(Q57905344)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21322481%20AND%20SRC:MED&resulttype=core&format=json

22 January 2020

title

An enquiry into theoretical bioinorganic chemistry: how heuristic is the character of present-day quantum chemical methods? (English)

1 reference

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22 January 2020

1

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22 January 2020

Markus Reiher

series ordinal

3

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21322481%20AND%20SRC:MED&resulttype=core&format=json

22 January 2020

author name string

Martin T Stiebritz

series ordinal

2

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22 January 2020

publication date

1 January 2011

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22 January 2020

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21322481%20AND%20SRC:MED&resulttype=core&format=json

22 January 2020

volume

148

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22 January 2020

page(s)

119-35; discussion 207-28

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Manganese Cluster in Photosynthesis: Where Plants Oxidize Water to Dioxygen

22 January 2020

cites work

1 reference

Water-splitting chemistry of photosystem II.

21 January 2018

1 reference

Hydrogenases: hydrogen-activating enzymes

21 January 2018

1 reference

Occurrence, classification, and biological function of hydrogenases: an overview.

21 January 2018

1 reference

Theoretical methods of potential use for studies of inorganic reaction mechanisms

21 January 2018

1 reference

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

21 January 2018

1 reference

Density functional theory for transition metals and transition metal chemistry

21 January 2018

1 reference

Molecular Electronic-Structure Theory

21 January 2018

1 reference

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

21 January 2018

1 reference

High-performance ab initio density matrix renormalization group method: applicability to large-scale multireference problems for metal compounds.

21 January 2018

1 reference

Theoretical Models on the Cu2O2Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues

21 January 2018

1 reference

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

21 January 2018

1 reference

Nitrogenase MoFe-protein at 1.16 A resolution: a central ligand in the FeMo-cofactor

21 January 2018

1 reference

QM/MM methods for biomolecular systems

21 January 2018

1 reference

Comparative analysis of local spin definitions

21 January 2018

1 reference

Spin–Spin interactions in polynuclear transition-metal complexes

21 January 2018

1 reference

Restrained optimization of broken-symmetry determinants

21 January 2018

1 reference

Recent Structural Work on the Oxygen Transport Protein Hemocyanin

21 January 2018

1 reference

Density functional theory of biologically relevant metal centers

21 January 2018

1 reference

Quantum chemical studies of redox-active enzymes

21 January 2018

1 reference

Quantum chemical studies of molecules incorporating a Cu2O22+ core

21 January 2018

1 reference

Accurate magnetic exchange couplings in transition-metal complexes from constrained density-functional theory.

21 January 2018

1 reference

Structure and spectroscopy of copper-dioxygen complexes.

21 January 2018

1 reference

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

21 January 2018

1 reference

Monoiron hydrogenase catalysis: hydrogen activation with the formation of a dihydrogen, Fe-H(delta-)...H(delta+)-O, bond and methenyl-H4MPT+ triggered hydride transfer

21 January 2018

1 reference

De novo computational design of retro-aldol enzymes

21 January 2018

1 reference

Kemp elimination catalysts by computational enzyme design

21 January 2018

1 reference

A combined kinetic-quantum mechanical model for assessment of catalytic cycles: application to cross-coupling and Heck reactions.

21 January 2018

1 reference

Electronic structure calculations on workstation computers: The program system turbomole

21 January 2018

1 reference

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

21 January 2018

1 reference

Quantum chemical calculation of vibrational spectra of large molecules?Raman and IR spectra for Buckminsterfullerene

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1039/C004195E

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21322481%20AND%20SRC:MED&resulttype=core&format=json

22 January 2020

1 reference