Journal ArticleDOI
Reactivity descriptors in acid catalysis: acid strength, proton affinity and host–guest interactions
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TLDR
The relevant descriptors of reactivity in terms of the properties of acids and molecules that determine their ability to donate and accept protons and to reorganize their respective charges to optimize their interactions at bound states are described.About:
This article is published in Chemical Communications.The article was published on 2020-07-07. It has received 17 citations till now. The article focuses on the topics: Protonation & Deprotonation.read more
Citations
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Recent Advances in Catalytic Confinement Effect within Micro/Meso-Porous Crystalline Materials.
Jingjing Dai,Hongbo Zhang +1 more
TL;DR: In this paper, a systematic discussion and fundamental understanding is provided concerning the concept of confinement effect, highlighting the impact of confinement effects on diffusion, adsorption/desorption, and catalytic reaction in typical micro/meso-porous crystalline materials, including zeolites, carbon nanotubes, and metal-organic frameworks.
Journal ArticleDOI
What Is Being Measured with P-Bearing NMR Probe Molecules Adsorbed on Zeolites?
TL;DR: In this article, it is shown that a judicious control of TMPO loading combined with two-dimensional 1H-31P HETCOR solid-state NMR, DFT, and ab initio molecular dynamics (AIMD)-based computational modeling provides an unprecedented atomistic description of the host-guest and guest-guerguest interactions of tMPO molecules confined within HZSM-5 molecular-sized voids.
Journal ArticleDOI
Inhibition of Mitochondrial ATP Synthesis and Regulation of Oxidative Stress Based on {SbW 8 O 30 } Determined by Single-Cell Proteomics Analysis.
TL;DR: The 10-nuclear heteroatom cluster modified SbW 8 O 30 was successfully synthesized and exhibited inhibitory activity (IC 50 = 0.43843) based on proteomics analysis as mentioned in this paper.
Journal ArticleDOI
Catalytic improvement of biomass conversion: Effect of adding mesoporosity on MOR zeolite for esterification with oleic acid
Glaucio José Gomes,Glaucio José Gomes,Michelle Budke Costa,Paulo Rodrigo Stival Bittencourt,María Fernanda Zalazar,Pedro Augusto Arroyo +5 more
TL;DR: In this article, the effect of desilication of MOR zeolite (H-MOR-D) on the esterification of oleic acid as a model reaction for biomass conversion was investigated.
Journal Article
Consequences of Acid Strength and Diffusional Constraints for Alkane Isomerization and β-Scission Turnover Rates and Selectivities on Bifunctional Metal-Acid Catalysts
TL;DR: In this paper, the role of acid strength on isomerization and β-scission of linear and branched alkanes has been investigated, showing that strong acids lead to higher turnover rates for all reactants because of their more stable conjugate anions at ion-pair transition states.
References
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Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
Ab initio molecular dynamics for liquid metals.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.
Journal ArticleDOI
Hard and soft acids and bases
TL;DR: In this paper, the rate data for the generalized nucleophilic displacement reaction were reviewed, and the authors presented a method to estimate the rate of the generalized displacement reaction in terms of the number of nucleophiles.
Journal ArticleDOI
Absolute hardness: companion parameter to absolute electronegativity
Robert G. Parr,Ralph G. Pearson +1 more
TL;DR: In this paper, a property called absolute hardness eta is defined for neutral and charged species, atomic and molecular, for both hard and soft acids and bases, by making use of the hypothesis that extra stability attends bonding of A to B when the ionization potentials of A and B in the molecule are the same.
Book
Introduction to Electrodynamics
TL;DR: The fourth edition of the Electrodynamics textbook as discussed by the authors provides a rigorous, yet clear and accessible treatment of the fundamentals of electromagnetic theory and offers a sound platform for explorations of related applications (AC circuits, antennas, transmission lines, plasmas, optics and more).