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Journals

Defect states in the electronic structure of Ga2O3 transparent conductive oxides

Author(s)
Elizaveta Pyatenko, Constantin Wansorra, Ralph Steininger, John Vinson, Wolfram Witte, Dimitrios Hariskos, Michael Powalla, Clemens Heske, Lothar Weinhardt, Dirk Hauschild
Defect states are crucial in many electronic devices. Oxygen vacancies, for example, are common in transparent conductive oxides and can both be beneficial (e.g...

Structure-Property Relationships for Biodegradability in Copolyesters

Author(s)
Katharina Fransen, Julia Casey, Gabrielle Godbille-Cardona, Natalie Mamrol, Jiale Shi, Alex Zappi, Jignesh Mahajan, Jiarui Lu, Debra Audus, Bradley Olsen
With growing concerns about increasing plastic pollution, interest in biodegradable polymers, particularly polyesters, continues to grow. Copolymerization is an...

Erratum: "Anisotropic coarse-grain Monte Carlo simulations of lysozyme, lactoferrin, and NISTmAb by precomputing atomistic models" [J. Chem. Phys., 161, 094113 (2024)]

Author(s)
Harold Hatch, Christina Bergonzo, Marco Blanco, Guangcui N. Yuan, Sergei Grudinin, Mikael Lund, Joseph E. Curtis, Alexander Grishaev, Yun Liu, Vincent Shen
The authors initiate a correction to Hatch et al. [J. Chem. Phys., 161, 094113 (2024)]. If the particles are of the same type, particle swap symmetry was...

From Intermolecular Poses to Thermodynamics Using Subdivided Spheres

Author(s)
Isabel Vinterbladh, Jordan Bye, Robin Curtis, Harold Hatch, Sergei Grudinin, Mikael Lund
Computing molecular thermodynamic properties is instrumental in multiple scientific disciplines, such as statistical physics, N-body simulations, and molecular...

Determinism analysis in Hybrid-LLM-GNN modeling for materials property prediction

Author(s)
Youjia Li, Daniel Wines, Kamal Choudhary, Vishu Gupta, MUHAMMED NUR TALHA KILIC, Sayak Chakrabarty, Wei-keng Liao, Alok Choudhary, Ankit Agrawal
Driven by advances in artificial intelligence and the growing availability of databases, machine learning (ML) now plays a central role in data-driven materials...
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