Theoretical Investigation of the Electronic Structure of Fe(II) Complexes at Spin-State Transitions (Q41142469)

27 September 2017

Theoretical Investigation of the Electronic Structure of Fe(II) Complexes at Spin-State Transitions (English)

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27 September 2017

1

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7 June 2020

György Vankó

series ordinal

2

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7 June 2020

Coen de Graaf

series ordinal

3

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7 June 2020

author name string

Tamás Rozgonyi

series ordinal

4

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7 June 2020

language of work or name

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26 November 2012

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Journal of Chemical Theory and Computation

27 September 2017

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7 June 2020

volume

9

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7 June 2020

issue

1

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7 June 2020

page(s)

509-519

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Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study

7 June 2020

cites work

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27 September 2017

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Guest-host interactions investigated by time-resolved X‑ray spectroscopies and scattering at MHz rates: solvation dynamics and photoinduced spin transition in aqueous Fe(bipy)3(2+).

27 September 2017

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Molecular spin crossover phenomenon: recent achievements and prospects.

27 September 2017

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27 September 2017

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

27 September 2017

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27 September 2017

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What zeroth-order Hamiltonian for CASPT2 adiabatic energetics of Fe(II)N(6) architectures?

27 September 2017

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Comparison of electronic structures and light-induced excited spin state trapping between [Fe(2-picolylamine)(3)](2+) and its iron(III) analogue

17 June 2018

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Theoretical study of thermal spin transition between the singlet state and the quintet state in the [Fe(2-picolylamine)(3)](2+) spin crossover system

19 August 2018

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Photodissociation of Co-C bond in methyl- and ethylcobalamin: an insight from TD-DFT calculations.

19 August 2018

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Binding of CO, NO, and O2 to heme by density functional and multireference ab initio calculations.

19 August 2018

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Light-induced excited-state spin trapping in tetrazole-based spin crossover systems

19 August 2018

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Vibrational spectrum of the spin crossover complex [Fe(phen)(2)(NCS)(2)] studied by IR and Raman spectroscopy, nuclear inelastic scattering and DFT calculations.

19 August 2018

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Structural diversity in iron(II) complexes of 2,6-di(pyrazol-1-yl)pyridine and 2,6-di(3-methylpyrazol-1-yl)pyridine

19 August 2018

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Picosecond X-ray absorption spectroscopy of a photoinduced iron(II) spin crossover reaction in solution.

19 August 2018

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A structural, magnetic and Mössbauer spectroscopic study of an unusual angular Jahn-Teller distortion in a series of high-spin iron(II) complexes

19 August 2018

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NRIS study on the [FeN6] core in photo-induced high-spin state of [Fe(2-pic)3]Cl2.EtOH.

19 August 2018

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An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix.

19 August 2018

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Structural characterization of a photoinduced molecular switch

19 August 2018

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Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

19 August 2018

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Accurate Spin-State Energies for Iron Complexes

2 December 2018

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RASPT2/RASSCF vs Range-Separated/Hybrid DFT Methods: Assessing the Excited States of a Ru(II)bipyridyl Complex

2 December 2018

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Accurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory

2 December 2018

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Importance of the Basis Set for the Spin-State Energetics of Iron Complexes

2 December 2018

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The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

2 December 2018

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A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry

2 December 2018

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

2 December 2018

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12 December 2020

Relative energy of the high-(5T2g) and low-(1A1g) spin states of [Fe(H2O)6]2+, [Fe(NH3)6]2+, and [Fe(bpy)3]2+: CASPT2 versus density functional theory

1 reference

12 December 2020

Vibrational coherences and relaxation in the high-spin state of aqueous [Fe(II)(bpy)3]2+

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12 December 2020

Light-induced excited spin state trapping: ab initio study of the physics at the molecular level

1 reference

12 December 2020

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

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12 December 2020

Probing the 3d spin momentum with X-ray emission spectroscopy: the case of molecular-spin transitions

