Publication statistics

year nr. publ. nr. #STSM nr. #OpenAccess
all years 343 33 201
2021 5 1 4
2020 16 0 10
2019 25 1 14
2018 113 11 74
2017 68 7 36
2016 60 9 39
2015 41 4 17
2014 15 0 7


P. Comba, M. Enders, M. Großhauser, M. Hiller, R. Klingeler, C. Koo, D. Müller, G. Rajaraman, A. Swain, M. Tavhelidse, and H. Wadepohl
"Validation of Ab‐Initio‐Predicted Magnetic Anisotropies and Magneto‐structural Correlations in Linear Hetero‐trinuclear DyIII ‐NiII 2 Compounds"
Chem. Eur. J. 2021, 27, 9372-9382 [abstract] #OpenAccess
DOI: 10.1002/chem.202100626

K. Warm, I. Monte Pérez, U. Kuhlmann, P. Hildebrandt, E. Farquhar, M. Swart, and K. Ray
"Stable, but still reactive – investigations on the effects of Lewis acid binding on copper nitrene intermediates"
Z. Anorg. Allg. Chem. 2021, 647, 1495-1502 [abstract] #OpenAccess
DOI: 10.1002/zaac.202100092

2021.03. #STSM-paper (#38437)
R. Bonetta, G.J. Hunter, C.H. Trinh, T. Borowski, A.G. Fenech, M. Kulp, L.C. Tabares, S. Un, and T. Hunter
"Substitution of histidine 30 by asparagine in manganese superoxide dismutase alters biophysical properties and supports proliferation in a K562 leukemia cell line"
Eur Biophys J 2021, 50, 571-585 [abstract] #OpenAccess
DOI: 10.1007/s00249-021-01544-2

M. Spivak, C. de Graaf, V. Arcisauskaite, and X. López
"Gating the conductance of extended metal atom chains: a computational analysis of Ru3 (dpa)4 (NCS)2 and [Ru3 (npa)4 (NCS)2 ]"
Phys. Chem. Chem. Phys. 2021, 23, 14836-14844 [abstract]
DOI: 10.1039/d1cp02429a

I.A. Kühne, L.C. Gavin, M. Harris, B. Gildea, H. Müller-Bunz, M. Stein, and G.G. Morgan
"Mn(III) complexes with nitro-substituted ligands—Spin states with a twist"
J. Appl. Phys. 2021, 129, 213903- [abstract] #OpenAccess
DOI: 10.1063/5.0050276


I.A. Kühne, K. Esien, L.C. Gavin, H. Müller-Bunz, S. Felton, and G.G. Morgan
"Modulation of Mn3+ Spin State by Guest Molecule Inclusion"
Molecules 2020, 25, 5603- [abstract] #OpenAccess
DOI: 10.3390/molecules25235603

M. Desage‐El Murr
"Nature is the Cure: Engineering Natural Redox Cofactors for Biomimetic and Bioinspired Catalysis"
ChemCatChem 2020, 12, 53-62 [abstract]
DOI: 10.1002/cctc.201901642

M. Swart
"Dealing with spin states in computational organometallic catalysis"
In New Directions in the Modeling of Organometallic Reactions, A. LLedos, G. Ujaque (Eds.), Springer, 2020; (Topics in Organometallic Chemistry Vol. 67); p. 191-226 [abstract]
DOI: 10.1007/3418_2020_49

A. Das, Y. Ren, C. Hessin, and M. Desage-El Murr
"Copper catalysis with redox-active ligands"
Beilstein J. Org. Chem. 2020, 16, 858-870 [abstract]
DOI: 10.3762/bjoc.16.77

I.A. Kühne, A. Barker, F. Zhang, P. Stamenov, O. O’Doherty, H. Müller-Bunz, M. Stein, B.J. Rodriguez, and G.G. Morgan
"Modulation of Jahn–Teller distortion and electromechanical response in a Mn3+ spin crossover complex"
J. Phys.: Condens. Matter 2020, 32, 404002- [abstract]
DOI: 10.1088/1361-648X/ab82d1

M. Feldt, C. Martín-Fernández, and J.N. Harvey
"Energetics of non-heme iron reactivity: canab initio calculations provide the right answer?"
Phys. Chem. Chem. Phys. 2020, 22, 23908-23919 [abstract]
DOI: 10.1039/d0cp04401f

E.D. Larsson, G. Dong, V. Veryazov, U. Ryde, and E.D. Hedegård
"Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes?"
Dalton Trans. 2020, 49, 1501-1512 [abstract]
DOI: 10.1039/c9dt04486h

G. Coin, R. Patra, S. Rana, J.P. Biswas, P. Dubourdeaux, M. Clémancey, S.P. de Visser, D. Maiti, P. Maldivi, and J. Latour
"Fe-Catalyzed Aziridination Is Governed by the Electron Affinity of the Active Imido-Iron Species"
ACS Catal. 2020, 10, 10010-10020 [abstract]
DOI: 10.1021/acscatal.0c01427

L. Cao, and U. Ryde
"What Is the Structure of the E4 Intermediate in Nitrogenase?"
J. Chem. Theory Comput. 2020, 16, 1936-1952 [abstract]
DOI: 10.1021/acs.jctc.9b01254

L. Wang, M. Gennari, F.G. Cantú Reinhard, S.K. Padamati, C. Philouze, D. Flot, S. Demeshko, W.R. Browne, F. Meyer, S.P. de Visser, and C. Duboc
"O2 Activation by Non-Heme Thiolate-Based Dinuclear Fe Complexes"
Inorg. Chem. 2020, 59, 3249-3259 [abstract]
DOI: 10.1021/acs.inorgchem.9b03633

L. Cao, and U. Ryde
"Putative reaction mechanism of nitrogenase after dissociation of a sulfide ligand"
Journal of Catalysis 2020, 391, 247-259 [abstract]
DOI: 10.1016/j.jcat.2020.08.028

Y. Ren, J. Forté, K. Cheaib, N. Vanthuyne, L. Fensterbank, H. Vezin, M. Orio, S. Blanchard, and M. Desage-El Murr
"Optimizing Group Transfer Catalysis by Copper Complex with Redox-Active Ligand in an Entatic State"
iScience 2020, 23, 100955- [abstract]
DOI: 10.1016/j.isci.2020.100955

L. Cao, O. Caldararu, and U. Ryde
"Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement"
J Biol Inorg Chem 2020, 25, 847-861 [abstract]
DOI: 10.1007/s00775-020-01813-z

L. Cao, and U. Ryde
"N2H2 binding to the nitrogenase FeMo cluster studied by QM/MM methods"
J Biol Inorg Chem 2020, 25, 521-540 [abstract]
DOI: 10.1007/s00775-020-01780-5

M. Swart
"Bond orders in metalloporphyrins"
Theor Chem Acc 2020, 139, 160 [abstract]
DOI: 10.1007/s00214-020-02667-z

F. Vlahovic, M. Gruden, S. Stepanovic, and M. Swart
"Density functional approximations for consistent spin and oxidation states of oxoiron complexes"
Int J Quantum Chem 2020, 120, e26121 [abstract]
DOI: 10.1002/qua.26121


T. Terencio, E. Andris, I. Gamba, M. Srnec, M. Costas, and J. Roithová
"Chemoselectivity in the Oxidation of Cycloalkenes with a Non-Heme Iron(IV)-Oxo-Chloride Complex: Epoxidation vs. Hydroxylation Selectivity"
J. Am. Soc. Mass Spectrom. 2019, 30, 1923-1933 [abstract]
DOI: 10.1007/s13361-019-02251-1

E. Andris, R. Navrátil, J. Jašík, M. Srnec, M. Rodríguez, M. Costas, and J. Roithová
"M−O Bonding Beyond the Oxo Wall: Spectroscopy and Reactivity of Cobalt(III)‐Oxyl and Cobalt(III)‐Oxo Complexes"
Angew. Chem. Int. Ed. 2019, 58, 9619-9624 [abstract] #OpenAccess
DOI: 10.1002/anie.201904546

M. Gruden, W.R. Browne, M. Swart, C. Duboc
"Computational Versus Experimental Spectroscopy for Transition Metals"
In: Transition Metals in Coordination Environments, Broclawik E., Borowski T., Radon M. (Eds.), Springer, 2019, Ch. 6; (Challenges and Advances in Computational Chemistry and Physics Vol. 29); p. 161-183 [abstract]
DOI: 10.1007/978-3-030-11714-6_6

