   PROGRESS IN PHOTOVOLTAICS

Ammonia as a case study for the spontaneous ionization of a simple hydrogen-bonded compound

(2014) Taras Palasyuk et al.   Nature Communications

Rational design of all organic polymer dielectrics

(2014) Vinit Sharma et al.   Nature Communications

Detailed investigation of Na2.24FePO4CO3 as a cathode material for Na-ion batteries

(2014) Weifeng Huang et al.   Scientific Reports

Sidorenkite (Na3MnPO4CO3): A New Intercalation Cathode Material for Na-Ion Batteries

(2013) Hailong Chen et al.   CHEMISTRY OF MATERIALS

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

New Group IV Chemical Motifs for Improved Dielectric Permittivity of Polyethylene

(2013) G. Pilania et al.   Journal of Chemical Information and Modeling

Modeling Photoinduced Charge Transfer Across π-Conjugated Heterojunctions

(2013) Yongwoo Shin et al.   Journal of Physical Chemistry C

Li10SnP2S12: An Affordable Lithium Superionic Conductor

(2013) Philipp Bron et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Dielectric properties of carbon-, silicon-, and germanium-based polymers: A first-principles study

(2013) C. C. Wang et al.   PHYSICAL REVIEW B

Discovery of a Superhard Iron Tetraboride Superconductor

(2013) Huiyang Gou et al.   PHYSICAL REVIEW LETTERS

Identification and design principles of low hole effective mass p-type transparent conducting oxides

(2013) Geoffroy Hautier et al.   Nature Communications

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally

(2012) Hailong Chen et al.   CHEMISTRY OF MATERIALS

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

The Computational Materials Repository

(2012) David D. Landis et al.   COMPUTING IN SCIENCE & ENGINEERING

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

From the computer to the laboratory: materials discovery and design using first-principles calculations

(2012) Geoffroy Hautier et al.   JOURNAL OF MATERIALS SCIENCE

Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates

(2012) Hailong Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Computational Investigation of Li9M3(P2O7)3(PO4)2(M = V, Mo) as Cathodes for Li Ion Batteries

(2012) Anubhav Jain et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Improved Capacity Retention for LiVO2by Cr Substitution

(2012) Xiaohua Ma et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

A hybrid computational–experimental approach for automated crystal structure solution

(2012) Bryce Meredig et al.   NATURE MATERIALS

Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states

(2012) Kristin A. Persson et al.   PHYSICAL REVIEW B

Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials

(2012) Liping Yu et al.   PHYSICAL REVIEW LETTERS

Inverse Design of High Absorption Thin-Film Photovoltaic Materials

(2012) Liping Yu et al.   Advanced Energy Materials

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Structural and Dielectric Properties of SnTiO3, a Putative Ferroelectric

(2011) Thomas Fix et al.   CRYSTAL GROWTH & DESIGN

Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations

(2011) Geoffroy Hautier et al.   JOURNAL OF MATERIALS CHEMISTRY

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

(2011) Johannes Hachmann et al.   Journal of Physical Chemistry Letters

Ab initiorandom structure searching

(2011) Chris J Pickard et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Synthesis and Electrochemical Properties of Monoclinic LiMnBO[sub 3] as a Li Intercalation Material

(2011) Jae Chul Kim et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Opportunities and challenges for first-principles materials design and applications to Li battery materials

(2011) Gerbrand Ceder   MRS BULLETIN

Convergence of electronic bands for high performance bulk thermoelectrics

(2011) Yanzhong Pei et al.   NATURE

Large-scale screening of hypothetical metal–organic frameworks

(2011) Christopher E. Wilmer et al.   Nature Chemistry

First-principles prediction of high-capacity, thermodynamically reversible hydrogen storage reactions based on (NH4)2B12H12

(2011) Wenhao Q. Sun et al.   PHYSICAL REVIEW B

High-Pressure Synthesis, Amorphization, and Decomposition of Silane

(2011) Michael Hanfland et al.   PHYSICAL REVIEW LETTERS

Density functional theory in surface chemistry and catalysis

(2011) J. K. Norskov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

From computational discovery to experimental characterization of a high hole mobility organic crystal

(2011) Anatoliy N. Sokolov et al.   Nature Communications

High Efficiency Polymer Solar Cells with Long Operating Lifetimes

(2011) Craig H. Peters et al.   Advanced Energy Materials

Assessing the Thermoelectric Properties of Sintered Compounds via High-ThroughputAb-InitioCalculations

(2011) Shidong Wang et al.   Physical Review X

Semiconducting polymers: the Third Generation

(2010) Alan J. Heeger   CHEMICAL SOCIETY REVIEWS

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory

(2010) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations

(2010) Shyue Ping Ong et al.   ELECTROCHEMISTRY COMMUNICATIONS

Data Mined Ionic Substitutions for the Discovery of New Compounds

(2010) Geoffroy Hautier et al.   INORGANIC CHEMISTRY

Nonadiabatic Simulations of Exciton Dissociation in Poly-p-phenylenevinylene Oligomers

(2010) Michael J. Bedard-Hearn et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Superconductivity gets an iron boost

(2010) Igor I. Mazin   NATURE

De novo synthesis of a metal–organic framework material featuring ultrahigh surface area and gas storage capacities

(2010) Omar K. Farha et al.   Nature Chemistry

New Superconducting and Semiconducting Fe-B Compounds Predicted with anAb InitioEvolutionary Search

(2010) A. N. Kolmogorov et al.   PHYSICAL REVIEW LETTERS

Thermoelectric properties of p-type LiZnSb: Assessment of ab initio calculations

(2009) Eric S. Toberer et al.   JOURNAL OF APPLIED PHYSICS

How to quantify energy landscapes of solids

(2009) Artem R. Oganov et al.   JOURNAL OF CHEMICAL PHYSICS

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

(2009) John P. Perdew et al.   Journal of Chemical Theory and Computation

Effect of milling intensity on the formation of LiMgN from the dehydrogenation of LiNH2–MgH2 (1:1) mixture

(2009) Jun Lu et al.   JOURNAL OF POWER SOURCES

Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells

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

Transparent dense sodium

(2009) Yanming Ma et al.   NATURE

Hydrogen Storage in a LiNH2−MgH2(1:1) System

(2008) Yongfeng Liu et al.   CHEMISTRY OF MATERIALS

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

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

Using scaling relations to understand trends in the catalytic activity of transition metals

(2008) G Jones et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Discovery of novel hydrogen storage materials: an atomic scale computational approach

(2008) C Wolverton et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Highly compressed ammonia forms an ionic crystal

(2008) Chris J. Pickard et al.   NATURE MATERIALS

Unconventional Superconductivity with a Sign Reversal in the Order Parameter ofLaFeAsO1−xFx

(2008) I. I. Mazin et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

Challenges in Modeling Materials Properties Without Experimental Input

(2008) E. A. Carter   SCIENCE

Superconductivity in Hydrogen Dominant Materials: Silane

(2008) M. I. Eremets et al.   SCIENCE

Toward a Rational Design of Poly(2,7-Carbazole) Derivatives for Solar Cells

(2007) Nicolas Blouin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY