Optimizing the Accuracy and Computational Cost in Theoretical Squaramide Catalysis: The Henry Reaction.

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Optimizing the Accuracy and Computational Cost in Theoretical Squaramide Catalysis: The Henry Reaction.

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2017 nî lūn-bûn

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2017年学术文章

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2017年学术文章

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Optimizing the Accuracy and Co ...... Catalysis: The Henry Reaction.

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Optimizing the Accuracy and Co ...... Catalysis: The Henry Reaction.

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Optimizing the Accuracy and Co ...... Catalysis: The Henry Reaction.

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Optimizing the Accuracy and Co ...... Catalysis: The Henry Reaction.

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Optimizing the Accuracy and Co ...... Catalysis: The Henry Reaction.

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Optimizing the Accuracy and Co ...... Catalysis: The Henry Reaction.

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P1476

Optimizing the Accuracy and Co ...... Catalysis: The Henry Reaction.

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P2093

Eugenia Marqués-López

http://www.w3.org/2001/XMLSchema#string

Juan V Alegre-Requena

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Raquel P Herrera

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P2860

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Density-functional thermochemistry. III. The role of exact exchange

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.

Unveiling reliable catalysts for the asymmetric nitroaldol (Henry) reaction.

Chiral squaramide derivatives are excellent hydrogen bond donor catalysts.

Quantitative DFT modeling of the enantiomeric excess for dioxirane-catalyzed epoxidations.

P304

15336-15347

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P31

scholarly article

P356

10.1002/CHEM.201702841

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P407

English

P433

http://www.w3.org/2001/XMLSchema#string

P478

http://www.w3.org/2001/XMLSchema#string

P50

Juan V. Alegre-Requena

Raquel P Herrera

Eugenia Marqués-López

P577

2017-08-02T00:00:00Z

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P698

28768048

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