Computational Insights into Endo/Exo Selectivity of the Diels–Alder Reaction in Explicit Solvent at Ab Initio Quantum Mechanical/Molecular Mechanical Level
Journal Article
·
· Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
- State Key Laboratory of Precision Spectroscopy, School of Physics and Materials Science, East China Normal University, Shanghai 200062, China; DOE/OSTI
- College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Shanghai 201620, China
- Department of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, United States
- State Key Laboratory of Precision Spectroscopy, School of Physics and Materials Science, East China Normal University, Shanghai 200062, China; Department of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, United States; NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China; Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan, Shanxi 030006, China
Not provided.
- Research Organization:
- Q-Chem, Inc., Pleasanton, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- SC0011297
- OSTI ID:
- 1611612
- Journal Information:
- Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Journal Name: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry Journal Issue: 24 Vol. 123; ISSN 1520-6106
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
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