Accelerating the discovery of materials for clean energy in the era of smart automation

KDEEP: Protein–Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks

(2018) José Jiménez et al.   Journal of Chemical Information and Modeling

Digitization of multistep organic synthesis in reactionware for on-demand pharmaceuticals

(2018) Philip J. Kitson et al.   SCIENCE

Learning a Local-Variable Model of Aromatic and Conjugated Systems

(2018) Matthew K. Matlock et al.   ACS Central Science

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

(2018) Rafael Gómez-Bombarelli et al.   ACS Central Science

Suppressing photooxidation of conjugated polymers and their blends with fullerenes through nickel chelates

(2017) Michael Salvador et al.   Energy & Environmental Science

An Energy-Efficient Architecture for the Internet of Things (IoT)

(2017) Navroop Kaur et al.   IEEE Systems Journal

Reaction Process of Resin-Catalyzed Methyl Formate Hydrolysis in Biphasic Continuous Flow

(2017) Helena Reymond et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Carbon capture and storage across fuels and sectors in energy system transformation pathways

(2017) Matteo Muratori et al.   International Journal of Greenhouse Gas Control

Creating the New from the Old: Combinatorial Libraries Generation with Machine-Learning-Based Compound Structure Optimization

(2017) Sabina Podlewska et al.   Journal of Chemical Information and Modeling

Deep learning for computational chemistry

(2017) Garrett B. Goh et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Bayesian molecular design with a chemical language model

(2017) Hisaki Ikebata et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Introducing a New Potential Figure of Merit for Evaluating Microstructure Stability in Photovoltaic Polymer-Fullerene Blends

(2017) José Darío Perea et al.   Journal of Physical Chemistry C

Predicting Catalytic Activity of Nanoparticles by a DFT-Aided Machine-Learning Algorithm

(2017) Ryosuke Jinnouchi et al.   Journal of Physical Chemistry Letters

Long-Cycling Aqueous Organic Redox Flow Battery (AORFB) toward Sustainable and Safe Energy Storage

(2017) Bo Hu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Application of Generative Autoencoder in De Novo Molecular Design

(2017) Thomas Blaschke et al.   Molecular Informatics

druGAN: An Advanced Generative Adversarial Autoencoder Model for de Novo Generation of New Molecules with Desired Molecular Properties in Silico

(2017) Artur Kadurin et al.   MOLECULAR PHARMACEUTICS

Dermatologist-level classification of skin cancer with deep neural networks

(2017) Andre Esteva et al.   NATURE

Materials for solar fuels and chemicals

(2017) Joseph H. Montoya et al.   NATURE MATERIALS

A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions

(2017) Alireza Faghaninia et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Exploring experimental fitness landscapes for chemical synthesis and property optimization

(2017) Katharine Moore Tibbetts et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

In Switzerland, a giant new machine is sucking carbon directly from the air

(2017) Christa Marshall   SCIENCE

Efficient and stable solution-processed planar perovskite solar cells via contact passivation

(2017) Hairen Tan et al.   SCIENCE

Active sites for CO 2 hydrogenation to methanol on Cu/ZnO catalysts

(2017) Shyam Kattel et al.   SCIENCE

Terawatt-scale photovoltaics: Trajectories and challenges

(2017) Nancy M. Haegel et al.   SCIENCE

Colloidally prepared La-doped BaSnO 3 electrodes for efficient, photostable perovskite solar cells

(2017) Seong Sik Shin et al.   SCIENCE

The dawn of unmanned analytical laboratories

(2017) Gurpur Rakesh D. Prabhu et al.   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

(2017) J. S. Smith et al.   Chemical Science

Integrated Platform for Expedited Synthesis–Purification–Testing of Small Molecule Libraries

(2017) Aleksandra Baranczak et al.   ACS Medicinal Chemistry Letters

Practical High-Throughput Experimentation for Chemists

(2017) Michael Shevlin   ACS Medicinal Chemistry Letters

An autonomous organic reaction search engine for chemical reactivity

(2017) Vincenza Dragone et al.   Nature Communications

To address surface reaction network complexity using scaling relations machine learning and DFT calculations

