How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?-Reference-Cited by-同舟云学术

How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?

Published:2017-10-13 Issue:11 Volume:13 Page:5291-5316
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Aoto Yuri A.¹,de Lima Batista Ana Paula²^ORCID,Köhn Andreas¹,de Oliveira-Filho Antonio G. S.³^ORCID

Affiliation:

1. Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany

2. Departamento de Química Fundamental, Instituto de Química, Universidade de São Paulo, 05508-000 São Paulo, SP, Brazil

3. Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, 14040-901 Ribeirão Preto, SP, Brazil

Funder

Deutsche Forschungsgemeinschaft

Funda??o de Amparo ? Pesquisa do Estado de S?o Paulo

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00688

Reference270 articles.

1. On the role of d electrons in chemisorption and catalysis on transition metal surfaces

2. Computational Perspective on Pd-Catalyzed C–C Cross-Coupling Reaction Mechanisms

3. (N-Heterocyclic Carbene)-Palladate Complexes in Anionic Mizoroki–Heck Coupling Cycles: A Combined Experimental and Computational Study

4. Computational Studies of Synthetically Relevant Homogeneous Organometallic Catalysis Involving Ni, Pd, Ir, and Rh: An Overview of Commonly Employed DFT Methods and Mechanistic Insights

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