(Q58830262)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:15968698%20AND%20SRC:MED&resulttype=core&format=json

13 January 2020

title

Assessment of density functionals for the high-spin/low-spin energy difference in the low-spin iron(II) tris(2,2'-bipyridine) complex (English)

1 reference

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13 January 2020

author

Latévi Max Lawson Daku

1

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13 January 2020

Alfredo Vargas

2

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13 January 2020

author name string

Andreas Hauser

3

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13 January 2020

Antony Fouqueau

4

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13 January 2020

Mark Earl Casida

5

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13 January 2020

publication date

1 July 2005

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13 January 2020

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13 January 2020

volume

6

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13 January 2020

issue

7

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13 January 2020

page(s)

1393-1410

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Reparameterization of hybrid functionals based on energy differences of states of different multiplicity

13 January 2020

cites work

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200400584

Structural, Magnetic, and Photomagnetic Studies of a Mononuclear Iron(II) Derivative Exhibiting an Exceptionally Abrupt Spin Transition. Light-Induced Thermal Hysteresis Phenomenon

21 January 2018

1 reference

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7 January 2021

Synthesis, crystal structure, EXAFS, and magnetic properties of catena [mu-tris(1,2-bis(tetrazol-1-yl)propane-N1,N1')iron(II)] bis(perchlorate). First crystal structure of an iron(II) spin-crossover chain compound

1 reference

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7 January 2021

Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200400584

7 January 2021

Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200400584

7 January 2021

Inhomogeneous Electron Gas

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200400584

7 January 2021

Self-Consistent Equations Including Exchange and Correlation Effects

1 reference

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7 January 2021

Nonlocality of the density functional for exchange and correlation: Physical origins and chemical consequences

1 reference

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7 January 2021

Distributions and averages of electron density parameters: Explaining the effects of gradient corrections

1 reference

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7 January 2021

Why semilocal functionals work: Accuracy of the on-top pair density and importance of system averaging

1 reference

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7 January 2021

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

1 reference

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7 January 2021

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

1 reference

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7 January 2021

Rationale for mixing exact exchange with density functional approximations

1 reference

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7 January 2021

The adiabatic connection method: a non-empirical hybrid

1 reference

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7 January 2021

Free energy of spin-crossover complexes calculated with density functional methods

1 reference

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7 January 2021

Density-functional exchange-energy approximation with correct asymptotic behavior

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200400584

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200400584

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200400584

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200400584

7 January 2021

Generalized gradient approximation for the exchange-correlation hole of a many-electron system

1 reference

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7 January 2021

Erratum: Generalized gradient approximation for the exchange-correlation hole of a many-electron system [Phys. Rev. B54, 16 533 (1996)]

1 reference

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7 January 2021

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200400584

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200400584

7 January 2021

Assertion and validation of the performance of the B3LYP⋆ functional for the first transition metal row and the G2 test set

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200400584

7 January 2021

Theoretical Study of the Fe(phen)2(NCS)2Spin-Crossover Complex with Reparametrized Density Functionals

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200400584

7 January 2021

Generalized Gradient Approximation Made Simple

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200400584

7 January 2021

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200400584

7 January 2021

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200400584

7 January 2021

A spectroscopy oriented configuration interaction procedure

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200400584

7 January 2021

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200400584

7 January 2021

Molden: a pre- and post-processing program for molecular and electronic structures.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200400584

7 January 2021

Seeing molecular orbitals

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200400584

7 January 2021

Tomographic imaging of molecular orbitals.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200400584

7 January 2021

Spin forbidden chemical reactions of transition metal compounds. New ideas and new computational challenges

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200400584

7 January 2021

Identifiers

DOI

10.1002/CPHC.200400584

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:15968698%20AND%20SRC:MED&resulttype=core&format=json

13 January 2020

1 reference