(2017) Zachary W. Ulissi et al.   Nature Communications

Bypassing the Kohn-Sham equations with machine learning

(2017) Felix Brockherde et al.   Nature Communications

Machine Learning Using Combined Structural and Chemical Descriptors for Prediction of Methane Adsorption Performance of Metal Organic Frameworks (MOFs)

(2017) Maryam Pardakhti et al.   ACS Combinatorial Science

Exploring the Stability of Novel Wide Bandgap Perovskites by a Robot Based High Throughput Approach

(2017) Shi Chen et al.   Advanced Energy Materials

Metal phosphides as potential thermoelectric materials

(2017) Jan-Hendrik Pöhls et al.   Journal of Materials Chemistry C

Fulfilling the promise of the materials genome initiative with high-throughput experimental methodologies

(2017) M. L. Green et al.   Applied Physics Reviews

Prediction of Organic Reaction Outcomes Using Machine Learning

(2017) Connor W. Coley et al.   ACS Central Science

Optimizing Chemical Reactions with Deep Reinforcement Learning

(2017) Zhenpeng Zhou et al.   ACS Central Science

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

(2017) Marwin H. S. Segler et al.   ACS Central Science

A Neutral pH Aqueous Organic–Organometallic Redox Flow Battery with Extremely High Capacity Retention

(2017) Eugene S. Beh et al.   ACS Energy Letters

Washing away barriers

(2017) Ning Li et al.   Nature Energy

Machine learning unifies the modeling of materials and molecules

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

Discovering the building blocks of atomic systems using machine learning: application to grain boundaries

(2017) Conrad W. Rosenbrock et al.   npj Computational Materials

A high-throughput framework for determining adsorption energies on solid surfaces

(2017) Joseph H. Montoya et al.   npj Computational Materials

Chemically intuited, large-scale screening of MOFs by machine learning techniques

(2017) Giorgos Borboudakis et al.   npj Computational Materials

Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

(2017) Cormac Toher et al.   PHYSICAL REVIEW MATERIALS

Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection

(2016) Hong Ding et al.   ACS Applied Materials & Interfaces

Computer-Assisted Synthetic Planning: The End of the Beginning

(2016) Sara Szymkuć et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Redox-Flow Batteries: From Metals to Organic Redox-Active Materials

(2016) Jan Winsberg et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Multi-scale cellulose based new bio-aerogel composites with thermal super-insulating and tunable mechanical properties

(2016) Bastien Seantier et al.   CARBOHYDRATE POLYMERS

Direct (Hetero)arylation Polymerization: Simplicity for Conjugated Polymer Synthesis

(2016) Jean-Rémi Pouliot et al.   CHEMICAL REVIEWS

Interplay between Reaction and Phase Behaviour in Carbon Dioxide Hydrogenation to Methanol

(2016) Helena Reymond et al.   ChemSusChem

Multifunctional Material Systems: A state-of-the-art review

(2016) André Duarte B.L. Ferreira et al.   COMPOSITE STRUCTURES

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

Large scale computational screening and experimental discovery of novel materials for high temperature CO2 capture

(2016) Matthew T. Dunstan et al.   Energy & Environmental Science

Economics of carbon dioxide capture and utilization—a supply and demand perspective

(2016) Henriette Naims   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

Towards Bayesian Deep Learning: A Framework and Some Existing Methods

(2016) Hao Wang et al.   IEEE TRANSACTIONS ON KNOWLEDGE AND DATA ENGINEERING

Vision for Data and Informatics in the Future Materials Innovation Ecosystem

(2016) Surya R. Kalidindi et al.   JOM

The Proximal Lilly Collection: Mapping, Exploring and Exploiting Feasible Chemical Space

(2016) Christos A. Nicolaou et al.   Journal of Chemical Information and Modeling