Stein M.
"Anisotropic Magnetic Spin Interactions of Transition Metal Complexes and Metalloenzymes from Spectroscopy and Quantum Chemistry"
In: Transition Metals in Coordination Environments, Broclawik E., Borowski T., Radon M. (Eds.), Springer, 2019, Ch. 2; (Challenges and Advances in Computational Chemistry and Physics Vol. 29); p. 35-64 [abstract]
DOI: 10.1007/978-3-030-11714-6_2

L. Pogány, B. Brachňaková, P. Masárová, J. Moncol, J. Pavlik, M. Gál, M. Mazúr, R. Herchel, I. Nemec, and I. Šalitroš
"Impact of the Schiff base ligand substituents on the solid state and solution properties of eleven iron(iii ) complexes"
New J. Chem. 2019, 43, 13916-13928 [abstract]
DOI: 10.1039/c9nj03087e

A. Barker, C.T. Kelly, I.A. Kühne, S. Hill, J. Krzystek, P. Wix, K. Esien, S. Felton, H. Müller-Bunz, and G.G. Morgan
"Spin state solvomorphism in a series of rareS = 1 manganese(iii ) complexes"
Dalton Trans. 2019, 48, 15560-15566 [abstract]
DOI: 10.1039/c9dt02476j

I.C. Berdiell, T. Hochdörffer, C. Desplanches, R. Kulmaczewski, N. Shahid, J.A. Wolny, S.L. Warriner, O. Cespedes, V. Schünemann, G. Chastanet, and M.A. Halcrow
"Supramolecular Iron Metallocubanes Exhibiting Site-Selective Thermal and Light-Induced Spin-Crossover"
J. Am. Chem. Soc. 2019, 141, 18759-18770 [abstract]
DOI: 10.1021/jacs.9b08862

L. Wang, M. Gennari, F.G. Cantú Reinhard, J. Gutiérrez, A. Morozan, C. Philouze, S. Demeshko, V. Artero, F. Meyer, S.P. de Visser, and C. Duboc
"A Non-Heme Diiron Complex for (Electro)catalytic Reduction of Dioxygen: Tuning the Selectivity through Electron Delivery"
J. Am. Chem. Soc. 2019, 141, 8244-8253 [abstract]
DOI: 10.1021/jacs.9b02011

Q.M. Phung, C. Martín-Fernández, J.N. Harvey, and M. Feldt
"Ab Initio Calculations for Spin-Gaps of Non-Heme Iron Complexes"
J. Chem. Theory Comput. 2019, 15, 4297-4304 [abstract]
DOI: 10.1021/acs.jctc.9b00370

D. Unjaroen, R. Gericke, M. Lovisari, D. Nelis, P. Mondal, P. Pirovano, B. Twamley, E.R. Farquhar, and A.R. McDonald
"High-Valent d7 NiIII versus d8 CuIII Oxidants in PCET"
Inorg. Chem. 2019, 58, 16838-16848 [abstract]
DOI: 10.1021/acs.inorgchem.9b03101

J.D. Steen, S. Stepanovic, M. Parvizian, J.W. de Boer, R. Hage, J. Chen, M. Swart, M. Gruden, and W.R. Browne
"Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation"
Inorg. Chem. 2019, 58, 14924-14930 [abstract]
DOI: 10.1021/acs.inorgchem.9b02737

L. Cao, M.C. Börner, J. Bergmann, O. Caldararu, and U. Ryde
"Geometry and Electronic Structure of the P-Cluster in Nitrogenase Studied by Combined Quantum Mechanical and Molecular Mechanical Calculations and Quantum Refinement"
Inorg. Chem. 2019, 58, 9672-9690 [abstract]
DOI: 10.1021/acs.inorgchem.9b00400

A. Barbieri, J.B. Kasper, F. Mecozzi, O. Lanzalunga, and W.R. Browne
"Origins of Catalyst Inhibition in the Manganese‐Catalysed Oxidation of Lignin Model Compounds with H2 O2 "
ChemSusChem 2019, 12, 3126-3133 [abstract]
DOI: 10.1002/cssc.201900689

G. Spedalotto, R. Gericke, M. Lovisari, E.R. Farquhar, B. Twamley, and A.R. McDonald
"Preparation and Characterisation of a Bis‐μ‐Hydroxo‐NiIII 2 Complex"
Chem. Eur. J. 2019, 25, 11983-11990 [abstract]
DOI: 10.1002/chem.201902812

Q.M. Phung, and K. Pierloot
"Electronic Structure ofN ‐Bridged High‐Valent Diiron‐Oxo"
Chem. Eur. J. 2019, 25, 12491-12496 [abstract]
DOI: 10.1002/chem.201902766

K. Sénéchal‐David, C. Buron, N. Ségaud, J. Rebilly, A. Dos Santos, J. Farjon, R. Guillot, C. Herrero, T. Inceoglu, and F. Banse
"Non‐Heme FeII Diastereomeric Complexes Bearing a Hexadentate Ligand: Unexpected Consequences for the Spin State and Catalytic Oxidation Properties"
Chem. Eur. J. 2019, 25, 12405-12411 [abstract]
DOI: 10.1002/chem.201902423

V.B. Jakobsen, L. O'Brien, G. Novitchi, H. Müller-Bunz, A. Barra, and G.G. Morgan
"Chiral Resolution of a Mn3+ Spin Crossover Complex"
Eur. J. Inorg. Chem. 2019, 41, 4405-4411 [abstract]
DOI: 10.1002/ejic.201900765

K. Cheaib, M.Q.E. Mubarak, K. Sénéchal-David, C. Herrero, R. Guillot, M. Clémancey, J. Latour, S.P. de Visser, J. Mahy, F. Banse, and F. Avenier
"Selective Formation of an FeIV O or an FeIII OOH Intermediate From Iron(II) and H2 O2 : Controlled Heterolytic versus Homolytic Oxygen-Oxygen Bond Cleavage by the Second Coordination Sphere"
Angew. Chem. Int. Ed. 2019, 58, 854-858 [abstract]
DOI: 10.1002/anie.201812724

C. Sousa, M. Alías, A. Domingo, and C. de Graaf
"Deactivation of Excited States in Transition-Metal Complexes: Insight from Computational Chemistry"
Chem. Eur. J. 2019, 25, 1152-1164 [abstract]
DOI: 10.1002/chem.201801990

2019.06. #STSM-paper (#34410)
M. Gackowski, J. Podobiński, and M. Hunger
"Evidence for a strong polarization of n-hexane in zeolite H-ZSM-5 by FT-IR and solid-state NMR spectroscopy"
Microporous and Mesoporous Materials 2019, 273, 67-72 [abstract]
DOI: 10.1016/j.micromeso.2018.06.054

L. Cao, and U. Ryde
"Extremely large differences in DFT energies for nitrogenase models"
Phys. Chem. Chem. Phys. 2019, 21, 2480-2488 [abstract]
DOI: 10.1039/c8cp06930a

S. Pullen, S. Maji, M. Stein, and S. Ott
"Restricted rotation of an Fe(CO)2 (PL3 )-subunit in [FeFe]-hydrogenase active site mimics by intramolecular ligation"
Dalton Trans. 2019, 48, 5933-5939 [abstract]
DOI: 10.1039/c8dt05148h

O. Caldararu, E. Oksanen, U. Ryde, and E.D. Hedegård
"Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase"
Chem. Sci. 2019, 10, 576-586 [abstract]
DOI: 10.1039/c8sc03980a

A.I. Vicente, X. Wu, Y. Ortin, L.P. Ferreira, M.d.D. Carvalho, S. Realista, A. Barker, G.G. Morgan, N. Galamba, P.J. Costa, M.J. Calhorda, and P.N. Martinho
"Directing self-assembly in solution towards improved cooperativity in Fe(iii ) complexes with amphiphilic tridentate ligands"
Dalton Trans. 2019, 48, 4239-4247 [abstract]
DOI: 10.1039/c9dt00032a

