ReviewFrontiers in chemistry2019
Advances in Sustainable Catalysis: A Computational Perspective.
Review in Frontiers in chemistry, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
12 citing papers in PubMed.
- A diverse and chemically relevant solvation model benchmark set with flexible molecules and conformer ensembles.Chemical science · 2025Article
- Machine learning-assisted amidase-catalytic enantioselectivity prediction and rational design of variants for improving enantioselectivity.Nature communications · 2024Article
- Reactivity of Single-Atom Alloy Nanoparticles: Modeling the Dehydrogenation of Propane.Journal of the American Chemical Society · 2023Article
- Catalytic Reduction of Carbon Dioxide on the (001), (011), and (111) Surfaces of TiC and ZrC: A Computational Study.The journal of physical chemistry. C, Nanomaterials and interfaces · 2022Article
- Article
- Mechanistic insights into the C-H activation of methane mediated by the unsupported and silica-supported VORSC advances · 2021Article
- The Effect of Deuteration on the HMolecules (Basel, Switzerland) · 2020Article
- Composition- and Condition-Dependent Kinetics of Homogeneous Ester Hydrogenation by a Mn-Based Catalyst.The journal of physical chemistry. C, Nanomaterials and interfaces · 2020Article
- Hydride Abstraction as the Rate-Limiting Step of the Irreversible Inhibition of Monoamine Oxidase B by Rasagiline and Selegiline: A Computational Empirical Valence Bond Study.International journal of molecular sciences · 2020Article
- Dynamic vs static behaviour of a supported nanoparticle with reaction-induced catalytic sites in a lattice model.Scientific reports · 2020Article
- Relevance of Hydrogen Bonds for the Histamine H2 Receptor-Ligand Interactions: A Lesson from Deuteration.Biomolecules · 2020Article
- Oligomerization of Silicic Acids in Neutral Aqueous Solution: A First-Principles Investigation.International journal of molecular sciences · 2019Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The enormous challenge of moving our societies to a more sustainable future offers several exciting opportunities for computational chemists. The first principles approach to "catalysis by design" will enable new and much greener chemical routes to produce vital fuels and fine chemicals. This prospective outlines a wide variety of case studies to underscore how the use of theoretical techniques, from QM/MM to unrestricted DFT and periodic boundary conditions, can be applied to biocatalysis and to both homogeneous and heterogenous catalysts of all sizes and morphologies to provide invaluable insights into the reaction mechanisms they catalyze.
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Identifiers
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.