New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships

(2016) Anubhav Jain et al.   JOURNAL OF MATERIALS RESEARCH

Renewables need a grand-challenge strategy

(2016) Alan Bernstein et al.   NATURE

Clean up energy innovation

(2016) Lucien Georgeson et al.   NATURE

Emissions reduction: Scrutinize CO2 removal methods

(2016) Phil Williamson   NATURE

Google AI algorithm masters ancient game of Go

(2016) Elizabeth Gibney   NATURE

Machine-learning-assisted materials discovery using failed experiments

(2016) Paul Raccuglia et al.   NATURE

Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach

(2016) Rafael Gómez-Bombarelli et al.   NATURE MATERIALS

Taking the Human Out of the Loop: A Review of Bayesian Optimization

(2016) Bobak Shahriari et al.   PROCEEDINGS OF THE IEEE

Review on supercapacitors: Technologies and materials

(2016) Ander González et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

On-demand continuous-flow production of pharmaceuticals in a compact, reconfigurable system

(2016) A. Adamo et al.   SCIENCE

Switchable Materials for Smart Windows

(2016) Yang Wang et al.   Annual Review of Chemical and Biomolecular Engineering

High-throughput computational design of cathode coatings for Li-ion batteries

(2016) Muratahan Aykol et al.   Nature Communications

High-Throughput Industrial Coatings Research at The Dow Chemical Company

(2016) Tzu-Chi Kuo et al.   ACS Combinatorial Science

The cornucopia of meaningful leads: Applying deep adversarial autoencoders for new molecule development in oncology

(2016) Artur Kadurin et al.   Oncotarget

YCuTe2: a member of a new class of thermoelectric materials with CuTe4-based layered structure

(2016) Umut Aydemir et al.   Journal of Materials Chemistry A

Real-time evaluation of thin film drying kinetics using an advanced, multi-probe optical setup

(2016) Nusret S. Güldal et al.   Journal of Materials Chemistry C

Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment

(2016) Wei Chen et al.   Journal of Materials Chemistry C

Lattice Thermal Conductivity of the Binary and Ternary Group-IV Alloys Si-Sn, Ge-Sn, and Si-Ge-Sn

(2016) S. N. Khatami et al.   Physical Review Applied

Neural Networks for the Prediction of Organic Chemistry Reactions

(2016) Jennifer N. Wei et al.   ACS Central Science

Surface energies of elemental crystals

(2016) Richard Tran et al.   Scientific Data

Automatized analysis of IR-images of photovoltaic modules and its use for quality control of solar cells

(2016) Johannes Hepp et al.   Energy Science & Engineering

Commercial progress and challenges for photovoltaics

(2016) Martin A. Green   Nature Energy

A redox-flow battery with an alloxazine-based organic electrolyte

(2016) Kaixiang Lin et al.   Nature Energy

Organic thermoelectric materials for energy harvesting and temperature control

(2016) Boris Russ et al.   Nature Reviews Materials

Computational predictions of energy materials using density functional theory

(2016) Anubhav Jain et al.   Nature Reviews Materials

Materials for next-generation desalination and water purification membranes

(2016) Jay R. Werber et al.   Nature Reviews Materials

Promise and reality of post-lithium-ion batteries with high energy densities

(2016) Jang Wook Choi et al.   Nature Reviews Materials

Transparent-to-Dark Electrochromic Behavior in Naphthalene-Diimide-Based Mesoporous MOF-74 Analogs

(2016) Khalid AlKaabi et al.   Chem

In silico discovery of metal-organic frameworks for precombustion CO2 capture using a genetic algorithm

(2016) Y. G. Chung et al.   Science Advances

Autonomy in materials research: a case study in carbon nanotube growth

(2016) Pavel Nikolaev et al.   npj Computational Materials

Fast machine-learning online optimization of ultra-cold-atom experiments

(2016) P. B. Wigley et al.   Scientific Reports

Learning from the Harvard Clean Energy Project: The Use of Neural Networks to Accelerate Materials Discovery

(2015) Edward O. Pyzer-Knapp et al.   ADVANCED FUNCTIONAL MATERIALS

Organic Synthesis: March of the Machines

(2015) Steven V. Ley et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Machine-Assisted Organic Synthesis

(2015) Steven V. Ley et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery

(2015) Edward O. Pyzer-Knapp et al.   Annual Review of Materials Research

United States energy and CO 2 savings potential from deployment of near-infrared electrochromic window glazings