M. Tsoukala, P. Ioannou, A. Panagiotopoulou, M. Pelecanou, C.P. Raptopoulou, V. Psycharis, and P. Kyritsis
"Self-assembled tetrameric H2 O clusters in the crystal lattice of [Cu(μ2 -OH){Ph2 P(O)NP(O)Ph21 O,O′ }(1,10-phen-κ2 N,N′ )]2 ·2H2 O"
J. Coord. Chem. 2019, 71, 4047-4057 [abstract]
DOI: 10.1080/00958972.2018.1532507


E. Andris, R. Navrátil, J. Jašík, M. Puri, M. Costas, L. Que, and J. Roithová
"Trapping Iron(III)–Oxo Species at the Boundary of the “Oxo Wall”: Insights into the Nature of the Fe(III)–O Bond"
J. Am. Chem. Soc. 2018, 140, 14391-14400 [abstract]
DOI: 10.1021/jacs.8b08950

G. Dong, and U. Ryde
"Reaction mechanism of formate dehydrogenase studied by computational methods"
J Biol Inorg Chem 2018, 23, 1243-1254 [abstract] #OpenAccess
DOI: 10.1007/s00775-018-1608-y

2018.111. #STSM-paper (#39979)
C. Panda, A. Chandra, T. Corona, E. Andris, B. Pandey, S. Garai, N. Lindenmaier, S. Künstner, E.R. Farquhar, J. Roithová, G. Rajaraman, M. Driess, and K. Ray
"Nucleophilic versus Electrophilic Reactivity of Bioinspired Superoxido Nickel(II) Complexes"
Angew. Chem. Int. Ed. 2018, 57, 14883-14887 [abstract]
DOI: 10.1002/anie.201808085

T. Straistari, R. Hardré, J. Fize, S. Shova, M. Giorgi, M. Réglier, V. Artero, and M. Orio
"Hydrogen Evolution Reactions Catalyzed by a Bis(thiosemicarbazone) Cobalt Complex: An Experimental and Theoretical Study"
Chem. Eur. J. 2018, 24, 8779-8786 [abstract]
DOI: 10.1002/chem.201801155

L. Wang, F.G. Cantú Reinhard, C. Philouze, S. Demeshko, S.P. de Visser, F. Meyer, M. Gennari, and C. Duboc
"Solvent‐ and Halide‐Induced (Inter)conversion between Iron(II)‐Disulfide and Iron(III)‐Thiolate Complexes"
Chem. Eur. J. 2018, 24, 11973-11982 [abstract]
DOI: 10.1002/chem.201801377

T. Straistari, R. Hardré, J. Massin, M. Attolini, B. Faure, M. Giorgi, M. Réglier, and M. Orio
"Influence of the Metal Ion on the Electrocatalytic Hydrogen Production by a Thiosemicarbazone Palladium Complex"
Eur. J. Inorg. Chem. 2018, 2018, 2259-2266 [abstract]
DOI: 10.1002/ejic.201800120

D. Müller, C. Knoll, A. Herrmann, G. Savasci, J.M. Welch, W. Artner, J. Ofner, B. Lendl, G. Giester, P. Weinberger, and G. Steinhauser
"Azobis[tetrazolide]-Carbonates of the Lanthanides - Breaking the Gadolinium Break"
Eur. J. Inorg. Chem. 2018, 2018, 1969-1975 [abstract]
DOI: 10.1002/ejic.201800218

A. Hammoud, J. Nshimyumuremyi, J. Bourotte, F. Lucaccioni, K. Robeyns, M.M. Dîrtu, Y. Garcia, and M.L. Singleton
"Cooperative Interactions in the Second Coordination Sphere of Pyridazine/Pyridine Containing Polyazaheterocyclic Iron(II) Complexes Favor Protonation"
Eur. J. Inorg. Chem. 2018, 2018, 3253-3263 [abstract]
DOI: 10.1002/ejic.201800533

F.F. Martins, A. Joseph, H.P. Diogo, M.E. Minas da Piedade, L.P. Ferreira, M.D. Carvalho, S. Barroso, M.J. Romão, M.J. Calhorda, and P.N. Martinho
"Irreversible Magnetic Behaviour Caused by the Thermosalient Phenomenon in an Iron(III) Spin Crossover Complex"
Eur. J. Inorg. Chem. 2018, 2018, 2976-2983 [abstract]
DOI: 10.1002/ejic.201800605

A. Kochem, B. Faure, S. Bertaina, E. Rivière, M. Giorgi, M. Réglier, M. Orio, and A.J. Simaan
"Magneto-Structural and Computational Study of a Tetranuclear Copper Complex Displaying Carbonyl-π Interactions"
Eur. J. Inorg. Chem. 2018, 2018, 5039-5046 [abstract]
DOI: 10.1002/ejic.201801032

L. Cao, and U. Ryde
"Influence of the protein and DFT method on the broken-symmetry and spin states in nitrogenase"
Int J Quantum Chem 2018, 118, e25627- [abstract]
DOI: 10.1002/qua.25627

S. Mai, P. Marquetand, and L. González
"Nonadiabatic dynamics: The SHARC approach"
WIREs Comput Mol Sci 2018, 8, e1370- [abstract]
DOI: 10.1002/wcms.1370

G. Dong, L. Cao, and U. Ryde
"Insight into the reaction mechanism of lipoyl synthase: a QM/MM study"
J Biol Inorg Chem 2018, 23, 221-229 [abstract]
DOI: 10.1007/s00775-017-1522-8

B. Brachňaková, and I. Šalitroš
"Ligand-driven light-induced spin transition in spin crossover compounds"
Chem. Pap. 2018, 72, 773-798 [abstract]
DOI: 10.1007/s11696-017-0377-3

O.V. Nesterova, K.V. Kasyanova, V.G. Makhankova, V.N. Kokozay, O.Y. Vassilyeva, B.W. Skelton, D.S. Nesterov, and A.J. Pombeiro
"Stereospecific sp3 C–H oxidation with m-CPBA: A CoIII Schiff base complex as pre-catalyst vs. its CoIIICdII heterometallic derivative"
Appl. Catal. A 2018, 560, 171-184 [abstract]
DOI: 10.1016/j.apcata.2018.05.004

J. Chen, and W.R. Browne
"Photochemistry of iron complexes"
Coordination Chemistry Reviews 2018, 374, 15-35 [abstract]
DOI: 10.1016/j.ccr.2018.06.008

K.N. Lazarou, I. Stamatopoulos, V. Psycharis, C. Duboc, C.P. Raptopoulou, and Y. Sanakis
"Synthesis and electron paramagnetic resonance studies of seven coordinated Mn(II) complexes with tridentate N-donor ligands"
Polyhedron 2018, 155, 291-301 [abstract]
DOI: 10.1016/j.poly.2018.08.014

V.C. Kravtsov, I. Malaestean, E.P. Stingach, G.G. Duca, F.Z. Macaev, J. van Leusen, P. Kögerler, J. Hauser, K. Krämer, S. Decurtins, S. Liu, A.C. Ghosh, Y. Garcia, and S.G. Baca
"Hexanuclear Fe(III) wheels functionalized by amino-acetonitrile derivatives"
Solid State Sci. 2018, 78, 156-162 [abstract]
DOI: 10.1016/j.solidstatesciences.2018.02.015

M.P. Mitoraj, M.G. Babashkina, A.Y. Isaev, Y.M. Chichigina, K. Robeyns, Y. Garcia, and D.A. Safin
"London Dispersion Forces in Crystal Packing of Thiourea Derivatives"
Crystal Growth & Design 2018, 18, 5385-5397 [abstract]
DOI: 10.1021/acs.cgd.8b00783

2018.94. #STSM-paper (#38503, #39551)
J. Chen, D. Unjaroen, S. Stepanovic, A. van Dam, M. Gruden, and W.R. Browne
"Selective Photo-Induced Oxidation with O2 of a Non-Heme Iron(III) Complex to a Bis(imine-pyridyl)iron(II) Complex"
Inorg. Chem. 2018, 57, 4510-4515 [abstract]
DOI: 10.1021/acs.inorgchem.8b00187

S. Xue, Y. Guo, A. Rotaru, H. Müller-Bunz, G.G. Morgan, E. Trzop, E. Collet, J. Oláh, and Y. Garcia
"Spin Crossover Behavior in a Homologous Series of Iron(II) Complexes Based on Functionalized Bipyridyl Ligands"
Inorg. Chem. 2018, 57, 9880-9891 [abstract]
DOI: 10.1021/acs.inorgchem.8b00850

