(Q43092978)

13 November 2017

A hierarchy of homodesmotic reactions for thermochemistry (English)

1 reference

13 November 2017

Steven E Wheeler

1

0 references

Kendall Houk

series ordinal

2

object named as

Kendall N Houk

1 reference

13 November 2017

Paul v R Schleyer

3

1 reference

13 November 2017

Wesley D Allen

series ordinal

4

1 reference

13 November 2017

language of work or name

English

0 references

publication date

1 February 2009

1 reference

Journal of the American Chemical Society

13 November 2017

1 reference

13 November 2017

131

1 reference

13 November 2017

7

1 reference

13 November 2017

2547-2560

1 reference

Carbyne forms of carbon: do they exist?

13 November 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

Direct Detection of C4H2 Photochemical Products: Possible Routes to Complex Hydrocarbons in Planetary Atmospheres

25 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

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

25 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

A novel approach in analyzing aromaticity by homo- and isostructural reactions: an ab initio study of fluorobenzenes

25 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

Chemistry. Dangerously seeking linear carbon

25 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

An Alternative Interpretation of the C−H Bond Strengths of Alkanes

25 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

Synthesis and properties of molecular rods. 2. Zig-zag rods

25 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

Polyynes as a model for carbyne: synthesis, physical properties, and nonlinear optical response

25 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

The synthesis of organic and inorganic compounds in evolved stars

25 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

To what extent can aromaticity be defined uniquely?

25 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

Cyclic aromatic systems with hypervalent centers

25 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

Chemistry and antimicrobial activity of caryoynencins analogs

25 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

Enthalpy of formation and anharmonic force field of diacetylene

25 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

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

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

On the convergence of Z-averaged perturbation theory.

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

Stability and thermal rearrangement of (E,E)-1,3-cycloheptadiene and trans-bicyclo[3.2.0]hept-6-ene.

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

Approximate treatment of higher excitations in coupled-cluster theory.

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

Structures and stabilities of diacetylene-expanded polyhedranes by quantum mechanics and molecular mechanics

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

Thermochemistry of disputed soot formation intermediates C4H3 and C4H5.

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

In search of ultrastrong Brønsted neutral organic superacids: a DFT study on some cyclopentadiene derivatives

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

On the lack of conjugation stabilization in polyynes (polyacetylenes).

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

Toward subchemical accuracy in computational thermochemistry: focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

Synthetic and theoretical studies of cyclobuta[1,2:3,4]dicyclopentene. Organocobalt intermediates in the construction of the unsaturated carbon skeleton and their transformation into novel cobaltacyclic complexes by C-C insertion

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

Accurate calculation of aromaticity of benzene and antiaromaticity of cyclobutadiene: new homodesmotic reactions

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

Aromaticity of the Bergman, Myers-Saito, Schmittel, and directly related cyclizations of enediynes

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

Theoretical Study of Additivity of the Deprotonation Energies in Aromatics. I. Disubstituted Benzenes.

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

The ultraviolet photochemistry of phenylacetylene and the enthalpy of formation of 1,3,5-hexatriyne

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

Density Functionals with Broad Applicability in Chemistry

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

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

1 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

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

1 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2711007

[5]Pericyclynes Are Not Homoaromatic

1 December 2018

1 reference

12 December 2020

Cyclobutene-1,2-diones. A Theoretical and Spectroscopic Study

1 reference

12 December 2020

Role of Chelation and Resonance on the Intrinsic Acidity and Basicity of Tropolone

1 reference

12 December 2020

Antiaromaticity in Monocyclic Conjugated Carbon Rings

1 reference

12 December 2020

Molecular Rods. 1. Simple Axial Rods

1 reference

12 December 2020

Heats of formation of [2.2]paracyclophane-1-ene and [2.2]paracyclophane-1,9-diene - an experimental study

1 reference

12 December 2020

HEAT: High accuracy extrapolatedab initiothermochemistry

1 reference

12 December 2020

Coupled-cluster methods including noniterative corrections for quadruple excitations

1 reference

12 December 2020

Sources of error in electronic structure calculations on small chemical systems

1 reference

12 December 2020

New Additivity Schemes for Hydrocarbon Energies

1 reference

12 December 2020

Active Thermochemical Tables: Accurate Enthalpy of Formation of Hydroperoxyl Radical, HO2†

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

Carbon chains and the (5,5) single-walled nanotube: structure and energetics versus length

1 reference

12 December 2020

Thermochemistry of acetonyl and related radicals

1 reference

12 December 2020

Thermochemistry of key soot formation intermediates: C3H3 isomers

1 reference

12 December 2020

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

1 reference

12 December 2020

Basis set convergence of post-CCSD contributions to molecular atomization energies

1 reference

12 December 2020

High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview

1 reference

12 December 2020

Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules

1 reference

12 December 2020

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

1 reference

12 December 2020

Acetylenic Cyclophanes as Fullerene Precursors: Formation of C60 H6 and C60 by Laser Desorption Mass Spectrometry of C60 H6 (CO)12

1 reference

12 December 2020

Glossary of terms used in theoretical organic chemistry

1 reference

20 August 2023

https://opencitations.net/index/coci/api/v1/citations/10.1351/PAC199971101919

Identifiers

DOI

10.1021/JA805843N

1 reference

13 November 2017

1 reference

13 November 2017

PubMed publication ID

19182999

1 reference