(2015) Nicholas DeForest et al.   BUILDING AND ENVIRONMENT

The Challenge of Electrochemical Ammonia Synthesis: A New Perspective on the Role of Nitrogen Scaling Relations

(2015) Joseph H. Montoya et al.   ChemSusChem

The Electrolyte Genome project: A big data approach in battery materials discovery

(2015) Xiaohui Qu et al.   COMPUTATIONAL MATERIALS SCIENCE

Nano-fibrillated cellulose-zeolites based new hybrid composites aerogels with super thermal insulating properties

(2015) Dounia Bendahou et al.   INDUSTRIAL CROPS AND PRODUCTS

A Naphthalenediimide-Based Metal–Organic Framework and Thin Film Exhibiting Photochromic and Electrochromic Properties

(2015) Yi-Xin Xie et al.   INORGANIC CHEMISTRY

Heuristics-Guided Exploration of Reaction Mechanisms

(2015) Maike Bergeler et al.   Journal of Chemical Theory and Computation

Machine-Learning-Augmented Chemisorption Model for CO2 Electroreduction Catalyst Screening

(2015) Xianfeng Ma et al.   Journal of Physical Chemistry Letters

Deep learning

(2015) Yann LeCun et al.   NATURE

Route Design in the 21st Century: The ICSYNTH Software Tool as an Idea Generator for Synthesis Prediction

(2015) Anders Bøgevig et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

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

(2015) Zhenwei Li et al.   PHYSICAL REVIEW LETTERS

Big Data of Materials Science: Critical Role of the Descriptor

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

Heating and cooling energy trends and drivers in buildings

(2015) Diana Ürge-Vorsatz et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

The synthesis machine

(2015) R. F. Service   SCIENCE

Synthesis of many different types of organic small molecules using one automated process

(2015) J. Li et al.   SCIENCE

Alkaline quinone flow battery

(2015) K. Lin et al.   SCIENCE

Computational design of molecules for an all-quinone redox flow battery

(2015) Süleyman Er et al.   Chemical Science

Carbon sequestration in soil

(2015) Rattan Lal et al.   Current Opinion in Environmental Sustainability

A Total Organic Aqueous Redox Flow Battery Employing a Low Cost and Sustainable Methyl Viologen Anolyte and 4-HO-TEMPO Catholyte

(2015) Tianbiao Liu et al.   Advanced Energy Materials

Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

(2015) Hong Zhu et al.   Journal of Materials Chemistry C

Automatic discovery and optimization of chemical processes

(2015) Claudia Houben et al.   Current Opinion in Chemical Engineering

Heterogeneous Catalysis of CO2Conversion to Methanol on Copper Surfaces

(2014) Malte Behrens   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Nanostructured electrochromic smart windows: traditional materials and NIR-selective plasmonic nanocrystals

(2014) Evan L. Runnerstrom et al.   CHEMICAL COMMUNICATIONS

Computational Design of Metal–Organic Frameworks Based on Stable Zirconium Building Units for Storage and Delivery of Methane

(2014) Diego A. Gomez-Gualdron et al.   CHEMISTRY OF MATERIALS

A review of organic electrochromic fabric devices

(2014) Whitney M Kline et al.   COLORATION TECHNOLOGY

A review of graphene and graphene oxide sponge: material synthesis and applications to energy and the environment

(2014) Victor Chabot et al.   Energy & Environmental Science

A genetic algorithm for first principles global structure optimization of supported nano structures

(2014) Lasse B. Vilhelmsen et al.   JOURNAL OF CHEMICAL PHYSICS

Critical review of the methods for monitoring of lithium-ion batteries in electric and hybrid vehicles

(2014) Wladislaw Waag et al.   JOURNAL OF POWER SOURCES

Electrocatalytic Conversion of Carbon Dioxide to Methane and Methanol on Transition Metal Surfaces

(2014) Kendra P. Kuhl et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Organic synthesis: The robo-chemist

