An evolutionary algorithm for the discovery of porous organic cages

Covalent Organic Frameworks and Cage Compounds: Design and Applications of Polymeric and Discrete Organic Scaffolds

(2018) Florian Beuerle et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction

(2018) Farren Curtis et al.   Journal of Chemical Theory and Computation

A homochiral porous organic cage with large cavity and pore windows for the efficient gas chromatography separation of enantiomers and positional isomers

(2018) Jun-Hui Zhang et al.   JOURNAL OF SEPARATION SCIENCE

High-throughput discovery of organic cages and catenanes using computational screening fused with robotic synthesis

(2018) R. L. Greenaway et al.   Nature Communications

pywindow: Automated Structural Analysis of Molecular Pores

(2018) Marcin Miklitz et al.   Journal of Chemical Information and Modeling

stk : A python toolkit for supramolecular assembly

(2018) Lukas Turcani et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Machine learning for molecular and materials science

(2018) Keith T. Butler et al.   NATURE

From properties to materials: An efficient and simple approach

(2017) Kai Huwig et al.   JOURNAL OF CHEMICAL PHYSICS

Computational Screening of Porous Organic Molecules for Xenon/Krypton Separation

(2017) Marcin Miklitz et al.   Journal of Physical Chemistry C

An efficient genetic algorithm for structure prediction at the nanoscale

(2017) Tomas Lazauskas et al.   Nanoscale

Topological landscapes of porous organic cages

(2017) Valentina Santolini et al.   Nanoscale

Functional materials discovery using energy–structure–function maps

(2017) Angeles Pulido et al.   NATURE

Computationally-Guided Synthetic Control over Pore Size in Isostructural Porous Organic Cages

(2017) Anna G. Slater et al.   ACS Central Science

Discovery and Optimization of Materials Using Evolutionary Approaches

(2016) Tu C. Le et al.   CHEMICAL REVIEWS

Computational identification of organic porous molecular crystals

(2016) Jack D. Evans et al.   CRYSTENGCOMM

Transition State Theory Methods To Measure Diffusion in Flexible Nanoporous Materials: Application to a Porous Organic Cage Crystal

(2016) Jeffrey S. Camp et al.   Journal of Physical Chemistry C

Porous Organic Cages for Sulfur Hexafluoride Separation

(2016) Tom Hasell et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Understanding static, dynamic and cooperative porosity in molecular materials

(2016) Daniel Holden et al.   Chemical Science

Porous organic cages: soluble, modular and molecular pores

(2016) Tom Hasell et al.   Nature Reviews Materials

Synthesis and Applications of Porous Organic Cages

(2015) Jack D. Evans et al.   CHEMISTRY LETTERS

Porous Organic Cages for Gas Chromatography Separations

(2015) Adam Kewley et al.   CHEMISTRY OF MATERIALS

Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation

(2015) Sereina Riniker et al.   Journal of Chemical Information and Modeling

Simulated evolution of fluorophores for light emitting diodes

(2015) Yinan Shu et al.   JOURNAL OF CHEMICAL PHYSICS

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

(2015) Edward Harder et al.   Journal of Chemical Theory and Computation

Molecular Design of Amorphous Porous Organic Cages for Enhanced Gas Storage

(2015) Jack D. Evans et al.   Journal of Physical Chemistry C

Liquids with permanent porosity

(2015) Nicola Giri et al.   NATURE

Computational design of nanoclusters by property-based genetic algorithms: Tuning the electronic properties of(TiO2)nclusters

(2015) Saswata Bhattacharya et al.   PHYSICAL REVIEW B

Genetic Algorithm-Guided Discovery of Additive Combinations That Direct Quantum Dot Assembly

(2014) Lukmaan A. Bawazer et al.   ADVANCED MATERIALS

A Permanent Mesoporous Organic Cage with an Exceptionally High Surface Area

(2014) Gang Zhang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A fluorescent organic cage for picric acid detection

(2014) Koushik Acharyya et al.   CHEMICAL COMMUNICATIONS

Separation of rare gases and chiral molecules by selective binding in porous organic cages

(2014) Linjiang Chen et al.   NATURE MATERIALS

Predicted crystal energy landscapes of porous organic cages

(2014) Edward O. Pyzer-Knapp et al.   Chemical Science

Evolution of oil droplets in a chemorobotic platform

(2014) Juan Manuel Parrilla Gutierrez et al.   Nature Communications

Organic cage compounds – from shape-persistency to function

(2013) Gang Zhang et al.   CHEMICAL SOCIETY REVIEWS

Efficient Computational Screening of Organic Polymer Photovoltaics

(2013) Ilana Y. Kanal et al.   Journal of Physical Chemistry Letters

In silico Design of Supramolecules from Their Precursors: Odd–Even Effects in Cage-Forming Reactions

(2013) Kim E. Jelfs et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular shape sorting using molecular organic cages

(2013) Tamoghna Mitra et al.   Nature Chemistry

Chemistry inside molecular containers in the gas phase

(2013) Tung-Chun Lee et al.   Nature Chemistry

Computer-aided design of host molecules for recognition of organic guests

(2013) Benjamin P. Hay et al.   Computational and Theoretical Chemistry

Porous Organic Cage Compounds as Highly Potent Affinity Materials for Sensing by Quartz Crystal Microbalances

(2012) Malte Brutschy et al.   ADVANCED MATERIALS

Structural design principles for self-assembled coordination polygons and polyhedra

(2012) Neil J. Young et al.   CHEMICAL COMMUNICATIONS

Assembly of Water-Soluble, Dynamic, Covalent Container Molecules and Their Application in the Room-Temperature Stabilization of Protoadamantene

(2012) Zhihua Lin et al.   CHEMISTRY-A EUROPEAN JOURNAL

An Evolutionary Algorithm for de Novo Optimization of Functional Transition Metal Compounds

(2012) Yunhan Chu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

How Evolutionary Crystal Structure Prediction Works—and Why

(2011) Artem R. Oganov et al.   ACCOUNTS OF CHEMICAL RESEARCH

Large Self-Assembled Chiral Organic Cages: Synthesis, Structure, and Shape Persistence

(2011) Kim E. Jelfs et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Modular and predictable assembly of porous organic molecular crystals

(2011) James T. A. Jones et al.   NATURE

Shape-Persistent Organic Cage Compounds by Dynamic Covalent Bond Formation

(2010) Michael Mastalerz   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

De novo structure-based design of anion receptors

(2010) Benjamin P. Hay   CHEMICAL SOCIETY REVIEWS

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Functional Molecular Flasks: New Properties and Reactions within Discrete, Self-Assembled Hosts

(2009) Michito Yoshizawa et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Genetic Algorithms, a Nature-Inspired Tool: Survey of Applications in Materials Science and Related Fields

(2009) Wojciech Paszkowicz   MATERIALS AND MANUFACTURING PROCESSES

Porous organic cages

(2009) Tomokazu Tozawa et al.   NATURE MATERIALS

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

(2009) Peter Ertl et al.   Journal of Cheminformatics

Crystal structure prediction from first principles

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