Literature DB >> 11304167

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

H Paulsen1, L Duelund, H Winkler, H Toftlund, A X Trautwein.   

Abstract

Year:  2001        PMID： 11304167     DOI： 10.1021/ic000954q

Source DB:  PubMed          Journal:  Inorg Chem        ISSN： 0020-1669            Impact factor:   5.165


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  11 in total

1.  A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogenase active site.

Authors:  Maurizio Bruschi; Luca De Gioia; Giuseppe Zampella; Markus Reiher; Piercarlo Fantucci; Matthias Stein
Journal:  J Biol Inorg Chem       Date:  2004-09-09       Impact factor: 3.358

2.  Computational approaches to shed light on molecular mechanisms in biological processes.

Authors:  Giorgio Moro; Laura Bonati; Maurizio Bruschi; Ugo Cosentino; Luca De Gioia; Pier Carlo Fantucci; Alessandro Pandini; Elena Papaleo; Demetrio Pitea; Gloria A A Saracino; Giuseppe Zampella
Journal:  Theor Chem Acc       Date:  2007-05-01       Impact factor: 1.702

3.  Theoretical investigation of the ring opening process of verdoheme to biliverdin in the presence of dioxygen.

Authors:  Mahin Gheidi; Nasser Safari; Mansour Zahedi
Journal:  J Mol Model       Date:  2010-02-16       Impact factor: 1.810

4.  Twelve-Nitrogen-Atom Cyclic Structure Stabilized by 3d-Element Atoms: Quantum Chemical Modeling.

Authors:  Oleg V Mikhailov; Denis V Chachkov
Journal:  Int J Mol Sci       Date:  2022-06-12       Impact factor: 6.208

5.  Spectroscopic and quantum chemical studies on low-spin FeIV=O complexes: Fe-O bonding and its contributions to reactivity.

Authors:  Andrea Decker; Jan-Uwe Rohde; Eric J Klinker; Shaun D Wong; Lawrence Que; Edward I Solomon
Journal:  J Am Chem Soc       Date:  2007-12-05       Impact factor: 15.419

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

Authors:  Mátyás Pápai; György Vankó; Coen de Graaf; Tamás Rozgonyi
Journal:  J Chem Theory Comput       Date:  2012-11-26       Impact factor: 6.006

Review 7.  Quantum-Chemical Design of Molecular Structures of Tetra-, Penta- and Hexanuclear Metal Clusters Containing Aluminum and 3d-Element Atoms.

Authors:  Oleg V Mikhailov; Denis V Chachkov
Journal:  Materials (Basel)       Date:  2020-04-15       Impact factor: 3.623

8.  DFT Quantum-Chemical Modeling Molecular Structures of Cobalt Macrocyclic Complexes with Porphyrazine or Its Benzo-Derivatives and Two Oxygen Acido Ligands.

Authors:  Oleg V Mikhailov; Denis V Chachkov
Journal:  Int J Mol Sci       Date:  2020-11-29       Impact factor: 5.923

9.  Co(ii), Ni(ii), Cu(ii) and Cd(ii)-thiocarbonohydrazone complexes: spectroscopic, DFT, thermal, and electrical conductivity studies.

Authors:  R Fouad; Ibrahim A Shaaban; Tarik E Ali; Mohammed A Assiri; S S Shenouda
Journal:  RSC Adv       Date:  2021-11-23       Impact factor: 4.036

10.  M(VI) Oxidation State Stabilization in Iron, Cobalt and Nickel Heteroligand Metal Chelates Containing 3,7,11,15-Tetraazaporphine and Two Axial Oxo Ligands: Quantum-Chemical Simulation.

Authors:  Oleg V Mikhailov; Denis V Chachkov
Journal:  Int J Mol Sci       Date:  2020-02-22       Impact factor: 5.923
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