Accurate ab Initio Spin Densities (Q36026581)

11 August 2017

Accurate ab Initio Spin Densities (English)

1 reference

11 August 2017

Katharina Boguslawski

object named as

Katharina Boguslawski

0 references

Markus Reiher

0 references

1 reference

PubMed publication ID

11 August 2017

Konrad H Marti

1 reference

11 August 2017

26 April 2012

1 reference

Journal of Chemical Theory and Computation

11 August 2017

1 reference

11 August 2017

1 reference

11 August 2017

1 reference

11 August 2017

1970-1982

1 reference

Challenges for density functional theory.

11 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3373140

New electron correlation theories for transition metal chemistry

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3373140

The Density Matrix Renormalization Group in Quantum Chemistry

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3373140

Theoretical methods of potential use for studies of inorganic reaction mechanisms

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3373140

Oxidative dehydrogenation of hydrocarbons by V3O7(+) compared to other vanadium oxide species

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3373140

Construction of CASCI-type wave functions for very large active spaces

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3373140

Electronic structure and circular dichroism of tris(bipyridyl) metal complexes within density functional theory

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3373140

Ab initio study of hydrogen adsorption in MOF-5.

23 September 2018

1 reference

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Density functional study of proline-catalyzed intramolecular Baylis-Hillman reactions.

23 September 2018

1 reference

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

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3373140

Insights into current limitations of density functional theory.

23 September 2018

1 reference

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Ground state fidelity from tensor network representations

23 September 2018

1 reference

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Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters

23 September 2018

1 reference

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DFT calculations on the spin-crossover complex Fe(salen)(NO): a quest for the best functional

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3373140

Targeted excited state algorithms

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3373140

Decomposition of density matrix renormalization group states into a Slater determinant basis

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3373140

The cis-[RuII(bpy)2(H2O)2]2+ Water-Oxidation Catalyst Revisited

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3373140

Accurate Spin-State Energies for Iron Complexes

21 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3373140

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

5 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3373140

Electronic Structure of Oxidized Complexes Derived fromcis-[RuII(bpy)2(H2O)2]2+and Its Photoisomerization Mechanism

5 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3373140

5 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3373140

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

5 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3373140

Not Innocent: Verdict from Ab Initio Multiconfigurational Second-Order Perturbation Theory on the Electronic Structure of Chloroiron Corrole

5 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3373140

Spin states in polynuclear clusters: The [Fe2O2] core of the methane monooxygenase active site

5 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3373140

Comparison of density functionals for differences between the high- (T2g5) and low- (A1g1) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe(L)(‘NHS4’)]

5 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3373140

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

5 December 2018

1 reference

12 December 2020

Real-space quantum renormalization groups

1 reference

12 December 2020

The nature of the bonding in transition-metal compounds

1 reference

12 December 2020

Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn

1 reference

12 December 2020

Density matrix formulation for quantum renormalization groups

1 reference

12 December 2020

Peculiarities of the Electronic Structure of Cytochrome P450 Compound I: CASPT2 and DFT Modeling

1 reference

12 December 2020

Fractional spins and static correlation error in density functional theory

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

On the definition of local spin in relativistic and nonrelativistic quantum chemistry

1 reference

12 December 2020

Aluminum-nitrogen rings and cages with organic handles: a theoretical study

1 reference

12 December 2020

Assessment of the exchange-correlation functionals for the physical description of spin transition phenomena by density functional theory methods: all the same?

1 reference

12 December 2020

A Theoretical Challenge: Transition-Metal Compounds

1 reference

COCI

https://opencitations.net/index/coci/api/v1/citations/10.2533/CHIMIA.2009.140

8 July 2023

Identifiers

DOI

10.1021/CT300211J

1 reference

release_vwd3epe2frcdrgo5rwhvasiiwa

11 August 2017

1 reference

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/vwd3epe2frcdrgo5rwhvasiiwa

24 November 2022

mapped directly with Wikidata item

PMC publication ID

3373140

1 reference

PMC publication ID

3373140

11 August 2017

PubMed publication ID

22707921

1 reference

PMC publication ID

3373140