(Q37356214)

19 August 2017

Accurate reaction enthalpies and sources of error in DFT thermochemistry for aldol, Mannich, and alpha-aminoxylation reactions (English)

1 reference

19 August 2017

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1

Steven E Wheeler

1 reference

19 August 2017

4

K N Houk

1 reference

19 August 2017

Antonio Moran

2

1 reference

PMCID

2748113

19 August 2017

Susan N Pieniazek

series ordinal

3

1 reference

PMCID

2748113

19 August 2017

language of work or name

English

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publication date

1 September 2009

1 reference

Journal of Physical Chemistry A

19 August 2017

1 reference

19 August 2017

113

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19 August 2017

38

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19 August 2017

10376-10384

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Computational prediction of small-molecule catalysts

19 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

The advent and development of organocatalysis

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

Asymmetric aminocatalysis--gold rush in organic chemistry

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

De novo computational design of retro-aldol enzymes

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

Direct asymmetric anti-Mannich-type reactions catalyzed by a designed amino acid

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

In the Golden Age of Organocatalysis

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

Generalized Gradient Approximation Made Simple

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

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

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

A hierarchy of homodesmotic reactions for thermochemistry

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

Sources of error in DFT computations of C-C bond formation thermochemistries: pi-->sigma transformations and error cancellation by DFT methods

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

Insights into current limitations of density functional theory.

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost.

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

Thinking out of the black box: accurate barrier heights of 1,3-dipolar cycloadditions of ozone with acetylene and ethylene

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

How to Compute Isomerization Energies of Organic Molecules with Quantum Chemical Methods

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

Activation energies of pericyclic reactions: performance of DFT, MP2, and CBS-QB3 methods for the prediction of activation barriers and reaction energetics of 1,3-dipolar cycloadditions, and revised activation enthalpies for a standard set of hydroc

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

Computational evidence for the enamine mechanism of intramolecular aldol reactions catalyzed by proline

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

The reaction of cyclopentyne with ethene: concerted vs stepwise mechanism?

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

The direct catalytic asymmetric alpha-aminooxylation reaction: development of stereoselective routes to 1,2-diols and 1,2-amino alcohols and density functional calculations

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

A cornucopia of cycloadducts: theoretical predictions of the mechanisms and products of the reactions of cyclopentadiene with cycloheptatriene

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

Novel Small Organic Molecules for a Highly Enantioselective Direct Aldol Reaction

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

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

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

The origin of stereoselectivity in proline-catalyzed intramolecular aldol reactions

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

Transition states of amine-catalyzed aldol reactions involving enamine intermediates: theoretical studies of mechanism, reactivity, and stereoselectivity

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

Relative Energy Computations with Approximate Density Functional Theory—A Caveat!

3 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

How Accurate Are DFT Treatments of Organic Energies?

3 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

A Density Functional That Accounts for Medium-Range Correlation Energies in Organic Chemistry

3 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

Many Density Functional Theory Approaches Fail To Give Reliable Large Hydrocarbon Isomer Energy Differences

3 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods

3 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2748113

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

3 December 2018

1 reference

12 December 2020

Enantioselective Organocatalysis

1 reference

12 December 2020

Enthalpies of formation from B3LYP calculations

1 reference

12 December 2020

Improved reaction and activation energies of [4+2] cycloadditions, [3,3] sigmatropic rearrangements and electrocyclizations with the spin-component-scaled MP2 method

1 reference

12 December 2020

HEAT: High accuracy extrapolatedab initiothermochemistry

1 reference

12 December 2020

Progressive systematic underestimation of reaction energies by the B3LYP model as the number of C-C bonds increases: why organic chemists should use multiple DFT models for calculations involving polycarbon hydrocarbons

1 reference

12 December 2020

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

1 reference

12 December 2020

Seemingly simple stereoelectronic effects in alkane isomers and the implications for Kohn-Sham density functional theory

1 reference

12 December 2020

Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals

1 reference

12 December 2020

Many-electron self-interaction error in approximate density functionals

1 reference

12 December 2020

Bicyclic proline analogues as organocatalysts for stereoselective aldol reactions: an in silico DFT study

1 reference

12 December 2020

The Concept of Protobranching and Its Many Paradigm Shifting Implications for Energy Evaluations

1 reference

12 December 2020

Localization and delocalization errors in density functional theory and implications for band-gap prediction

1 reference

12 December 2020

Delocalization errors in density functionals and implications for main-group thermochemistry

1 reference

12 December 2020

The role of exchange in systematic DFT errors for some organic reactions

1 reference

12 December 2020

"Mindless" DFT Benchmarking

1 reference

12 December 2020

Improved Description of Stereoelectronic Effects in Hydrocarbons Using Semilocal Density Functional Theory

1 reference

12 December 2020

Identifiers

DOI

10.1021/JP9058565

1 reference

19 August 2017

1 reference

19 August 2017

1 reference

PMCID

2748113