A. Thibon-Pourret, F. Gennarini, R. David, J.A. Isaac, I. Lopez, G. Gellon, F. Molton, L. Wojcik, C. Philouze, D. Flot, Y. Le Mest, M. Réglier, N. Le Poul, H. Jamet, and C. Belle
"Effect of Monoelectronic Oxidation of an Unsymmetrical Phenoxido-Hydroxido Bridged Dicopper(II) Complex"
Inorg. Chem. 2018, 57, 12364-12375 [abstract]
DOI: 10.1021/acs.inorgchem.8b02127

G. Dong, Q.M. Phung, K. Pierloot, and U. Ryde
"Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational Methods"
Inorg. Chem. 2018, 57, 15289-15298 [abstract]
DOI: 10.1021/acs.inorgchem.8b02590

M. Roemelt, V. Krewald, and D.A. Pantazis
"Exchange Coupling Interactions from the Density Matrix Renormalization Group andN -Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex"
J. Chem. Theory Comput. 2018, 14, 166-179 [abstract]
DOI: 10.1021/acs.jctc.7b01035

Q.M. Phung, M. Feldt, J.N. Harvey, and K. Pierloot
"Toward Highly Accurate Spin State Energetics in First-Row Transition Metal Complexes: A Combined CASPT2/CC Approach"
J. Chem. Theory Comput. 2018, 14, 2446-2455 [abstract]
DOI: 10.1021/acs.jctc.8b00057

M. Radoń, and G. Drabik
"Spin States and Other Ligand–Field States of Aqua Complexes Revisited with Multireference ab Initio Calculations Including Solvation Effects"
J. Chem. Theory Comput. 2018, 14, 4010-4027 [abstract]
DOI: 10.1021/acs.jctc.8b00200

L. Cao, O. Caldararu, and U. Ryde
"Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations"
J. Chem. Theory Comput. 2018, 14, 6653-6678 [abstract]
DOI: 10.1021/acs.jctc.8b00778

J. Casellas, and M. Reguero
"Photosensitization Versus Photocyclization: Competitive Reactions of Phenylphenalenone in Its Role as Phytoanticipins in Plant Defense Strategies"
J. Phys. Chem. A 2018, 122, 811-821 [abstract]
DOI: 10.1021/acs.jpca.7b11569

K. Boukheddaden, M.H. Ritti, G. Bouchez, M. Sy, M.M. Dîrtu, M. Parlier, J. Linares, and Y. Garcia
"Quantitative Contact Pressure Sensor Based on Spin Crossover Mechanism for Civil Security Applications"
J. Phys. Chem. C 2018, 122, 7597-7604 [abstract]
DOI: 10.1021/acs.jpcc.8b00778

2018.84. #STSM-paper (#34080)
J. Chen, A. Draksharapu, D. Angelone, D. Unjaroen, S.K. Padamati, R. Hage, M. Swart, C. Duboc, and W.R. Browne
"H2 O2 Oxidation by FeIII –OOH Intermediates and Its Effect on Catalytic Efficiency"
ACS Catal. 2018, 8, 9665-9674 [abstract]
DOI: 10.1021/acscatal.8b02326

2018.83. #STSM-paper (#26539)
D. Brazzolotto, L. Wang, H. Tang, M. Gennari, N. Queyriaux, C. Philouze, S. Demeshko, F. Meyer, M. Orio, V. Artero, M.B. Hall, and C. Duboc
"Tuning Reactivity of Bioinspired [NiFe]-Hydrogenase Models by Ligand Design and Modeling the CO Inhibition Process"
ACS Catal. 2018, 8, 10658-10667 [abstract]
DOI: 10.1021/acscatal.8b02830

P. Mondal, P. Pirovano, A. Das, E.R. Farquhar, and A.R. McDonald
"Hydrogen Atom Transfer by a High-Valent Nickel-Chloride Complex"
J. Am. Chem. Soc. 2018, 140, 1834-1841 [abstract]
DOI: 10.1021/jacs.7b11953

O. Caldararu, M. Feldt, D. Cioloboc, M. van Severen, K. Starke, R.A. Mata, E. Nordlander, and U. Ryde
"QM/MM study of the reaction mechanism of sulfite oxidase"
Sci Rep 2018, 8, 4684 [abstract]
DOI: 10.1038/s41598-018-22751-6

Q.M. Phung, and K. Pierloot
"The dioxygen adducts of iron and manganese porphyrins: electronic structure and binding energy"
Phys. Chem. Chem. Phys. 2018, 20, 17009-17019 [abstract]
DOI: 10.1039/C8CP03078B

K. Senthil Kumar, I. Šalitroš, Z. Boubegtiten-Fezoua, S. Moldovan, P. Hellwig, and M. Ruben
"A spin crossover (SCO) active graphene-iron(ii ) complex hybrid material"
Dalton Trans. 2018, 47, 35-40 [abstract]
DOI: 10.1039/c7dt03623j

T. Francese, J. Ribas-Arino, J.J. Novoa, R.W. Havenith, R. Broer, C. de Graaf, and M. Deumal
"The magnetic fingerprint of dithiazolyl-based molecule magnets"
Phys. Chem. Chem. Phys. 2018, 20, 20406-20416 [abstract]
DOI: 10.1039/c8cp03173h

A.I. Vicente, L.P. Ferreira, M.d.D. Carvalho, V.H.N. Rodrigues, M.M. Dîrtu, Y. Garcia, M.J. Calhorda, and P.N. Martinho
"Selecting the spin crossover profile with controlled crystallization of mononuclear Fe(iii ) polymorphs"
Dalton Trans. 2018, 47, 7013-7019 [abstract]
DOI: 10.1039/c8dt00227d

C. Knoll, D. Müller, M. Seifried, G. Giester, J.M. Welch, W. Artner, K. Hradil, M. Reissner, and P. Weinberger
"Cooperativity in spin crossover materials as ligand's responsibility – investigations of the Fe(ii ) – 1,3-bis((1H -tetrazol-1-yl)methyl)bicyclo[1.1.1]pentane system"
Dalton Trans. 2018, 47, 5553-5557 [abstract]
DOI: 10.1039/c8dt00781k

E.D. Hedegård, and U. Ryde
"Molecular mechanism of lytic polysaccharide monooxygenases"
Chem. Sci. 2018, 9, 3866-3880 [abstract]
DOI: 10.1039/c8sc00426a

B. Pinter, R. Al-Saadon, Z. Chen, and W. Yang
"Spin-state energetics of iron(II) porphyrin from the particle-particle random phase approximation"
Eur. Phys. J. B 2018, 91, 270 [abstract]
DOI: 10.1140/epjb/e2018-90169-6

L. Cao, and U. Ryde
"On the Difference Between Additive and Subtractive QM/MM Calculations"
Front. Chem. 2018, 6, 89 [abstract]
DOI: 10.3389/fchem.2018.00089

S. Sundaresan, I. Kühne, C. Kelly, A. Barker, D. Salley, H. Müller-Bunz, A. Powell, and G. Morgan
"Anion Influence on Spin State in Two Novel Fe(III) Compounds: [Fe(5F-sal2333)]X"
Crystals 2018, 9, 19- [abstract]
DOI: 10.3390/cryst9010019

S. Mai, F. Plasser, P. Marquetand and L. González
"General Trajectory Surface Hopping Method for Ultrafast Nonadiabatic Dynamics"
in Attosecond Molecular Dynamics, Eds. M.J.J. Vrakking, F. Lepine; Royal Society of Chemistry, 2018, Ch. 10, p. 348-385
DOI: 10.1039/9781788012669-00348

E.A. Turhan, S.V.K. Nune, E. Ülker, U. Şahin, Y. Dede, and F. Karadas
"Water Oxidation Electrocatalysis with a Cobalt-Borate-Based Hybrid System under Neutral Conditions"
Chem. Eur. J. 2018, 24, 10372-10382 [abstract] [Cover]
DOI: 10.1002/chem.201801412

2018.69. #STSM paper (#24474)
A. Timmins, M.G. Quesne, T. Borowski, and S.P. de Visser
"Group Transfer to an Aliphatic Bond: A Biomimetic Study Inspired by Nonheme Iron Halogenases"
ACS Catal. 2018, 8, 8685-8698 [abstract]
DOI: 10.1021/acscatal.8b01673

