Genetic engineering of inorganic functional modular materials

The Influence of Interfaces on Properties of Thin-Film Inorganic Structural Isomers Containing SnSe–NbSe2 Subunits

(2015) Matti B. Alemayehu et al.   ACS Nano

The ADOR synthesis of new zeolites: In silico investigation

(2015) Michal Trachta et al.   CATALYSIS TODAY

The ADOR mechanism for the synthesis of new zeolites

(2015) Pavla Eliášová et al.   CHEMICAL SOCIETY REVIEWS

Synthesis of new zeolite structures

(2015) Jiyang Li et al.   CHEMICAL SOCIETY REVIEWS

The materials genome in action: identifying the performance limits for methane storage

(2015) Cory M. Simon et al.   Energy & Environmental Science

Modelling and Predicting Crystal Structures

(2015) C. R. A. Catlow   INTERDISCIPLINARY SCIENCE REVIEWS

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Experimental and theoretical characterization of ordered MAX phases Mo2TiAlC2 and Mo2Ti2AlC3

(2015) Babak Anasori et al.   JOURNAL OF APPLIED PHYSICS

AceCloud: Molecular Dynamics Simulations in the Cloud

(2015) M. J. Harvey et al.   Journal of Chemical Information and Modeling

Electronic Structure of Pd Multilayers on Re(0001): The Role of Charge Transfer

(2015) Jorge Ontaneda et al.   Journal of Physical Chemistry C

Exploiting chemically selective weakness in solids as a route to new porous materials

(2015) Russell E. Morris et al.   Nature Chemistry

Synthesis of ‘unfeasible’ zeolites

(2015) Michal Mazur et al.   Nature Chemistry

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

(2015) Romain Gautier et al.   Nature Chemistry

Function-led design of new porous materials

(2015) A. G. Slater et al.   SCIENCE

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

(2015) Peng Bai et al.   Nature Communications

In silico prediction and screening of modular crystal structures via a high-throughput genomic approach

(2015) Yi Li et al.   Nature Communications

Telluride Misfit Layer Compounds: [(PbTe)1.17]m(TiTe2)n

(2014) Daniel B. Moore et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Zeolites with Continuously Tuneable Porosity

(2014) Paul S. Wheatley et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Synthesis of Inorganic Structural Isomers By Diffusion-Constrained Self-Assembly of Designed Precursors: A Novel Type of Isomerism

(2014) Marco Esters et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

New Stories of Zeolite Structures: Their Descriptions, Determinations, Predictions, and Evaluations

(2014) Yi Li et al.   CHEMICAL REVIEWS

Two-Dimensional Zeolites: Current Status and Perspectives

(2014) Wieslaw J. Roth et al.   CHEMICAL REVIEWS

High-throughput computational screening of metal–organic frameworks

(2014) Yamil J. Colón et al.   CHEMICAL SOCIETY REVIEWS

From Double-Four-Ring Germanosilicates to New Zeolites: In Silico Investigation

(2014) Michal Trachta et al.   CHEMPHYSCHEM

Adaptive machine learning framework to accelerateab initiomolecular dynamics

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

Rapid and Accurate Machine Learning Recognition of High Performing Metal Organic Frameworks for CO2 Capture

(2014) Michael Fernandez et al.   Journal of Physical Chemistry Letters

Systematic calculations of On(n= 1 to 6) polytypes of LiCoO2

(2014) Craig A. J. Fisher et al.   Physica Status Solidi-Rapid Research Letters

Reported and predicted structures of Ba(Co,Nb)1−δO3 hexagonal perovskite phases

(2014) Kathryn A. Bradley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Pressure-induced stacking sequence variations in gold from first principles

(2014) Takahiro Ishikawa et al.   PHYSICAL REVIEW B

Engineered spatial inversion symmetry breaking in an oxide heterostructure built from isosymmetric room-temperature magnetically ordered components

(2014) J. Alaria et al.   Chemical Science

On-the-fly machine-learning for high-throughput experiments: search for rare-earth-free permanent magnets

(2014) Aaron Gilad Kusne et al.   Scientific Reports

25th Anniversary Article: MXenes: A New Family of Two-Dimensional Materials

(2013) Michael Naguib et al.   ADVANCED MATERIALS

Criteria for Zeolite Frameworks Realizable for Target Synthesis

(2013) Yi Li et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Development of Computational Methodologies for Metal–Organic Frameworks and Their Application in Gas Separations

