Advanced Healthcare Materials, EarlyView.Polymer‐based drug delivery systems can effectively overcome the limitations of free drugs in terms of solubility, stability, and plasma half‐life, yet their development has traditionally relied on time‐consuming trial‐and‐error approaches. This review highlights recent advances in applying molecular simulation to the design of polymer‐based drug ...
Ping Gao +4 more
wiley +1 more source
Quantum Thermodynamics in the Refined Weak Coupling Limit. [PDF]
Entropy (Basel), 2019 Rivas Á.
europepmc +1 more source
A New Family of Ternary Intermetallic Compounds with Dualistic Atomic Ordering – The ZIP Phases
Advanced Materials, EarlyView.The ZIP phases are ternary intermetallic compounds with dualistic atomic ordering, i.e., they exhibit one face‐centered cubic (fcc; space group Fd3¯$\bar 3$m) variant and one hexagonal (space group P63/mmc) variant. The ZIP phases in the Nb‐Si‐Ni system are the Nb3SiNi2 (fcc) and Ni3SiNb2 (hexagonal) ternary IMCs, crystal structure schematics of which ...
Matheus A. Tunes +24 more
wiley +1 more source
The anisotropic quantum antiferromagnet on the Sierpinski gasket: Ground state and thermodynamics [PDF]
, 2004 Andreas Voigt +3 more
openalex +1 more source
Computational Simulations of Metal–Organic Frameworks to Enhance Adsorption Applications
Advanced Materials, EarlyView.This review highlights the significance of molecular simulations in expanding the understanding of metal–organic frameworks (MOFs) and improving their gas adsorption applications. The historical development and implementation of molecular simulations in the MOF field are given, high‐throughput computational screening studies used to unlock the ...
Hilal Daglar +3 more
wiley +1 more source
From the quantum Jacobi–Trudi and Giambelli formula to a nonlinear integral equation for thermodynamics of the higher spin Heisenberg model [PDF]
, 2004 Zengo Tsuboi
openalex +1 more source
Synthetic Aspects and Characterization Needs in MOF Chemistry – from Discovery to Applications
Advanced Materials, EarlyView.Overcoming the challenges of phase discovery, synthesis optimization and scale‐up, characterization, and computational studies is essential to accelerate the large‐scale application of MOFs. Life‐cycle analyses and techno‐economic analyses need to be performed to realistically assess their potential for industrial relevance.
Bastian Achenbach +4 more
wiley +1 more source
The second law of Thermodynamics as a theorem in quantum mechanics
, 2000 Hal Tasaki
openalex +2 more sources
Universal Thermodynamics of Degenerate Quantum Gases in the Unitarity Limit [PDF]
, 2004 Tin-Lun Ho
openalex +1 more source
Computational Modeling of Reticular Materials: The Past, the Present, and the Future
Advanced Materials, EarlyView.Reticular materials are advanced materials with applications in emerging technologies. A thorough understanding of material properties at operating conditions is critical to accelerate the deployment at an industrial scale. Herein, the status of computational modeling of reticular materials is reviewed, supplemented with topical examples highlighting ...
Wim Temmerman +3 more
wiley +1 more source