Results 191 to 200 of about 4,431,399 (381)
Beyond Order: Perspectives on Leveraging Machine Learning for Disordered Materials
Advanced Engineering Materials, EarlyView.This article explores how machine learning (ML) revolutionizes the study and design of disordered materials by uncovering hidden patterns, predicting properties, and optimizing multiscale structures. It highlights key advancements, including generative models, graph neural networks, and hybrid ML‐physics methods, addressing challenges like data ...
Hamidreza Yazdani Sarvestani +4 more
wiley +1 more source
Bioinformatics and computational chemistry approaches to explore the mechanism of the anti-depressive effect of ligustilide. [PDF]
Sci Rep, 2023 Zhang K +4 more
europepmc +1 more source
Selected new developments in computational chemistry.
, 1996 Thomas A. Darden +2 more
openalex +1 more source
Appendix: Examination of the Employment Environment for Computational Chemistry [PDF]
, 2003 Donald B. Boyd, Kenny B. Lipkowitz
openalex +1 more source
Hybrid Framework Materials: Next‐Generation Engineering Materials
Advanced Engineering Materials, EarlyView.Hybrid organic–inorganic materials merge the unique properties of organic and inorganic compounds, enabling applications in optoelectronics, gas storage, and catalysis. This review explores metal‐organic frameworks, hybrid organic–inorganic perovskites, and the emerging field of hybrid glasses, emphasizing their structures, functionalities, and ...
Jay McCarron +2 more
wiley +1 more source
Computational chemistry research [PDF]
Task 41 is composed of two parts: (1) analysis and design studies related to the Numerical Aerodynamic Simulation (NAS) Extended Operating Configuration (EOC) and (2) computational chemistry. During the first half of 1987, Dr. Levin served as a member of
Levin, Eugene
core +1 more source
Computational Quantum Chemistry Experiments via the Web [PDF]
, 2003 Brian F. Yates, Brian J. Duke
openalex +1 more source
Advanced Engineering Materials, EarlyView.This study explores aerosol jet‐printed (AJP) surface roughness, its effects on the performance of microwave electronics, and its process contributors. First, an electromagnetic model is vetted for AJP's unique roughness signature. Simulations are built which show process‐induced roughness is as significant as conductor resistivity in driving microwave
Christopher Areias, Alkim Akyurtlu
wiley +1 more source
Exploring the Supramolecular Interactions and Thermal Stability of Dapsone:Bipyridine Cocrystals by Combining Computational Chemistry with Experimentation. [PDF]
Cryst Growth Des, 2023 Racher F, Petrick TL, Braun DE.
europepmc +1 more source