Accurate Computational Thermodynamics Using Anharmonic Density Functional Theory Calculations: The Case Study of B-H Species. [PDF]
ACS Omega, 2019 Maillard R +3 more
europepmc +1 more source
Azaporphyrinoid‐Based Photo‐ and Electroactive Architectures for Advanced Functional Materials
Advanced Materials, EarlyView.A long‐standing collaboration between the Torres and Guldi groups has yielded diverse azaporphyrinoid‐based donor‐acceptor nanohybrids with promising applications in solar energy conversion. This conspectus highlights key molecular platforms and structure‐function relationships that govern light and charge management, supporting the rational design of ...
Jorge Labella +3 more
wiley +1 more source
Computational Modeling of the Thermodynamics of Non-Covalent Host–Guest Inclusion Complexes
ChemEngineeringHere, we present a general statistical-mechanical model able to reconstruct the temperature dependence of the thermodynamic properties of non-covalent host–guest inclusion complexes using a set of molecular dynamics simulations along an isobar.
Giulia Ciattaglia +4 more
doaj +1 more source
Assessing and Improving Computational Models of Protein Thermodynamics and Kinetics
, 2012 Thesis (Ph.D.)--University of Washington, 2012The purpose of this thesis is to rigorously assess and improve computational models of protein thermodynamics and kinetics.
Kellogg, Elizabeth Hua-Mei
core
A Computational Thermodynamics-Assisted Development of Sn-Bi-In-Ga Quaternary Alloys as Low-Temperature Pb-Free Solders. [PDF]
Materials (Basel), 2019 Yang CH, Zhou S, Lin SK, Nishikawa H.
europepmc +1 more source
Polymorph‐Specific Electronic Transduction in WO3 during Molecular Sensing
Advanced Materials, EarlyView.Metal‐oxide polymorphs with similar surface chemistry can nevertheless exhibit distinct sensing properties. In γ‐ and ε‐WO3, analyte adsorption appears comparable; yet, only ε‐WO3 induces a pronounced lattice electronic perturbation that accommodates charge in sub‐conduction band minimum states.
Matteo D'Andria +6 more
wiley +1 more source
Nonlinear thermodynamic computing out of equilibrium
Nature CommunicationsWe present the design for a thermodynamic computer that can perform arbitrary nonlinear calculations in or out of equilibrium. Simple thermodynamic circuits, fluctuating degrees of freedom in contact with a thermal bath and confined by a quartic potential, display an activity that is a nonlinear function of their input.
Stephen Whitelam, Corneel Casert
openaire +4 more sources
Computational study of bubbling fluidized bed [PDF]
, 2008 Paper presented at the 6th International Conference on Heat Transfer, Fluid Mechanics and Thermodynamics, South Africa, 30 June - 2 July, 2008.This work presents a computational study of flow behaviour in a bubbling fluidized bed. The model is developed
Lundberg, Joachim +2 more
core
Application of computational thermodynamics to the design of a Co-Ni-based γ'-strengthened superalloy. [PDF]
Metall Mater Trans A Phys Metall Mater Sci, 2017 Lass EA.
europepmc +1 more source
Eutectozymes as Soft Hybrid Materials for Advanced Biocatalysis
Advanced Materials, EarlyView.Eutectozymes are sustainable hybrid materials that embed a GOx–HRP cascade within hydrophobic eutectogels featuring a dual supramolecular–covalent network. This architecture preserves native enzyme structure and stability, enables efficient heterogeneous biocatalysis in aqueous media, and positions eutectogels as robust platforms for next‐generation ...
Manuel Eduardo Martinez Cartagena +10 more
wiley +1 more source