2018.68. #STSM paper (#37381)
C. Wegeberg, W.R. Browne, and C.J. McKenzie
"Catalytic Alkyl Hydroperoxide and Acyl Hydroperoxide Disproportionation by a Nonheme Iron Complex"
ACS Catal. 2018, 8, 9980-9991 [abstract]
DOI: 10.1021/acscatal.8b02882

2018.67. #STSM paper (#30679)
C. Wegeberg, V.M. Fernández-Alvarez, A. de Aguirre, C. Frandsen, W.R. Browne, F. Maseras, and C.J. McKenzie
"Photoinduced O2 -Dependent Stepwise Oxidative Deglycination of a Nonheme Iron(III) Complex"
J. Am. Chem. Soc. 2018, 140, 14150-14160 [abstract]
DOI: 10.1021/jacs.8b07455

V. Krewald
"Dinitrogen photoactivation:status quo and future perspectives"
Dalton Trans. 2018, 47, 10320-10329 [abstract]
DOI: 10.1039/C8DT00418H

A.M. Escorcia, and M. Stein
"QM/MM Investigation of the Role of a Second Coordination Shell Arginine in [NiFe]-Hydrogenases"
Front. Chem. 2018, 6, 164 [abstract]
DOI: 10.3389/fchem.2018.00164

F. Cimpoesu, T. Spataru, C.M. Buta, H. Borrmann, O.G. Moga, and M. Ferbinteanu
"Spin Coupling and Magnetic Anisotropy in 1D Complexes with Manganese(III) Units and Carboxylate Bridges - Synthesis, Analysis, Calculations, and Models"
Eur. J. Inorg. Chem. 2018, 2018, 1409-1418 [abstract]
DOI: 10.1002/ejic.201800003

F. Cimpoesu, T. Spataru, C.M. Buta, H. Borrmann, O.G. Moga, and M. Ferbinteanu
"Structural Chemistry: Principles, Methods, and Case Studies"
Springer Verlag, 2018, ISBN 978-3-319-55873-8, 978-3-319-55875-2 (e-Book) [table of contents]
DOI: 10.1007/978-3-319-55875-2

E.P. Alsaç, E. Ülker, S.V.K. Nune, Y. Dede, and F. Karadas
"Tuning the Electronic Properties of Prussian Blue Analogues for Efficient Water Oxidation Electrocatalysis: Experimental and Computational Studies"
Chem. Eur. J. 2018, 24, 4856-4863 [abstract]
DOI: 10.1002/chem.201704933

G. Li Manni, and A. Alavi
"Understanding the mechanism stabilizing intermediate spin states in Fe(II)-Porphyrin"
J. Phys. Chem. A 2018, 122, 4935-4947 [abstract]
DOI: 10.1021/acs.jpca.7b12710

P. Rejmak, J. Datka, and E. Broclawik
"Fine speciation of active sites in zeolites by a CO probe: Dynamics and IR frequencies"
Int J Quantum Chem 2018, 118, e25625 [abstract]
DOI: 10.1002/qua.25625

I.K. Pandey, M. Natarajan, H. Faujdar, F. Hussain, M. Stein, and S. Kaur-Ghumaan
"Intramolecular stabilization of a catalytic [FeFe]-hydrogenase mimic investigated by experiment and theory"
Dalton Trans. 2018, 47, 4941-4949 [abstract]
DOI: 10.1039/c7dt04837h

B. Wang, I. Fita, and C. Rovira
"Theory Uncovers the Role of the Methionine-Tyrosine-Tryptophan Radical Adduct in the Catalase Reaction of KatGs: O2 Release Mediated by Proton-Coupled Electron Transfer"
Chem. Eur. J. 2018, 24, 5388-5395 [abstract]
DOI: 10.1002/chem.201706076

J.P. Zobel, J.J. Nogueira, and L. González
"Mechanism of Ultrafast Intersystem Crossing in 2-Nitronaphthalene"
Chem. Eur. J. 2018, 24, 5379-5387 [abstract]
DOI: 10.1002/chem.201705854

J.E.M.N. Klein, A. Draksharapu, A. Shokri, C.J. Cramer, and L. Que
"On the Lewis Acidity of the Oxoiron(IV) Unit in a Tetramethylcyclam Complex"
Chem. Eur. J. 2018, 24, 5373-5378 [abstract]
DOI: 10.1002/chem.201704977

R. Marcos, F. Bertini, Z. Rinkevicius, M. Peruzzini, L. Gonsalvi, and M.S.G. Ahlquist
"Mechanistic Studies on NaHCO3 Hydrogenation and HCOOH Dehydrogenation Reactions Catalysed by a FeII Linear Tetraphosphine Complex"
Chem. Eur. J. 2018, 24, 5366-5372 [abstract]
DOI: 10.1002/chem.201704927

I. Fidan, D. Luneau, V. Ahsen, and C. Hirel
"Revisiting the Ullman's Radical Chemistry for Phthalocyanine Derivatives"
Chem. Eur. J. 2018, 24, 5359-5365 [abstract]
DOI: 10.1002/chem.201704903

A. Lábas, D.K. Menyhárd, J.N. Harvey, and J. Oláh
"First Principles Calculation of the Reaction Rates for Ligand Binding to Myoglobin: The Cases of NO and CO"
Chem. Eur. J. 2018, 24, 5350-5358 [abstract]
DOI: 10.1002/chem.201704867

I. Pryjomska-Ray, D. Zornik, M. Pätzel, K.B. Krause, L. Grubert, B. Braun-Cula, S. Hecht, and C. Limberg
"Comparing Isomeric Tridentate Carbazole-Based Click Ligands: Metal Complexes and Redox Chemistry"
Chem. Eur. J. 2018, 24, 5341-5349 [abstract]
DOI: 10.1002/chem.201704858

J. Serrano-Plana, F. Acuña-Parés, V. Dantignana, W.N. Oloo, E. Castillo, A. Draksharapu, C.J. Whiteoak, V. Martin-Diaconescu, M.G. Basallote, J.M. Luis, L. Que, M. Costas, and A. Company
"Acid-Triggered O−O Bond Heterolysis of a Nonheme FeIII (OOH) Species for the Stereospecific Hydroxylation of Strong C−H Bonds"
Chem. Eur. J. 2018, 24, 5331-5340 [abstract]
DOI: 10.1002/chem.201704851

P. Comba, L.J. Daumann, R. Klingeler, C. Koo, M.J. Riley, A.E. Roberts, H. Wadepohl, and J. Werner
"Correlation of Structural and Magnetic Properties in a Set of Mononuclear Lanthanide Complexes"
Chem. Eur. J. 2018, 24, 5319-5330 [abstract]
DOI: 10.1002/chem.201704822

M. Obies, N.R. Perkins, V. Arcisauskaite, G.A. Heath, A.J. Edwards, and J.E. McGrady
"Redox-Dependent Metal−Metal Bonding in Trinuclear Metal Chains: Probing the Transition from Covalent Bonding to Exchange Coupling"
Chem. Eur. J. 2018, 24, 5309-5318 [abstract]
DOI: 10.1002/chem.201704727

T. Hunter, R. Bonetta, A. Sacco, M. Vella, P. Sultana, C.H. Trinh, H.B.R. Fadia, T. Borowski, R. Garcia-Fandiño, T. Stockner, and G.J. Hunter
"A Single Mutation is Sufficient to Modify the Metal Selectivity and Specificity of a Eukaryotic Manganese Superoxide Dismutase to Encompass Iron"
Chem. Eur. J. 2018, 24, 5303-5308 [abstract]
DOI: 10.1002/chem.201704655

M.A. Kaczmarek, A. Malhotra, G.A. Balan, A. Timmins, and S.P. de Visser
"Nitrogen Reduction to Ammonia on a Biomimetic Mononuclear Iron Centre: Insights into the Nitrogenase Enzyme"
Chem. Eur. J. 2018, 24, 5293-5302 [abstract]
DOI: 10.1002/chem.201704688

B. Pinter, A. Chankisjijev, P. Geerlings, J.N. Harvey, and F. De Proft
"Conceptual Insights into DFT Spin-State Energetics of Octahedral Transition-Metal Complexes through a Density Difference Analysis"
Chem. Eur. J. 2018, 24, 5281-5292 [abstract]
DOI: 10.1002/chem.201704657

