Results 131 to 140 of about 256,961 (259)

Workflow for Design of Experiments‐Based Modeling of Species Transport and Growth Kinetics in GaN Hydride Vapor Phase Epitaxy

Advanced Engineering Materials, EarlyView.
A novel workflow for investigating hydride vapor phase epitaxy for GaN bulk crystal growth is proposed. It combines Design of experiments (DoE) with physical simulations of mass transport and crystal growth kinetics, serving as an intermediate step between DoE and experiments.
J. Tomkovič, G. Lukin, H. Torkashvand, A. Kerschbaum, M. Müller, S. Besendörfer, J. Heitmann, J. Friedrich   +7 more
wiley   +1 more source

Generative AI for computational chemistry: A roadmap to predicting emergent phenomena. [PDF]

Proc Natl Acad Sci U S A
Tiwary P, Herron L, John R, Lee S, Sanwal D, Wang R.   +5 more
europepmc   +1 more source

Tetra-tert-butyl-s-indacene is a Bond-Localized C_2h Structure and a Challenge for Computational Chemistry. [PDF]

Angew Chem Int Ed Engl, 2023
Karas LJ, Jalife S, Viesser RV, Soares JV, Haley MM, Wu JI.   +5 more
europepmc   +1 more source

Ontology‐Aligned Structuring and Reuse of Multimodal Materials Data and Workflows Toward Automatic Reproduction

Advanced Engineering Materials, EarlyView.
Reproduction of stacking fault energy calculations from literature with a semi‐automated large language model‐assisted extraction procedure: extraction of simulation protocol, atomistic structures, computational parameters, and reported results, ontology alignment, knowledge graph construction and, finally, recomputation forvalidation.
Sepideh Baghaee Ravari, Abril Azocar Guzman, Sarath Menon, Stefan Sandfeld, Tilmann Hickel, Markus Stricker   +5 more
wiley   +1 more source

An efficient computational chemistry approach to generating negative data for drug discovery pipeline validation. [PDF]

Front Bioinform
Ivanov SM.
europepmc   +1 more source

Design and Synthesis of D₃R Bitopic Ligands with Flexible Secondary Binding Fragments: Radioligand Binding and Computational Chemistry Studies. [PDF]

Molecules, 2023
Tian GL, Hsieh CJ, Taylor M, Lee JY, Luedtke RR, Mach RH.   +5 more
europepmc   +1 more source

Soft Mechanical‐Electrical Logic Using Liquid Metal‐Filled 3D‐Printed Architectures

Advanced Engineering Materials, EarlyView.
We present 3D‐printed soft mechanical–electrical logic elements that use liquid metal–filled silicone tubes actuated by thermoplastic polyurethane/polylactic acid (TPU/PLA) architectures to produce Boolean operations. Complementary normally open and normally closed unit cells perform repeatable binary transitions and can be combined into more complex ...
Christoph Lehmann, Ryan Kalgreen, Laura M. Comella   +2 more
wiley   +1 more source

Computational Chemistry Advances in the Development of PARP1 Inhibitors for Breast Cancer Therapy. [PDF]

Pharmaceuticals (Basel)
Twala C, Govender P, Govender K.
europepmc   +1 more source

Molecular Dynamics Studies of Shape Memory Polymers: From Bead–Spring Models to Atomistic Simulations

Advanced Engineering Materials, EarlyView.
Coarse‐grained (left) and atomistic (right) models of the shape memory polymer ESTANE ETE 75DT3 are shown schematically. The two representations bridge molecular detail and mesoscopic description. Both models capture shape memory behavior, linking segmental mobility and conformational relaxation of anisotropic chains to macroscopic recovery, and ...
Fathollah Varnik
wiley   +1 more source

Accuracy and feasibility analysis of computational chemistry in drug spectral simulation-a case study of acetylsalicylic acid. [PDF]

BMC Chem
Cao H, Zeng J, Xue L.
europepmc   +1 more source