Literature DB >> 16821037

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

Frank Neese1.   

Abstract

Mesh：

Year:  2006        PMID： 16821037     DOI： 10.1007/s00775-006-0138-1

Source DB:  PubMed          Journal:  J Biol Inorg Chem        ISSN： 0949-8257            Impact factor:   3.358


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  40 in total

1.  Theoretical study of the Fe(phen)(2)(NCS)(2) spin-crossover complex with reparametrized density functionals.

Authors:  Markus Reiher
Journal:  Inorg Chem       Date:  2002-12-16       Impact factor: 5.165

2.  (57)Fe Mössbauer isomer shifts of heme protein model systems: electronic structure calculations.

Authors:  Yong Zhang; Junhong Mao; Eric Oldfield
Journal:  J Am Chem Soc       Date:  2002-07-03       Impact factor: 15.419

3.  Determination of the g-tensors and their orientations for cis,trans-(L-N2S2)Mo(V)OX (X = Cl, SCH2Ph) by single-crystal EPR spectroscopy and molecular orbital calculations.

Authors:  Michele Mader Cosper; Frank Neese; Andrei V Astashkin; Michael D Carducci; Arnold M Raitsimring; John H Enemark
Journal:  Inorg Chem       Date:  2005-03-07       Impact factor: 5.165

4.  The geometric and electronic structure of [(cyclam-acetato)Fe(N)]+: a genuine iron(v) species with a ground-state spin S = 1/2.

Authors:  Núria Aliaga-Alcalde; Serena DeBeer George; Bernd Mienert; Eckhard Bill; Karl Wieghardt; Frank Neese
Journal:  Angew Chem Int Ed Engl       Date:  2005-05-06       Impact factor: 15.336

5.  Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parameters.

Authors:  Jan C Schöneboom; Frank Neese; Walter Thiel
Journal:  J Am Chem Soc       Date:  2005-04-27       Impact factor: 15.419

6.  Spectroscopic and computational studies of the ATP:corrinoid adenosyltransferase (CobA) from Salmonella enterica: insights into the mechanism of adenosylcobalamin biosynthesis.

Authors:  Troy A Stich; Nicole R Buan; Jorge C Escalante-Semerena; Thomas C Brunold
Journal:  J Am Chem Soc       Date:  2005-06-22       Impact factor: 15.419

7.  The electronic structure of the isoelectronic, square-planar complexes [FeII(L)2]2- and [CoIII(L Bu)2]- (L2- and (L Bu)2-=benzene-1,2-dithiolates): an experimental and density functional theoretical study.

Authors:  Kallol Ray; Ameerunisha Begum; Thomas Weyhermüller; Stergios Piligkos; Joris van Slageren; Frank Neese; Karl Wieghardt
Journal:  J Am Chem Soc       Date:  2005-03-30       Impact factor: 15.419

8.  Hydrogen bond geometries from electron paramagnetic resonance and electron-nuclear double resonance parameters: density functional study of quinone radical anion-solvent interactions.

Authors:  Sebastian Sinnecker; Eduard Reijerse; Frank Neese; Wolfgang Lubitz
Journal:  J Am Chem Soc       Date:  2004-03-17       Impact factor: 15.419

9.  Carboxylate binding in copper histidine complexes in solution and in zeolite Y: X- and W-band pulsed EPR/ENDOR combined with DFT calculations.

Authors:  Debbie Baute; Dafna Arieli; Frank Neese; Herbert Zimmermann; Bert M Weckhuysen; Daniella Goldfarb
Journal:  J Am Chem Soc       Date:  2004-09-22       Impact factor: 15.419

10.  Molecular and electronic structure of four- and five-coordinate cobalt complexes containing two o-phenylenediamine- or two o-aminophenol-type ligands at various oxidation levels: an experimental, density functional, and correlated ab initio study.

Authors:  Eckhard Bill; Eberhard Bothe; Phalguni Chaudhuri; Krzysztof Chlopek; Diran Herebian; Swarnalatha Kokatam; Kallol Ray; Thomas Weyhermüller; Frank Neese; Karl Wieghardt
Journal:  Chemistry       Date:  2004-12-17       Impact factor: 5.236
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  47 in total

1.  O(2)-evolving chlorite dismutase as a tool for studying O(2)-utilizing enzymes.

Authors:  Laura M K Dassama; Timothy H Yosca; Denise A Conner; Michael H Lee; Béatrice Blanc; Bennett R Streit; Michael T Green; Jennifer L DuBois; Carsten Krebs; J Martin Bollinger
Journal:  Biochemistry       Date:  2012-02-13       Impact factor: 3.162

Review 2.  Focusing the view on nature's water-splitting catalyst.

Authors:  Samir Zein; Leonid V Kulik; Junko Yano; Jan Kern; Yulia Pushkar; Athina Zouni; Vittal K Yachandra; Wolfgang Lubitz; Frank Neese; Johannes Messinger
Journal:  Philos Trans R Soc Lond B Biol Sci       Date:  2008-03-27       Impact factor: 6.237

Review 3.  Metal Ion Modeling Using Classical Mechanics.

Authors:  Pengfei Li; Kenneth M Merz
Journal:  Chem Rev       Date:  2017-01-03       Impact factor: 60.622

4.  Correlated wavefunction methods in bioinorganic chemistry.

Authors:  Frank Neese; Dimitrios G Liakos; Shengfa Ye
Journal:  J Biol Inorg Chem       Date:  2011-05-05       Impact factor: 3.358

5.  Probing Cu(I) in homogeneous catalysis using high-energy-resolution fluorescence-detected X-ray absorption spectroscopy.

Authors:  Richard C Walroth; Jacob W H Uebler; Kyle M Lancaster
Journal:  Chem Commun (Camb)       Date:  2015-06-18       Impact factor: 6.222

Review 6.  Freeze-quench (57)Fe-Mössbauer spectroscopy: trapping reactive intermediates.

Authors:  Carsten Krebs; J Martin Bollinger
Journal:  Photosynth Res       Date:  2009 Nov-Dec       Impact factor: 3.573

7.  Activation of a water molecule using a mononuclear Mn complex: from Mn-aquo, to Mn-hydroxo, to Mn-oxyl via charge compensation.

Authors:  Benedikt Lassalle-Kaiser; Christelle Hureau; Dimitrios A Pantazis; Yulia Pushkar; Régis Guillot; Vittal K Yachandra; Junko Yano; Frank Neese; Elodie Anxolabéhère-Mallart
Journal:  Energy Environ Sci       Date:  2010-07-01       Impact factor: 38.532

8.  A 2.8 Å Fe-Fe separation in the Fe2(III/IV) intermediate, X, from Escherichia coli ribonucleotide reductase.

Authors:  Laura M K Dassama; Alexey Silakov; Courtney M Krest; Julio C Calixto; Carsten Krebs; J Martin Bollinger; Michael T Green
Journal:  J Am Chem Soc       Date:  2013-10-31       Impact factor: 15.419

9.  Shape-selective interception by hydrocarbons of the O2-derived oxidant of a biomimetic nonheme iron complex.

Authors:  Anusree Mukherjee; Marlène Martinho; Emile L Bominaar; Eckard Münck; Lawrence Que
Journal:  Angew Chem Int Ed Engl       Date:  2009       Impact factor: 15.336

Review 10.  Density functional theory.

Authors:  Maylis Orio; Dimitrios A Pantazis; Frank Neese
Journal:  Photosynth Res       Date:  2009 Nov-Dec       Impact factor: 3.573
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