ERD

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

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

Mapping binary copolymer property space with neural networks

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

An evolutionary algorithm for the discovery of porous organic cages

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

Machine Learning for Organic Cage Property Prediction

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

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

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

Organic Cage Dumbbells

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

Can we predict materials that can be synthesised?

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

Pore topology analysis in porous molecular systems

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

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

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

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

Effect of [n]-Helicene Length on Crystal Packing

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

Artificial Intelligence Applied to the Prediction of Organic Materials

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Switching between Local and Global Aromaticity in a Conjugated Macrocycle for High‐Performance Organic Sodium‐Ion Ba...

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Computational Screening of Chiral Organic Semiconductors: Exploring Side-Group Functionalization and Assembly to Optimiz...

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Materials Precursor Score: Modeling Chemists’ Intuition for the Synthetic Accessibility of Porous Organic Cage Precurs...

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

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

Chemical design by artificial intelligence

Project: CoMMaD

Updated at: 27-04-2024

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Project acronym CoMMaD

Resources

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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

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

Mapping binary copolymer property space with neural networks

An evolutionary algorithm for the discovery of porous organic cages

pywindow : Automated Structural Analysis of Molecular Pores

Machine Learning for Organic Cage Property Prediction

Computational screening for nested organic cage complexes

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

Integrating Computational and Experimental Workflows for Accelerated Organic Materials Discovery

Organic Cage Dumbbells

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

Can we predict materials that can be synthesised?

Systematic exploration of accessible topologies of cage molecules via minimalistic models

Pore topology analysis in porous molecular systems

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

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

Conformational control of Pd 2 L 4 assemblies with unsymmetrical ligands

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

Orientational self-sorting in cuboctahedral Pd cages

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

Effect of [n]-Helicene Length on Crystal Packing

From alchemist to AI chemist (perspective)

Artificial Intelligence Applied to the Prediction of Organic Materials

Switching between Local and Global Aromaticity in a Conjugated Macrocycle for High‐Performance Organic Sodium‐Ion Ba...

Computational Screening of Chiral Organic Semiconductors: Exploring Side-Group Functionalization and Assembly to Optimiz...

Materials Precursor Score: Modeling Chemists’ Intuition for the Synthetic Accessibility of Porous Organic Cage Precurs...

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

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

Chemical design by artificial intelligence