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Towards Spin Crossover Applications
In this chapter we attempt to review the potential for the application of the spin crossover (SCO) phenomenon in various domains, such as molecular...
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Density Functional Theory Calculations for Spin Crossover Complexes
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic...
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The Spin Crossover Phenomenon Under High Magnetic Field
The effect of high magnetic fields, static and pulsed, on the SCO phenomenon is described in detail, based on the results obtained by a number of...
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Olive pomace oil can improve blood lipid profile: a randomized, blind, crossover, controlled clinical trial in healthy and at-risk volunteers
PurposeThis study aimed to assess the effect of dietary consumption of olive pomace oil (OPO) on blood lipids (primary outcome) and other...
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IR Microscopy as a Method for Studying the Influence of An External Electric Field on the Spin Crossover Exemplified by the Fe(II) Complex with 2,6-Bis(pyrazol-1-yl)pyridine
AbstractThe influence of the electric field on the spin state of the single crystal of [Fe(1-Bpp) 2 ][BF 4 ] 2 demonstrating the spin crossover...
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Magnetic Parameters and Magnetic Functions in Mononuclear Complexes Beyond the Spin-Hamiltonian Formalism
Using the spin-Hamiltonian formalism the magnetic parameters are introduced through the components of the Λ-tensor involving only the matrix...
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Scattering from Isolated Particles
This chapter describes scattering from an optically isotropic particle with a well-defined geometrical shape based on the model approach. The...
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Theory for influence of uncompensated solution resistance on EIS of diffusion limited adsorption at rough electrode
Theory is developed for the electrochemical impedance spectroscopy (EIS) of the diffusion-limited adsorption process coupled with reversible charge...
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An Introduction to Evolutionary Computation and Evolutionary Algorithms
Numerous techniques exist in science for tackling large-scale optimisation problems. In many instances, scientists must identify the best solution...
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Effect of Thread Count on the Shear Mechanical Properties and Dynamic Mechanical Properties of Shape Memory Polymer Reinforced by Single-Ply Weave Fabric
Shape memory epoxy polymer reinforced by single-ply weave fabric (SMEP-W) possesses high specific stiffness, good foldability, and satisfactory shape...
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The Genetic Algorithm Approach to Protein Structure Prediction
Predicting the three-dimensional structure of proteins from their linear sequence is one of the major challenges in modern biology. It is widely...
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Almond (Prunus dulcis) varieties classification with genetic designed lightweight CNN architecture
Almond (Prunus dulcis) is a nutritious food with a rich content. In addition to consuming as food, it is also used for various purposes in sectors...
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Computational peptide discovery with a genetic programming approach
The development of peptides for therapeutic targets or biomarkers for disease diagnosis is a challenging task in protein engineering. Current...
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Genetic Algorithm Optimization for Obtaining Accurate Molecular Weight Distributions from Sedimentation Velocity Experiments
Sedimentation experiments can provide a large amount of information about the composition of a sample, and the properties of each component...
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Applications of Evolutionary Computation in Drug Design
Evolutionary algorithms have been widely adopted for solving many of the complex tasks involved in drug design. Here, applications to two different...
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Development of scoring-assisted generative exploration (SAGE) and its application to dual inhibitor design for acetylcholinesterase and monoamine oxidase B
AbstractDe novo molecular design is the process of searching chemical space for drug-like molecules with desired properties, and deep learning has...
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Theoretical Approaches for Electron Transport Through Magnetic Molecules
Compared to conventional silicon-based electronic systems, molecular devices based on spin properties open up a much wider range of possibilities....
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An Industrial Data-Based Model to Reduce Octane Number Loss of Refined Gasoline for S Zorb Process
AbstractS Zorb process is one of the main technologies for deep desulfurization of gasoline from fluid catalytic cracking (FCC) process, which by the...
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A new active learning approach for global optimization of atomic clusters
In catalysis, an accurate structural elucidation of molecules, atomic clusters, nanoparticles and solid surfaces is required to understand chemical...
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Prediction of Crystal Structures Using Evolutionary Algorithms and Related Techniques
Methods, evolutionary and systematic search approaches, and applications of crystal structure prediction of closest-packed and framework materials...