(2014) Mark Peplow   NATURE

A metal-free organic–inorganic aqueous flow battery

(2014) Brian Huskinson et al.   NATURE

Renewable energy: Back the renewables boom

(2014) Jessika E. Trancik   NATURE

Synthesis of most polyene natural product motifs using just 12 building blocks and one coupling reaction

(2014) Eric M. Woerly et al.   Nature Chemistry

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

(2014) Felix Studt et al.   Nature Chemistry

Thermally insulating and fire-retardant lightweight anisotropic foams based on nanocellulose and graphene oxide

(2014) Bernd Wicklein et al.   Nature Nanotechnology

High-throughput screening of high-capacity electrodes for hybrid Li-ion–Li–O2 cells

(2014) S. Kirklin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model

(2014) Cormac Toher et al.   PHYSICAL REVIEW B

Annotated Chemical Patent Corpus: A Gold Standard for Text Mining

(2014) Saber A. Akhondi et al.   PLoS One

Phase change materials integrated in building walls: A state of the art review

(2014) Shazim Ali Memon   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

A review of available methods and development on energy storage; technology update

(2014) T.M.I. Mahlia et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Nanomole-scale high-throughput chemistry for the synthesis of complex molecules

(2014) A. Buitrago Santanilla et al.   SCIENCE

Catalyzing the Hydrogen Evolution Reaction (HER) with Molybdenum Sulfide Nanomaterials

(2014) Jesse D. Benck et al.   ACS Catalysis

Combinatorial Pulsed Laser Deposition of Magnetic and Magneto-optical Sr(GaxTiyFe0.34–0.40)O3−δ Perovskite Films

(2014) Xue Yin Sun et al.   ACS Combinatorial Science

Facile Deposition of Multicolored Electrochromic Metal-Organic Framework Thin Films

(2013) Casey R. Wade et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Flow chemistry syntheses of natural products

(2013) Julio C. Pastre et al.   CHEMICAL SOCIETY REVIEWS

Combinatorial substrate epitaxy: a new approach to growth of complex metastable compounds

(2013) Sarthak Havelia et al.   CRYSTENGCOMM

A remote-controlled adaptive medchem lab: an innovative approach to enable drug discovery in the 21st Century

(2013) Alexander G. Godfrey et al.   DRUG DISCOVERY TODAY

Status and perspectives of CO2 conversion into fuels and chemicals by catalytic, photocatalytic and electrocatalytic processes

(2013) Evgenii V. Kondratenko et al.   Energy & Environmental Science

Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project

(2013) Johannes Hachmann et al.   Energy & Environmental Science

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

(2013) James E. Saal et al.   JOM

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

(2013) Katja Hansen et al.   Journal of Chemical Theory and Computation

The Li-Ion Rechargeable Battery: A Perspective

(2013) John B. Goodenough et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Learning policies for battery usage optimization in electric vehicles

(2013) Stefano Ermon et al.   MACHINE LEARNING

Composite for smarter windows

(2013) Brian A. Korgel   NATURE

Engineered doping of organic semiconductors for enhanced thermoelectric efficiency

(2013) G-H. Kim et al.   NATURE MATERIALS

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Performance, materials and coating technologies of thermochromic thin films on smart windows

(2013) M. Kamalisarvestani et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

A temperature dependent screening tool for high throughput thermoelectric characterization of combinatorial films

(2013) Y. G. Yan et al.   REVIEW OF SCIENTIFIC INSTRUMENTS

Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts

(2013) Steen Lysgaard et al.   TOPICS IN CATALYSIS

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

(2013) Anubhav Jain et al.   APL Materials

Review of Solid-State Transformer Technologies and Their Application in Power Distribution Systems

(2013) Xu She et al.   IEEE Journal of Emerging and Selected Topics in Power Electronics

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

Electrical energy storage for transportation—approaching the limits of, and going beyond, lithium-ion batteries

(2012) Michael M. Thackeray et al.   Energy & Environmental Science

New insights into the electrochemical reduction of carbon dioxide on metallic copper surfaces

(2012) Kendra P. Kuhl et al.   Energy & Environmental Science

First principles high throughput screening of oxynitrides for water-splitting photocatalysts

