ERD

An evolutionary algorithm for the discovery of porous organic cages

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Computational Evaluation of the Diffusion Mechanisms for C8 Aromatics in Porous Organic Cages

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Machine Learning for Organic Cage Property Prediction

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Mapping binary copolymer property space with neural networks

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

The influence of nitrogen position on charge carrier mobility in enantiopure aza[6]helicene crystals

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Conformational control of Pd 2 L 4 assemblies with unsymmetrical ligands

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

pywindow : Automated Structural Analysis of Molecular Pores

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

stk: An extendable Python framework for automated molecular and supramolecular structure assembly and discovery.

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Computational screening for nested organic cage complexes

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

From alchemist to AI chemist (perspective)

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Periodic Reporting for period 3 - CoMMaD (Computational Molecular Materials Discovery)

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Systematic exploration of accessible topologies of cage molecules via minimalistic models

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Emerging properties from mechanical tethering within a post-synthetically functionalised catenane scaffold

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Solution-Processable Redox-Active Polymers of Intrinsic Microporosity for Electrochemical Energy Storage

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

N-Aryl–linked spirocyclic polymers for membrane separations of complex hydrocarbon mixtures

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Organic Cage Dumbbells

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Sterics and Hydrogen Bonding Control Stereochemistry and Self-Sorting in BINOL-Based Assemblies.

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Orientational self-sorting in cuboctahedral Pd cages

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Effect of [n]-Helicene Length on Crystal Packing

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Artificial Intelligence Applied to the Prediction of Organic Materials

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Integrating Computational and Experimental Workflows for Accelerated Organic Materials Discovery

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Can we predict materials that can be synthesised?

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Pore topology analysis in porous molecular systems

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Computational workflow for steric assessment using the electric field-derived size

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Modelling the effect of defects and disorder in amorphous metal−organic frameworks

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Using high-throughput virtual screening to explore the optoelectronic property space of organic dyes; finding diketopyrr...

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Computer Simulation of Porous Materials: Current Approaches and Future Opportunities

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Molecular generation targeting desired electronic properties via deep generative models

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Imputation of missing gas permeability data for polymer membranes using machine learning

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Resources

Selected filters:

An evolutionary algorithm for the discovery of porous organic cages

Computational Evaluation of the Diffusion Mechanisms for C8 Aromatics in Porous Organic Cages

Machine Learning for Organic Cage Property Prediction

Mapping binary copolymer property space with neural networks

The influence of nitrogen position on charge carrier mobility in enantiopure aza[6]helicene crystals

High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers

Conformational control of Pd 2 L 4 assemblies with unsymmetrical ligands

pywindow : Automated Structural Analysis of Molecular Pores

stk: An extendable Python framework for automated molecular and supramolecular structure assembly and discovery.

Computational screening for nested organic cage complexes

From alchemist to AI chemist (perspective)

Periodic Reporting for period 3 - CoMMaD (Computational Molecular Materials Discovery)

Systematic exploration of accessible topologies of cage molecules via minimalistic models

Emerging properties from mechanical tethering within a post-synthetically functionalised catenane scaffold

Solution-Processable Redox-Active Polymers of Intrinsic Microporosity for Electrochemical Energy Storage

N-Aryl–linked spirocyclic polymers for membrane separations of complex hydrocarbon mixtures

Organic Cage Dumbbells

Sterics and Hydrogen Bonding Control Stereochemistry and Self-Sorting in BINOL-Based Assemblies.

Orientational self-sorting in cuboctahedral Pd cages

Effect of [n]-Helicene Length on Crystal Packing

Artificial Intelligence Applied to the Prediction of Organic Materials

Integrating Computational and Experimental Workflows for Accelerated Organic Materials Discovery

Can we predict materials that can be synthesised?

Pore topology analysis in porous molecular systems

Computational workflow for steric assessment using the electric field-derived size

Modelling the effect of defects and disorder in amorphous metal−organic frameworks

Using high-throughput virtual screening to explore the optoelectronic property space of organic dyes; finding diketopyrr...

Computer Simulation of Porous Materials: Current Approaches and Future Opportunities

Molecular generation targeting desired electronic properties via deep generative models

Imputation of missing gas permeability data for polymer membranes using machine learning