D. Müller, C. Knoll, M. Seifried, J.M. Welch, G. Giester, M. Reissner, and P. Weinberger
"Halogenated Alkyltetrazoles for the Rational Design of FeII Spin-Crossover Materials: Fine-Tuning of the Ligand Size"
Chem. Eur. J. 2018, 24, 5271-5280 [abstract]
DOI: 10.1002/chem.201704656

G. La Penna, and M.S. Li
"Towards High-Throughput Modelling of Copper Reactivity Induced by Structural Disorder in Amyloid Peptides"
Chem. Eur. J. 2018, 24, 5259-5270 [abstract]
DOI: 10.1002/chem.201704654

A.S. Karns, M. Goswami, and B. de Bruin
"Catalytic Synthesis of Indolines by Hydrogen Atom Transfer to Cobalt(III)-Carbene Radicals"
Chem. Eur. J. 2018, 24, 5253-5258 [abstract]
DOI: 10.1002/chem.201704626

D.F.A.R. Dourado, M. Swart, and A.T.P. Carvalho
"Why the Flavin Adenine Dinucleotide (FAD) Cofactor Needs To Be Covalently Linked to Complex II of the Electron-Transport Chain for the Conversion of FADH2 into FAD"
Chem. Eur. J. 2018, 24, 5246-5252 [abstract]
DOI: 10.1002/chem.201704622

P. Pirovano, B. Twamley, and A.R. McDonald
"Modulation of Nickel Pyridinedicarboxamidate Complexes to Explore the Properties of High-valent Oxidants"
Chem. Eur. J. 2018, 24, 5238-5245 [abstract]
DOI: 10.1002/chem.201704618

A. Miłaczewska, E. Kot, J.A. Amaya, T.M. Makris, M. Zając, J. Korecki, A. Chumakov, B. Trzewik, S. Kędracka-Krok, W. Minor, M. Chruszcz, and T. Borowski
"On the Structure and Reaction Mechanism of Human Acireductone Dioxygenase"
Chem. Eur. J. 2018, 24, 5225-5237 [abstract]
DOI: 10.1002/chem.201704617

M. Kafentzi, R. Papadakis, F. Gennarini, A. Kochem, O. Iranzo, Y. Le Mest, N. Le Poul, T. Tron, B. Faure, A.J. Simaan, and M. Réglier
"Electrochemical Water Oxidation and Stereoselective Oxygen Atom Transfer Mediated by a Copper Complex"
Chem. Eur. J. 2018, 24, 5213-5224 [abstract]
DOI: 10.1002/chem.201704613

R.J. Deeth, M.A. Halcrow, L.J. Kershaw Cook, and P.R. Raithby
"Ab Initio Ligand Field Molecular Mechanics and the Nature of Metal-Ligand π-Bonding in Fe(II) 2,6-di(pyrazol-1-yl)pyridine Spin Crossover Complexes"
Chem. Eur. J. 2018, 24, 5204-5212 [abstract]
DOI: 10.1002/chem.201704558

L. Pogány, B. Brachňaková, J. Moncol, J. Pavlik, I. Nemec, Z. Trávníček, M. Mazúr, L. Bučinský, L. Suchánek, and I. Šalitroš
"Impact of Substituent Variation on the Presence of Thermal Spin Crossover in a Series of Mononuclear Iron(III) Schiff Base Complexes with Terminal Pseudohalido Co-ligands"
Chem. Eur. J. 2018, 24, 5191-5203 [abstract]
DOI: 10.1002/chem.201704546

Q.M. Phung, A. Domingo, and K. Pierloot
"Dinuclear Iron(II) Spin-Crossover Compounds: A Theoretical Study"
Chem. Eur. J. 2018, 24, 5183-5190 [abstract]
DOI: 10.1002/chem.201704441

G. Prokopiou, and L. Kronik
"Spin-State Energetics of Fe Complexes from an Optimally Tuned Range-Separated Hybrid Functional"
Chem. Eur. J. 2018, 24, 5173-5182 [abstract]
DOI: 10.1002/chem.201704014

D.G.A. Verhoeven, M.A.C. van Wiggen, J. Kwakernaak, M. Lutz, R.J.M. Klein Gebbink, and M. Moret
"Periodic Trends in the Binding of a Phosphine-Tethered Ketone Ligand to Fe, Co, Ni, and Cu"
Chem. Eur. J. 2018, 24, 5163-5172 [abstract]
DOI: 10.1002/chem.201703254

S. Mena, A. Mirats, A.B. Caballero, G. Guirado, L.A. Barrios, S.J. Teat, L. Rodriguez-Santiago, M. Sodupe, and P. Gamez
"Drastic Effect of the Peptide Sequence on the Copper-Binding Properties of Tripeptides and the Electrochemical Behaviour of Their Copper(II) Complexes"
Chem. Eur. J. 2018, 24, 5153-5162 [abstract]
DOI: 10.1002/chem.201704623

C. Sousa, A. Domingo, and C. de Graaf
"Effect of Second-Order Spin-Orbit Coupling on the Interaction between Spin States in Spin-Crossover Systems"
Chem. Eur. J. 2018, 24, 5146-5152 [abstract]
DOI: 10.1002/chem.201704854

C. Wegeberg, F.R. Lauritsen, C. Frandsen, S. Mørup, W.R. Browne, and C.J. McKenzie
"Directing a Non-Heme Iron(III)-Hydroperoxide Species on a Trifurcated Reactivity Pathway"
Chem. Eur. J. 2018, 24, 5134-5145 [abstract]
DOI: 10.1002/chem.201704615

P.A.B. Haase, M. Repisky, S. Komorovsky, J. Bendix, and S.P.A. Sauer
"Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6 ]2− and [IrF6 ]2− "
Chem. Eur. J. 2018, 24, 5124-5133 [abstract]
DOI: 10.1002/chem.201704653

V. Krewald, and L. González
"A Valence-Delocalised Osmium Dimer capable of Dinitrogen Photocleavage: Ab Initio Insights into Its Electronic Structure"
Chem. Eur. J. 2018, 24, 5112-5123 [abstract]
DOI: 10.1002/chem.201704651

H. Kurz, C. Lochenie, K.G. Wagner, S. Schneider, M. Karg, and B. Weber
"Synthesis and Optical Properties of Phenanthroline-Derived Schiff Base-Like Dinuclear RuII -NiII Complexes"
Chem. Eur. J. 2018, 24, 5100-5111 [abstract]
DOI: 10.1002/chem.201704632

2018.27. #STSM paper (#38408)
A. Conte-Daban, V. Ambike, R. Guillot, N. Delsuc, C. Policar, and C. Hureau
"A Metallo Pro-Drug to Target CuII in the Context of Alzheimer's Disease"
Chem. Eur. J. 2018, 24, 5095-5099 [abstract]
DOI: 10.1002/chem.201706049

L. Wang, M. Zlatar, F. Vlahovic, S. Demeshko, C. Philouze, F. Molton, F. Meyer, C. Duboc, M. Gruden, and M. Gennari
"Experimental and Theoretical Identification of the Origin of Magnetic Anisotropy in Intermediate Spin Ground State Iron(III) Complexes."
Chem. Eur. J. 2018, 24, 5091-5094 [abstract]
DOI: 10.1002/chem.201705989

Y. Ren, K. Cheaib, J. Jacquet, H. Vezin, L. Fensterbank, M. Orio, S. Blanchard, and M. Desage-El Murr
"Copper-Catalyzed Aziridination with Redox-Active Ligands: Molecular Spin Catalysis"
Chem. Eur. J. 2018, 24, 5086-5090 [abstract]
DOI: 10.1002/chem.201705649

P.V. Bernhardt, J.K. Bilyj, V. Brosius, D. Chernyshov, R.J. Deeth, M. Foscato, V.R. Jensen, N. Mertes, M.J. Riley, and K.W. Törnroos
"Spin Crossover in a Hexaamineiron(II) Complex: Experimental Confirmation of a Computational Prediction"
Chem. Eur. J. 2018, 24, 5082-5085 [abstract]
DOI: 10.1002/chem.201705439

