(Q37146921)

18 August 2017

Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics (English)

1 reference

18 August 2017

Ying Zhang

1

1 reference

18 August 2017

Xin Xu

series ordinal

2

1 reference

18 August 2017

William A Goddard

series ordinal

3

1 reference

18 August 2017

language of work or name

English

0 references

publication date

10 March 2009

1 reference

Proceedings of the National Academy of Sciences of the United States of America

18 August 2017

1 reference

18 August 2017

106

1 reference

18 August 2017

13

1 reference

18 August 2017

4963-4968

1 reference

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

18 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2664054

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2664054

Semiempirical hybrid density functional with perturbative second-order correlation

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2664054

Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2664054

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=2664054

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=2664054

Density-functional exchange-energy approximation with correct asymptotic behavior

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2664054

Performance of spin-component-scaled Møller-Plesset theory (SCS-MP2) for potential energy curves of noncovalent interactions

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2664054

The X1 method for accurate and efficient prediction of heats of formation

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2664054

Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2664054

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

3 September 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0901093106

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0901093106

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/10.1073%2FPNAS.0901093106

Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0901093106

A new mixing of Hartree–Fock and local density‐functional theories

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0901093106

Rationale for mixing exact exchange with density functional approximations

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0901093106

Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0901093106

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0901093106

Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects

21 January 2018

1 reference

12 December 2020

Self-interaction-free exchange-correlation functional for thermochemistry and kinetics

1 reference

12 December 2020

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

1 reference

12 December 2020

High-level correlated approach to the jellium surface energy, without uniform-gas input

1 reference

12 December 2020

Correlation-energy functional and its high-density limit obtained from a coupling-constant perturbation expansion

1 reference

12 December 2020

Identifiers

DOI

10.1073/PNAS.0901093106

1 reference

18 August 2017

0 references

1 reference

18 August 2017

PubMed publication ID

19276116

1 reference