(Q38813176)

6 September 2017

Computing organic stereoselectivity - from concepts to quantitative calculations and predictions (English)

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6 September 2017

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3

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6 September 2017

Qian Peng

1

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Fernanda Duarte

object named as

Fernanda Duarte

series ordinal

2

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publication date

12 September 2016

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6 September 2017

Chemical Society Reviews

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6 September 2017

45

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6 September 2017

22

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6 September 2017

6093-6107

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Computational organic chemistry: bridging theory and experiment in establishing the mechanisms of chemical reactions

6 September 2017

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Studies on Diene-addition Reactions. II.1The Reaction of 6,6-Pentamethylenefulvene with Maleic Anhydride

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Dynamic behavior of rearranging carbocations - implications for terpene biosynthesis

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

The Study of Reactive Intermediates in Condensed Phases.

21 January 2018

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https://api.crossref.org/works/10.1039%2FC6CS00573J

Do the terms "% ee" and "% de" make sense as expressions of stereoisomer composition or stereoselectivity?

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Prediction of Stereochemistry using Q2MM.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Theory and Modeling of Asymmetric Catalytic Reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Quantum mechanical predictions of the stereoselectivities of proline-catalyzed asymmetric intermolecular aldol reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Dispersion-correcting potentials can significantly improve the bond dissociation enthalpies and noncovalent binding energies predicted by density-functional theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Proline-Catalyzed Direct Asymmetric Aldol Reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

The advent and development of organocatalysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Computational investigations of the stereoselectivities of proline-related catalysts for aldol reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Attractive noncovalent interactions in asymmetric catalysis: links between enzymes and small molecule catalysts

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Enantioselective Mannich-type reaction catalyzed by a chiral Brønsted acid

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Chiral Brønsted acid-catalyzed direct Mannich reactions via electrophilic activation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

A Practical Guide for Predicting the Stereochemistry of Bifunctional Phosphoric Acid Catalyzed Reactions of Imines.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Phosphoric acid catalyzed enantioselective transfer hydrogenation of imines: a density functional theory study of reaction mechanism and the origins of enantioselectivity

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Hydrogen bonding and pi-stacking: how reliable are force fields? A critical evaluation of force field descriptions of nonbonded interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Computational prediction of small-molecule catalysts

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Enantioselective desymmetrization of prochiral cyclohexanones by organocatalytic intramolecular Michael additions to α,β-unsaturated esters

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Computational ligand design in enantio- and diastereoselective ynamide [5+2] cycloisomerization.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Aromatic interactions as control elements in stereoselective organic reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Transition-state charge stabilization through multiple non-covalent interactions in the guanidinium-catalyzed enantioselective Claisen rearrangement

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Origins of stereoselectivity in intramolecular aldol reactions catalyzed by cinchona amines.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

C-H···O non-classical hydrogen bonding in the stereomechanics of organic transformations: theory and recognition

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

NCIPLOT: a program for plotting non-covalent interaction regions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Development of a True Transition State Force Field from Quantum Mechanical Calculations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Development of a Q2MM Force Field for the Asymmetric Rhodium Catalyzed Hydrogenation of Enamides

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Current Status of Transition-State Theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CS00573J

21 January 2018

Identifiers

DOI

10.1039/C6CS00573J

1 reference

6 September 2017

1 reference

PubMed ID

27722685