E. Andris, R. Navrátil, J. Jašík, G. Sabenya, M. Costas, M. Srnec, and J. Roithová
"Detection of Indistinct Fe−N Stretching Bands in Iron(V) Nitrides by Photodissociation Spectroscopy"
Chem. Eur. J. 2018, 24, 5078-5081 [abstract]
DOI: 10.1002/chem.201705307

L. Uribe, G. Diezemann, J. Gauss, J.P. Morth, and M. Cascella
"Structural Origin of Metal Specificity in Isatin Hydrolase fromLabrenzia aggregata Investigated by Computer Simulations"
Chem. Eur. J. 2018, 24, 5074-5077 [abstract]
DOI: 10.1002/chem.201705159

F. Vlahovic, M. Gruden, and M. Swart
"Rotating Iron and Titanium Sandwich Complexes"
Chem. Eur. J. 2018, 24, 5070-5073 [abstract]
DOI: 10.1002/chem.201704829

S. Zerdane, E. Collet, X. Dong, S.F. Matar, H.F. Wang, C. Desplanches, G. Chastanet, M. Chollet, J.M. Glownia, H.T. Lemke, M. Lorenc, and M. Cammarata
"Electronic and Structural Dynamics During the Switching of the Photomagnetic Complex [Fe(L222 N5 )(CN)2 ]"
Chem. Eur. J. 2018, 24, 5064-5069 [abstract]
DOI: 10.1002/chem.201704746

C. Esmieu, M. Orio, J. Mangue, J. Pécaut, S. Ménage, and S. Torelli
"Valence Localization at a Bio-inspired Mixed-Valent {Cu2 S}2+ Motif upon Solvation in Acetonitrile: Effect on Nitrous Oxide Reductase (N2 Or) Activity"
Chem. Eur. J. 2018, 24, 5060-5063 [abstract]
DOI: 10.1002/chem.201704737

I. Capel Berdiell, R. Kulmaczewski, O. Cespedes, and M.A. Halcrow
"An Incomplete Spin Transition Associated with aZ ′=1→Z ′=24 Crystallographic Symmetry Breaking"
Chem. Eur. J. 2018, 24, 5055-5059 [abstract]
DOI: 10.1002/chem.201704896

D. Vidal, G. Olivo, and M. Costas
"Controlling Selectivity in Aliphatic C−H Oxidation through Supramolecular Recognition"
Chem. Eur. J. 2018, 24, 5042-5054 [abstract]
DOI: 10.1002/chem.201704852

R. Bonetta
"Potential Therapeutic Applications of MnSODs and SOD-Mimetics"
Chem. Eur. J. 2018, 24, 5032-5041 [abstract]
DOI: 10.1002/chem.201704561

C.A. Gaggioli, L. Belpassi, F. Tarantelli, J.N. Harvey, and P. Belanzoni
"Spin-Forbidden Reactions: Adiabatic Transition States Using Spin-Orbit Coupled Density Functional Theory"
Chem. Eur. J. 2018, 24, 5006-5015 [abstract]
DOI: 10.1002/chem.201704608

K. Ray, and C. Duboc
"ECOSTBio: Explicit Control Over Spin States in Technology and Biochemistry"
Chem. Eur. J. 2018, 24, 5003-5005 [abstract]
DOI: 10.1002/chem.201801041

2018.13. #STSM paper (#38503)
J. Chen, A. Draksharapu, M. Gruden, S. Stepanovic, and W.R. Browne
"A non-heme iron photocatalyst for light driven aerobic oxidation of methanol"
Angew. Chem. Int. Ed. 2018, 57, 3207-3211 [abstract] #OpenAccess
DOI: 10.1002/anie.201712678

M.L. Merlini, G.J.P. Britovsek, M. Swart, and P. Belanzoni
"Understanding the Catalase-Like Activity of a Bioinspired Manganese(II) Complex with a Pentadentate NSNSN Ligand Framework. A Computational Insight into the Mechanism"
ACS Catal. 2018, 8, 2944-2958 [abstract]
DOI: 10.1021/acscatal.7b03559

S. Mai, F. Plasser, J. Dorn, M. Fumanal, C. Daniel, and L. González
"Quantitative wave function analysis for excited states of transition metal complexes"
Coord. Chem. Rev. 2018, 361, 74-97 [abstract]
DOI: 10.1016/j.ccr.2018.01.019

L. Cao, O. Caldararu, A.C. Rosenzweig, and U. Ryde
"Quantum Refinement Does Not Support Dinuclear Copper Sites in Crystal Structures of Particulate Methane Monooxygenase"
Angew. Chem. Int. Ed. 2018, 57, 162-166 [abstract]
DOI: 10.1002/anie.201708977

M. Seifried, C. Knoll, J. Welch, D. Müller, and P. Weinberger
"Unsaturated Aryl and Heteroaryl N1-Tetrazoles from 1-Allyl-1H-tetrazole"
Synthesis 2018, 50, 1007-1014 [abstract]
DOI: 10.1055/s-0036-1591879

2018.08. #STSM-paper (#37566)
M.R. Milenković, B. Čobeljić, K. Andjelkovic, and I. Turel
"Molecular structures and spin-states of pseudohalide metal complexes with hydrazones of Girard's T reagent"
Eur. J. Inorg. Chem. 2018, 2018, 838-846 [abstract]
DOI: 10.1002/ejic.201701387

V. Smeets, M. Wolff, J.A. Wolny, V. Schünemann, M.M. Dîrtu, J. Ge, J. Vanacken, V. Moshchalkov, and Y. Garcia
"Spin State Crossover, Vibrational, Computational, and Structural Studies of FeII 1-Isopropyl-1H -tetrazole Derivatives"
Eur. J. Inorg. Chem. 2018, 2018, 394-413 [abstract]
DOI: 10.1002/ejic.201700981

G. Alcover-Fortuny, J. Wu, R. Caballol, and C. de Graaf
"Quantum Chemical Study of the Inter Ligand Electron Transfer in Ru Polypyridyl Complexes"
J. Phys. Chem. A 2018, 122, 1114-1123 [abstract]
DOI: 10.1021/acs.jpca.7b11422

C. Sousa, M. Llunell, A. Domingo, and C. de Graaf
"Theoretical evidence for the direct3 MLCT-HS deactivation in the light-induced spin crossover of Fe(ii )–polypyridyl complexes"
Phys. Chem. Chem. Phys. 2018, 20, 2351-2355 [abstract]
DOI: 10.1039/c7cp08098k

G. Dong, U. Ryde, H.J. Aa. Jensen, and E.D. Hedegård
"Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory"
Phys. Chem. Chem. Phys. 2018, 20, 794-801 [abstract]
DOI: 10.1039/c7cp06767d

E. Ferentinos, S. Chatziefthimiou, A. Boudalis, M. Pissas, G. Mathies, P. Gast, E. Groenen, Y. Sanakis, and P. Kyritsis
"The [Fe[(SePPh2)2N]2] complex revisited: X-ray crystallography, magnetometry, high-frequency EPR and Mössbauer studies reveal its tetrahedral FeIISe4 coordination sphere"
Eur. J. Inorg. Chem. 2018, 2018, 713-721 [abstract]
DOI: 10.1002/ejic.201701459

P. Pirovano, A.R. Berry, M. Swart, and A.R. McDonald
"Indirect evidence for a NiIII –oxyl oxidant in the reaction of a NiII complex with peracid"
Dalton Trans. 2018, 47, 246-250 [abstract]
DOI: 10.1039/c7dt03316h

2018.01. #STSM-paper (#37566)
M.Č. Romanović, M.R. Milenković, A. Pevec, I. Turel, V. Spasojević, S. Grubišić, D. Radanović, K. Anđelković, and B. Čobeljić
"Crystal structures, magnetic properties and DFT study of cobalt(II) azido complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard’s T reagent"
Polyhedron 2018, 139, 142-147 [abstract]
DOI: 10.1016/j.poly.2017.10.018


E. Andris, R. Navrátil, J. Jašík, T. Terencio, M. Srnec, M. Costas, and J. Roithová
"Chasing the Evasive Fe═O Stretch and the Spin State of the Iron(IV)–Oxo Complexes by Photodissociation Spectroscopy"
J. Am. Chem. Soc. 2017, 139, 2757-2765 [abstract]
DOI: 10.1021/jacs.6b12291