(2013) Qingyuan Yang et al.   CHEMICAL REVIEWS

Designed Synthesis, Structure, and Properties of a Family of Ferecrystalline Compounds [(PbSe)1.00]m(MoSe2)n

(2013) Colby L. Heideman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

SSZ-52, a Zeolite with an 18-Layer Aluminosilicate Framework Structure Related to That of the DeNOx Catalyst Cu-SSZ-13

(2013) Dan Xie et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A family of zeolites with controlled pore size prepared using a top-down method

(2013) Wieslaw J. Roth et al.   Nature Chemistry

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Computer simulation of the structure and raman spectra of GaAs polytypes

(2013) M. B. Smirnov et al.   PHYSICS OF THE SOLID STATE

Computationally Assisted Identification of Functional Inorganic Materials

(2013) M. S. Dyer et al.   SCIENCE

New materials for methane capture from dilute and medium-concentration sources

(2013) Jihan Kim et al.   Nature Communications

Accelerating materials property predictions using machine learning

(2013) Ghanshyam Pilania et al.   Scientific Reports

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

(2013) Anubhav Jain et al.   APL Materials

Combinatorial Approaches to Understanding Polytypism in III–V Nanowires

(2012) Jonas Johansson et al.   ACS Nano

Intergrown New Zeolite Beta Polymorphs with Interconnected 12-Ring Channels Solved by Combining Electron Crystallography and Single-Crystal X-ray Diffraction

(2012) Zheng-Bao Yu et al.   CHEMISTRY OF MATERIALS

A cloud computing system in windows azure platform for data analysis of crystalline materials

(2012) Qi Xing et al.   CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE

A simple approach to the polytypism in SiC

(2012) Tomonori Ito et al.   JOURNAL OF CRYSTAL GROWTH

First-principles and experimental investigation of the morphology of layer-structured LiNiO2 and LiCoO2

(2012) Yongseon Kim et al.   JOURNAL OF MATERIALS CHEMISTRY

Synthesis Design and Structure of a Multipore Zeolite with Interconnected 12- and 10-MR Channels

(2012) Manuel Moliner et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure and catalytic properties of the most complex intergrown zeolite ITQ-39 determined by electron crystallography

(2012) Tom Willhammar et al.   Nature Chemistry

Ab initio carbon capture in open-site metal–organic frameworks

(2012) Allison L. Dzubak et al.   Nature Chemistry

A search model for topological insulators with high-throughput robustness descriptors

(2012) Kesong Yang et al.   NATURE MATERIALS

In silico screening of carbon-capture materials

(2012) Li-Chiang Lin et al.   NATURE MATERIALS

Electronic bands of III-V semiconductor polytypes and their alignment

(2012) Abderrezak Belabbes et al.   PHYSICAL REVIEW B

Finding Density Functionals with Machine Learning

(2012) John C. Snyder et al.   PHYSICAL REVIEW LETTERS

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Stacking disorders in zeolites and open-frameworks – structure elucidation and analysis by electron crystallography and X-ray diffraction

(2012) Tom Willhammar et al.   Zeitschrift fur Kristallographie-Crystalline Materials

Needs and trends in rational synthesis of zeolitic materials

(2011) Zhuopeng Wang et al.   CHEMICAL SOCIETY REVIEWS

Role of surface effects on silicon carbide polytype stability

(2011) Frédéric Mercier et al.   JOURNAL OF CRYSTAL GROWTH

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

Probing the structure of complex solids using a distributed computing approach—Applications in zeolite science

(2011) Samuel A. French et al.   JOURNAL OF SOLID STATE CHEMISTRY

Large-scale screening of hypothetical metal–organic frameworks

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

A database of new zeolite-like materials

(2011) Ramdas Pophale et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Stacking-disordered phase of iron in the Earth’s inner core from first principles

(2011) Takahiro Ishikawa et al.   PHYSICAL REVIEW B

Rational Approaches toward the Design and Synthesis of Zeolitic Inorganic Open-Framework Materials

(2010) Jihong Yu et al.   ACCOUNTS OF CHEMICAL RESEARCH

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Combining Structure Modeling and Electron Microscopy to Determine Complex Zeolite Framework Structures

(2008) Yi Li et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

First-Principles Study of BN, SiC, and AlN Polytypes

(2008) Kazuaki Kobayashi et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Crystal structure prediction from first principles

(2008) Scott M. Woodley et al.   NATURE MATERIALS