(2012) Yabi Wu et al.   Energy & Environmental Science

Multiobjective Intelligent Energy Management for a Microgrid

(2012) A. Chaouachi et al.   IEEE TRANSACTIONS ON INDUSTRIAL ELECTRONICS

ReactionPredictor: Prediction of Complex Chemical Reactions at the Mechanistic Level Using Machine Learning

(2012) Matthew A. Kayala et al.   Journal of Chemical Information and Modeling

Electronic Origin of the Surface Reactivity of Transition-Metal-Doped TiO2(110)

(2012) Mónica García-Mota et al.   Journal of Physical Chemistry C

Health diagnosis and remaining useful life prognostics of lithium-ion batteries using data-driven methods

(2012) Adnan Nuhic et al.   JOURNAL OF POWER SOURCES

Aerogel-based thermal superinsulation: an overview

(2012) Matthias Koebel et al.   JOURNAL OF SOL-GEL SCIENCE AND TECHNOLOGY

High-performance bulk thermoelectrics with all-scale hierarchical architectures

(2012) Kanishka Biswas et al.   NATURE

Polymer solar cells

(2012) Gang Li et al.   Nature Photonics

Phase change material (PCM) storage for free cooling of buildings—A review

(2012) Adeel Waqas et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Ultrathin and lightweight organic solar cells with high flexibility

(2012) Martin Kaltenbrunner et al.   Nature Communications

Combinatorial Pulsed Laser Deposition of Fe, Cr, Mn, and Ni-Substituted SrTiO3 Films on Si Substrates

(2012) Dong Hun Kim et al.   ACS Combinatorial Science

CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

(2011) Jens S. Hummelshøj et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Electrochromic Materials

(2011) Roger J. Mortimer   Annual Review of Materials Research

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

(2011) Isabela C. Man et al.   ChemCatChem

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughputab InitioCalculations

(2011) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Economic assessment of solar electricity production from organic-based photovoltaic modules in a domestic environment

(2011) Brian Azzopardi et al.   Energy & Environmental Science

Perspectives on thermoelectrics: from fundamentals to device applications

(2011) M. Zebarjadi et al.   Energy & Environmental Science

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

Large-scale screening of hypothetical metal–organic frameworks

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

Why is chemical synthesis and property optimization easier than expected?

(2011) Katharine W. Moore et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electrical Energy Storage for the Grid: A Battery of Choices

(2011) B. Dunn et al.   SCIENCE

Universal characteristics of chemical synthesis and property optimization

(2011) Katharine W. Moore et al.   Chemical Science

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

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

Intelligent Microflow: Development of Self-Optimizing Reaction Systems

(2010) Munawwer Rasheed et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Color Control in π-Conjugated Organic Polymers for Use in Electrochromic Devices

(2010) Pierre M. Beaujuge et al.   CHEMICAL REVIEWS

Phase change materials for building applications: A state-of-the-art review

(2010) Ruben Baetens et al.   ENERGY AND BUILDINGS

Data Mined Ionic Substitutions for the Discovery of New Compounds

(2010) Geoffroy Hautier et al.   INORGANIC CHEMISTRY

ReactIR Flow Cell: A New Analytical Tool for Continuous Flow Chemical Processing

(2010) Catherine F. Carter et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Combinatorial Screening of Polymer:Fullerene Blends for Organic Solar Cells by Inkjet Printing

(2010) Anke Teichler et al.   Advanced Energy Materials

Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells

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

The Automation of Science

(2009) Ross D. King et al.   SCIENCE

Properties, requirements and possibilities of smart windows for dynamic daylight and solar energy control in buildings: A state-of-the-art review

(2009) Ruben Baetens et al.   SOLAR ENERGY MATERIALS AND SOLAR CELLS

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

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

Near infrared spectroscopy for on/in-line monitoring of quality in foods and beverages: A review

(2008) Haibo Huang et al.   JOURNAL OF FOOD ENGINEERING

Complex thermoelectric materials

(2008) G. Jeffrey Snyder et al.   NATURE MATERIALS

Fantastic plastic

(2008) Russell Gaudiana et al.   Nature Photonics

A brief history of CALPHAD

(2007) P.J. Spencer   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY