(Q33729135)

29 July 2017

title

Probing substituent effects in aryl-aryl interactions using stereoselective Diels-Alder cycloadditions (English)

1 reference

29 July 2017

1 reference

1 reference

1

Steven E Wheeler

1 reference

29 July 2017

5

K N Houk

1 reference

29 July 2017

4

Timothy M Swager

1 reference

29 July 2017

Anne J McNeil

2

1 reference

29 July 2017

Peter Müller

series ordinal

3

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29 July 2017

language of work or name

English

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publication date

1 March 2010

1 reference

Journal of the American Chemical Society

29 July 2017

published in

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29 July 2017

volume

132

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29 July 2017

issue

10

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29 July 2017

page(s)

3304-3311

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Through-Space Effects of Substituents Dominate Molecular Electrostatic Potentials of Substituted Arenes

29 July 2017

cites work

1 reference

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Origin of Substituent Effects in Edge-to-Face Aryl-Aryl Interactions

21 June 2018

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Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermoche

21 June 2018

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Substituent effects in the benzene dimer are due to direct interactions of the substituents with the unsubstituted benzene

21 June 2018

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Substituent effects in parallel-displaced pi-pi interactions.

21 June 2018

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Kemp elimination catalysts by computational enzyme design

21 June 2018

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Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability

21 June 2018

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Density-functional, density-functional tight-binding, and wave function calculations on biomolecular systems.

21 June 2018

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Substituent effects on aromatic stacking interactions

21 June 2018

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Enthalpy (DeltaH) and entropy (DeltaS) for pi-stacking interactions in near-sandwich configurations: relative importance of electrostatic, dispersive, and charge-transfer effects

21 June 2018

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Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules

21 June 2018

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Chemical double-mutant cycles: dissecting non-covalent interactions

21 June 2018

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Substituent effects in C6F6-C6H5X stacking interactions

21 June 2018

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High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers

21 June 2018

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The effect of multiple substituents on sandwich and T-shaped pi-pi interactions

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Electrostatic control of aromatic stacking interactions

21 June 2018

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Dispersion corrections to density functionals for water aromatic interactions

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Accurate description of van der Waals complexes by density functional theory including empirical corrections

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Anti-DNA antibodies: aspects of structure and pathogenicity

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Interactions with aromatic rings in chemical and biological recognition

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Aromatic interactions in model systems

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Estimates of the ab initio limit for pi-pi interactions: the benzene dimer

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Unexpected substituent effects in offset pi-pi stacked interactions in water

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Crystal structure of an antigen-binding fragment bound to single-stranded DNA

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Beyond the hydrophobic effect: attractions involving heteroaromatic rings in aqueous solution.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Solvent-dependent stabilization of the E configuration of propargylic secondary amides

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Anti-DNA autoantibodies and systemic lupus erythematosus

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Aromatic-aromatic interaction: a mechanism of protein structure stabilization

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Substituent effects in sandwich configurations of multiply substituted benzene dimers are not solely governed by electrostatic control.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Analyte-triggered gelation: initiating self-assembly via oxidation-induced planarization

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

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

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Modeling pi-pi interactions with the effective fragment potential method: the benzene dimer and substituents.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Through-space interactions between parallel-offset arenes at the van der Waals distance: 1,8-diarylbiphenylene syntheses, structure and QM computations.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Efficient density-functional theory integrations by locally augmented radial grids.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Understanding of assembly phenomena by aromatic-aromatic interactions: benzene dimer and the substituted systems

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Pi-pi stacking assisted binding of aromatic amino acids by copper(II)-aromatic diimine complexes. Effects of ring substituents on ternary complex stability.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared withab initioquantum mechanics calculations

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Many-body effects of dispersion interaction.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Through-space conjugated polymers based on cyclophanes.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

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

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

How well can new-generation density functional methods describe stacking interactions in biological systems?

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

The strength of parallel-displaced arene-arene interactions in chloroform

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Substituent effects on the edge-to-face aromatic interactions

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

New Rebek imide-type receptors for adenine featuring acetylene-linked pi-stacking platforms.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Substituent effects in pi-pi interactions: sandwich and T-shaped configurations.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Through-space interactions between face-to-face, center-to-edge oriented arenes: importance of polar-pi effects.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

Density Functionals with Broad Applicability in Chemistry

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

An Efficienta PosterioriTreatment for Dispersion Interaction in Density-Functional-Based Tight Binding

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838923

(1)H NMR investigation of solvent effects in aromatic stacking interactions

10 December 2018

1 reference

12 December 2020

Noncovalent Interactions: A Challenge for Experiment and Theory

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12 December 2020

Model systems for flavoenzyme activity: interplay of hydrogen bonding and aromatic stacking in cofactor redox modulation

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12 December 2020

A threshold for charge transfer in aromatic interactions? A quantitative study of pi-stacking interactions

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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

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12 December 2020

Conjugated polymers in an arene sandwich

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12 December 2020

Avoiding singularity problems associated with meta-GGA (generalized gradient approximation) exchange and correlation functionals containing the kinetic energy density

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12 December 2020

Do special noncovalent pi-pi stacking interactions really exist?

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12 December 2020

Stacking interactions

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12 December 2020

Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes

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12 December 2020

Desolvation and substituent effects in edge-to-face aromatic interactions

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12 December 2020

Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules

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12 December 2020

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

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Weakly Bonded Complexes of Aliphatic and Aromatic Carbon Compounds Described with Dispersion Corrected Density Functional Theory

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12 December 2020

Identifiers

DOI

10.1021/JA903653J

1 reference

29 July 2017

1 reference

29 July 2017

1 reference