(Q58680647)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22612077%20AND%20SRC:MED&resulttype=core&format=json

2 February 2020

title

Spin densities from subsystem density-functional theory: assessment and application to a photosynthetic reaction center complex model (English)

1 reference

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2 February 2020

1 reference

3

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2 February 2020

author name string

Alisa Solovyeva

series ordinal

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22612077%20AND%20SRC:MED&resulttype=core&format=json

2 February 2020

Michele Pavanello

series ordinal

2

1 reference

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2 February 2020

language of work or name

English

0 references

publication date

1 May 2012

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22612077%20AND%20SRC:MED&resulttype=core&format=json

Journal of Chemical Physics

2 February 2020

published in

1 reference

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2 February 2020

volume

136

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2 February 2020

issue

19

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2 February 2020

page(s)

194104

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Can DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl Complexes

2 February 2020

cites work

1 reference

Theoretical investigation of the electronic asymmetry of the special pair cation radical in the photosynthetic type-II reaction center.

21 January 2018

1 reference

Acetyl group orientation modulates the electronic ground-state asymmetry of the special pair in purple bacterial reaction centers.

21 January 2018

1 reference

Excited-state electronic asymmetry of the special pair in photosynthetic reaction center mutants: absorption and Stark spectroscopy

21 January 2018

1 reference

The electronic structure of the primary electron donor of reaction centers of purple bacteria at atomic resolution as observed by photo-CIDNP 13C NMR.

21 January 2018

1 reference

EPR, ENDOR, and special TRIPLE measurements of P(*+) in wild type and modified reaction centers from Rb. sphaeroides

21 January 2018

1 reference

Insights into current limitations of density functional theory.

21 January 2018

1 reference

An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151

21 January 2018

1 reference

Photophysical Properties of Natural Light-Harvesting Complexes Studied by Subsystem Density Functional Theory

21 January 2018

1 reference

A subsystem density-functional theory approach for the quantum chemical treatment of proteins

21 January 2018

1 reference

First-principles calculation of electronic spectra of light-harvesting complex II.

21 January 2018

1 reference

Exact nonadditive kinetic potentials for embedded density functional theory

21 January 2018

1 reference

Molecular binding energies from partition density functional theory.

21 January 2018

1 reference

Subsystem-based theoretical spectroscopy of biomolecules and biomolecular assemblies

21 January 2018

1 reference

Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory

21 January 2018

1 reference

The merits of the frozen-density embedding scheme to model solvatochromic shifts

21 January 2018

1 reference

Modelling charge transfer reactions with the frozen density embedding formalism.

21 January 2018

1 reference

Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory

21 January 2018

1 reference

Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds

21 January 2018

1 reference

Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding.

21 January 2018

1 reference

Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

21 January 2018

1 reference

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

21 January 2018

1 reference

A flexible implementation of frozen-density embedding for use in multilevel simulations

21 January 2018

1 reference

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

21 January 2018

1 reference

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

CASSCF/CAS-PT2 study of hole transfer in stacked DNA nucleobases.

21 January 2018

1 reference

A new all-round density functional based on spin states and S[sub N]2 barriers

21 January 2018

1 reference

Bonded-atom fragments for describing molecular charge densities

21 January 2018

1 reference

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

21 January 2018

1 reference

Modeling electrostatic effects in proteins

21 January 2018

1 reference

Rates of primary electron transfer in photosynthetic reaction centres and their mechanistic implications

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.4709771

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22612077%20AND%20SRC:MED&resulttype=core&format=json

2 February 2020

1 reference