Tim Erdmann
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View article: Leveraging Chemistry Foundation Models to Facilitate Structure Focused Retrieval Augmented Generation in Multi-Agent Workflows for Catalyst and Materials Design
Leveraging Chemistry Foundation Models to Facilitate Structure Focused Retrieval Augmented Generation in Multi-Agent Workflows for Catalyst and Materials Design Open
Molecular property prediction and generative design via deep learning models has been the subject of intense research given its potential to accelerate development of new, high-performance materials. More recently, these workflows have bee…
View article: Language models in molecular discovery
Language models in molecular discovery Open
The success of language models, especially transformer-based architectures, has trickled into other domains giving rise to "scientific language models" that operate on small molecules, proteins or polymers. In chemistry, language models co…
View article: Artificial intelligence driven design of catalysts and materials for ring opening polymerization using a domain-specific language
Artificial intelligence driven design of catalysts and materials for ring opening polymerization using a domain-specific language Open
Advances in machine learning (ML) and automated experimentation are poised to vastly accelerate research in polymer science. Data representation is a critical aspect for enabling ML integration in research workflows, yet many data models i…
View article: An extensible platform for enabling artificial intelligence guided design of catalysts and materials
An extensible platform for enabling artificial intelligence guided design of catalysts and materials Open
Advances in artificial intelligence (AI), machine learning (ML), and automated experimentation are poised to vastly accelerate and reshape polymer science research. The difficulties of experimental data and polymer structure representation…
View article: An extensible software platform for accelerating polymer discovery through informatics and artificial intelligence development
An extensible software platform for accelerating polymer discovery through informatics and artificial intelligence development Open
The inherent architectural complexity and stochasticity of polymeric materials combined with their myriad application domains present significant challenges for accurate data modeling and representation—hindering development of new artific…
View article: Short Excited‐State Lifetimes Mediate Charge‐Recombination Losses in Organic Solar Cell Blends with Low Charge‐Transfer Driving Force
Short Excited‐State Lifetimes Mediate Charge‐Recombination Losses in Organic Solar Cell Blends with Low Charge‐Transfer Driving Force Open
A blend of a low‐optical‐gap diketopyrrolopyrrole polymer and a fullerene derivative, with near‐zero driving force for electron transfer, is investigated. Using femtosecond transient absorption and electroabsorption spectroscopy, the charg…
View article: Thermal Properties of Poly(3-(2′-Ethyl)Hexylthiophene): Study with a Real-Time Combination of Synchrotron X-Ray Scattering and Ultrafast Chip Calorimetry
Thermal Properties of Poly(3-(2′-Ethyl)Hexylthiophene): Study with a Real-Time Combination of Synchrotron X-Ray Scattering and Ultrafast Chip Calorimetry Open
Here we report on reorganization on heating of a perspective organic semiconductor poly(3-(2′-ethyl)hexylthiophene) (P3EHT). P3EHT is an analogue of a well-known poly(3-hexylthiophene) (P3HT), which has comparable optoelectronic properties…
View article: Towards Automated Monomer Synthesis: A Streamlined Approach for the Synthesis of Cyclic Carbonates
Towards Automated Monomer Synthesis: A Streamlined Approach for the Synthesis of Cyclic Carbonates Open
Accessing cyclic carbonate monomers on large scales is critical for development of any new carbonate-based material platform. This is particularly important in the context of using automated experimental systems for materials synthesis, wh…
View article: Towards Automated Monomer Synthesis: A Streamlined Approach for the Synthesis of Cyclic Carbonates
Towards Automated Monomer Synthesis: A Streamlined Approach for the Synthesis of Cyclic Carbonates Open
Accessing cyclic carbonate monomers on large scales is critical for development of any new carbonate-based material platform. This is particularly important in the context of using automated experimental systems for materials synthesis, wh…
View article: A Chemically Doped Naphthalenediimide‐Bithiazole Polymer for n‐Type Organic Thermoelectrics
A Chemically Doped Naphthalenediimide‐Bithiazole Polymer for n‐Type Organic Thermoelectrics Open
The synthesis of a novel naphthalenediimide (NDI)‐bithiazole (Tz2)‐based polymer [P(NDI2OD‐Tz2)] is reported, and structural, thin‐film morphological, as well as charge transport and thermoelectric properties are compared to the parent and…
View article: Naphthalenediimide Polymers with Finely Tuned In‐Chain π‐Conjugation: Electronic Structure, Film Microstructure, and Charge Transport Properties
Naphthalenediimide Polymers with Finely Tuned In‐Chain π‐Conjugation: Electronic Structure, Film Microstructure, and Charge Transport Properties Open
Naphthalenediimide-based random copolymers (PNDI-TVTx) with different π-conjugated dithienylvinylene (TVT) versus π-nonconjugated dithienylethane (TET) unit ratios (x = 100→0%) are investigated. The PNDI-TVTx-transistor electron/hole mobil…
View article: The impact of molecular weight, air exposure and molecular doping on the charge transport properties and electronic defects in dithienyl-diketopyrrolopyrrole-thieno[3,2-b]thiophene copolymers
The impact of molecular weight, air exposure and molecular doping on the charge transport properties and electronic defects in dithienyl-diketopyrrolopyrrole-thieno[3,2-b]thiophene copolymers Open
Optimization of hole transport via passivation of trap states.