Troubles in the Systematic Prediction of Transition Metal Thermochemistry with Contemporary Out-of-the-Box Methods-Reference-Cited by-同舟云学术

Troubles in the Systematic Prediction of Transition Metal Thermochemistry with Contemporary Out-of-the-Box Methods

Published:2016-04-04 Issue:4 Volume:12 Page:1542-1560
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Minenkov Yury¹,Chermak Edrisse¹,Cavallo Luigi¹

Affiliation:

1. King Abdullah University of Science and Technology (KAUST), Physical Science and Engineering Division (PSE), KAUST Catalysis Center (KCC), Thuwal 23955-6900, Saudi Arabia

Funder

King Abdullah University of Science and Technology

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b01163

Reference224 articles.

1. The Computational Road to Better Catalysts

2. In Silico Design of C1- and Cs-Symmetric Fluorenyl-Based Metallocene Catalysts for the Synthesis of High-Molecular-Weight Polymers from Ethylene/Propylene Copolymerization

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4. In Silico Design of Highly Selective Mo-V-Te-Nb-O Mixed Metal Oxide Catalysts for Ammoxidation and Oxidative Dehydrogenation of Propane and Ethane

5. Catalyst Design Based on DFT Calculations: Metal Oxide Catalysts for Gas Phase NO Reduction

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