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12 December 2020

Performance of CASPT2 and DFT for Relative Spin-State Energetics of Heme Models

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12 December 2020

Multistate CASPT2 study of native iron(III)-dependent catechol dioxygenase and its functional models: electronic structure and ligand-to-metal charge-transfer excitation

1 reference

12 December 2020

Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators

1 reference

12 December 2020

Strong Field Iron(II) Complex Converted by Light into a Long-Lived High-Spin State We are grateful for financial support from the TMR Research Network No. ERB-FMRX-CT98-0199, the Fonds der chemischen Industrie, and the University of Mainz (MWFZ)

1 reference

12 December 2020

Structural phase transition to disorder low-temperature phase in [Fe(ptz)6](BF4)2 spin-crossover compounds

1 reference

12 December 2020

Ground- and excited-state electronic structure of an iron-containing molecular spin photoswitch

1 reference

12 December 2020

Computational study of iron(II) systems containing ligands with nitrogen heterocyclic groups

1 reference

12 December 2020

Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids

1 reference

12 December 2020

New Relativistic ANO Basis Sets for Transition Metal Atoms

1 reference

12 December 2020

Successive Dynamical Steps of Photoinduced Switching of a Molecular Fe(III) Spin-Crossover Material by Time-Resolved X-Ray Diffraction

1 reference

12 December 2020

Picosecond and femtosecond X-ray absorption spectroscopy of molecular systems

1 reference

12 December 2020

Femtosecond time-resolved optical and Raman spectroscopy of photoinduced spin crossover: temporal resolution of low-to-high spin optical switching

1 reference

12 December 2020

Electronic structure of selected FeNO7 complexes in heme and non-heme architectures: a density functional and multireference ab initio study

1 reference

12 December 2020

Structural Determination of a Short-Lived Excited Iron(II) Complex by Picosecond X-Ray Absorption Spectroscopy

1 reference

12 December 2020

Picosecond Time-Resolved X-Ray Emission Spectroscopy: Ultrafast Spin-State Determination in an Iron Complex

1 reference

12 December 2020

Energetics of [Fe(NCH)6]2+via CASPT2 calculations: A spin-crossover perspective

1 reference

12 December 2020

Model of ultrafast intersystem crossing in photoexcited transition-metal organic compounds

1 reference

12 December 2020

Study of thermal spin crossover in [Fe(II)(isoxazole)(6)](BF(4))(2) with Mössbauer spectroscopy

1 reference

12 December 2020

Meta-generalized gradient approximation: explanation of a realistic nonempirical density functional

1 reference

12 December 2020

Density-Functional Theory Investigation of the Geometric, Energetic, and Optical Properties of the Cobalt(II)tris(2,2‘-bipyridine) Complex in the High-Spin and the Jahn−Teller Active Low-Spin States

1 reference

12 December 2020

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Studies on Mononuclear First-Row Transition-Metal Systems

1 reference

12 December 2020

Accurate computed enthalpies of spin crossover in iron and cobalt complexes

1 reference

12 December 2020

Sub-picosecond time resolved infrared spectroscopy of high-spin state formation in Fe(ii) spin crossover complexes

1 reference

12 December 2020

Assessment of Density Functionals for the High-Spin/Low-Spin Energy Difference in the Low-Spin Iron(II) Tris(2,2′-bipyridine) Complex

1 reference

12 December 2020

Cooperativity in the Iron(II) Spin-Crossover Compound [Fe(ptz)(6)](PF(6))(2) under the Influence of External Pressure (ptz = 1-n-Propyltetrazole)

1 reference

12 December 2020

Study of the Light-Induced Spin Crossover Process of the [FeII(bpy)3]2+Complex

1 reference

12 December 2020

Identifiers

DOI

10.1021/CT300932N

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25821416%20AND%20SRC:MED&resulttype=core&format=json

7 June 2020

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7 June 2020

PubMed publication ID

25821416

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