H. Ramanantoanina, and C. Daul
"Electronic fine structure calculation of metal complexes with three-open-shell s, d, and p configurations"
J Mol Model 2017, 23, ASAP- [abstract]
DOI: 10.1007/s00894-017-3413-x

N. Ségaud, C. De Thomasson, C. Daverat, K. Sénéchal-David, A. Dos Santos, V. Steinmetz, P. Maître, J. Rebilly, F. Banse, and O. Reinaud
"Mimicking the Regulation Step of Fe-Monooxygenases: Allosteric Modulation of FeIV -Oxo Formation by Guest Binding in a Dinuclear ZnII -FeII Calix[6]arene-Based Funnel Complex"
Chem. Eur. J. 2017, 23, 2894-2906 [abstract]
DOI: 10.1002/chem.201605248

M. Desage-El Murr, L. Fensterbank, and C. Ollivier
"Iron and Single Electron Transfer: All is in the Ligand"
Isr. J. Chem. 2017, 57, 1160-1169 [abstract]
DOI: 10.1002/ijch.201700061

D. Müller, C. Knoll, and P. Weinberger
"Microwave alkylation of lithium tetrazolate"
Monatsh Chem 2017, 148, 131-137 [abstract]
DOI: 10.1007/s00706-016-1867-7

U. Ryde
"How Many Conformations Need To Be Sampled To Obtain Converged QM/MM Energies? The Curse of Exponential Averaging"
J. Chem. Theory Comput. 2017, 13, 5745-5752 [abstract]
DOI: 10.1021/acs.jctc.7b00826

S. Mai, F. Plasser, M. Pabst, F. Neese, A. Köhn, and L. González
"Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method"
The Journal of Chemical Physics 2017, 147, 184109- [abstract]
DOI: 10.1063/1.4999687

M. Spivak, V. Arcisauskaite, X. López, J.E. McGrady, and C. de Graaf
"A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains"
Dalton Trans. 2017, 46, 6202-6211 [abstract]
DOI: 10.1039/c7dt01096f

J. Casellas, G. Alcover-Fortuny, C. de Graaf, and M. Reguero
"Phenylazopyridine as Switch in Photochemical Reactions. A Detailed Computational Description of the Mechanism of Its Photoisomerization"
Materials 2017, 10, 1342- [abstract]
DOI: 10.3390/ma10121342

I. Šalitroš, O. Fuhr, M. Gál, M. Valášek, and M. Ruben
"Photoisomerization of Bis(tridentate) 2,6-Bis(1H -pyrazol-1-yl)pyridine Ligands Exhibiting a Multi-anthracene Skeleton"
Chem. Eur. J. 2018, 23, 10100-10109 [abstract]
DOI: 10.1002/chem.201700825

2017.58. #STSM-paper (#34875)
A.N. Georgopoulou, K. Al-Ameed, A.K. Boudalis, D.F. Anagnostopoulos, V. Psycharis, J.E. McGrady, Y. Sanakis, and C.P. Raptopoulou
"Site preferences in hetero-metallic [Fe9−x Nix ] clusters: a combined crystallographic, spectroscopic and theoretical analysis"
Dalton Trans. 2017, 46, 12835-12844 [abstract]
DOI: 10.1039/c7dt02930f

M. Spivak, V. Arcisauskaite, X. López, and C. de Graaf
"Backbone flexibility of extended metal atom chains.Ab initio molecular dynamics for Cr3 (dpa)4 X2 (X = NCS, CN, NO3 ) in gas and crystalline phases"
Dalton Trans. 2017, 46, 15487-15493 [abstract]
DOI: 10.1039/c7dt03520a

T. Corona, S.K. Padamati, F. Acuña-Parés, C. Duboc, W.R. Browne, and A. Company
"Trapping of superoxido cobalt and peroxido dicobalt species formed reversibly from CoII and O2 "
Chem. Commun. 2017, 53, 11782-11785 [abstract]
DOI: 10.1039/c7cc05904c

C. Sousa, C. de Graaf, A. Rudavskyi, and R. Broer
"Theoretical Study of the Light-Induced Spin Crossover Mechanism in [Fe(mtz)6 ]2+ and [Fe(phen)3 ]2+ "
J. Phys. Chem. A 2017, 121, 9720-9727 [abstract]
DOI: 10.1021/acs.jpca.7b10687

Z. Mazloomi, R. Pretorius, O. Pàmies, M. Albrecht, and M. Diéguez
"Triazolylidene Iridium Complexes for Highly Efficient and Versatile Transfer Hydrogenation of C═O, C═N, and C═C Bonds and for Acceptorless Alcohol Oxidation"
Inorg. Chem. 2017, 56, 11282-11298 [abstract]
DOI: 10.1021/acs.inorgchem.7b01707

F. Gennarini, R. David, I. López, Y. Le Mest, M. Réglier, C. Belle, A. Thibon-Pourret, H. Jamet, and N. Le Poul
"Influence of Asymmetry on the Redox Properties of Phenoxo- and Hydroxo-Bridged Dicopper Complexes: Spectroelectrochemical and Theoretical Studies"
Inorg. Chem. 2017, 56, 7707-7719 [abstract]
DOI: 10.1021/acs.inorgchem.7b00338

S. Amabilino, and R.J. Deeth
"DFT Analysis of Spin Crossover in Mn(III) Complexes: Is a Two-ElectronS = 2 toS = 0 Spin Transition Feasible?"
Inorg. Chem. 2017, 56, 2602-2613 [abstract]
DOI: 10.1021/acs.inorgchem.6b02793

R. Kulmaczewski, E. Trzop, L.J. Kershaw Cook, E. Collet, G. Chastanet, and M.A. Halcrow
"The role of symmetry breaking in the structural trapping of light-induced excited spin states"
Chem. Commun. 2017, 53, 13268-13271 [abstract]
DOI: 10.1039/c7cc07990g

F. Mecozzi, J.J. Dong, P. Saisaha, and W.R. Browne
"Oxidation of Vicinal Diols to α-Hydroxy Ketones with H2 O2 and a Simple Manganese Catalyst"
Eur. J. Org. Chem. 2017, 2017, 6919-6925 [abstract] #OpenAccess
DOI: 10.1002/ejoc.201701314

C. Rajnák, B. Schäfer, I. Šalitroš, O. Fuhr, M. Ruben, and R. Boča
"Influence of the charge of the complex unit on the SCO properties in pyrazolyl-pyridinyl-benzimidazole based Fe(II) complexes"
Polyhedron 2017, 135, 189-194 [abstract]
DOI: 10.1016/j.poly.2017.06.035

L. Pogány, J. Moncol, J. Pavlik, and I. Šalitroš
"Series of high spin mononuclear iron(iii ) complexes with Schiff base ligands derived from 2-hydroxybenzophenones"
New J. Chem. 2017, 41, 5904-5915 [abstract]
DOI: 10.1039/c7nj00617a

F. Gennarini, A. Kochem, J. Isaac, A. Mansour, I. López, Y. Le Mest, A. Thibon-Pourret, B. Faure, H. Jamet, N. Le Poul, C. Belle, A.J. Simaan, and M. Réglier
"Effect of ligand exchange on the one-electron oxidation process of alkoxo or phenoxo bridged binuclear copper(II) complexes"
Inorg. Chim. Acta 2017, 481, 113-119 [abstract]
DOI: 10.1016/j.ica.2017.09.067

M. Eckshtain-Levi, R. Lavi, H. Arora, M. Orio, and L. Benisvy
"Tuning the locus of oxidation in Cu-diamido-diphenoxo complexes: From Cu(III) to Cu(II)-phenoxyl radical"
Inorg. Chim. Acta 2017, 481, 143-150 [abstract]
DOI: 10.1016/j.ica.2017.09.049

K. Cheaib, C. Herrero, R. Guillot, F. Banse, J. Mahy, and F. Avenier
"Imidazolidine Ring Cleavage upon Complexation with First-Row Transition Metals"
Eur. J. Inorg. Chem. 2017, 2017, 3884-3891 [abstract]
DOI: 10.1002/ejic.201700605

L. Cao, O. Caldararu, and U. Ryde
"Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement"
J. Phys. Chem. B 2017, 121, 8242-8262 [abstract]
DOI: 10.1021/acs.jpcb.7b02714

S.D. Hallaert, M.L. Bols, P. Vanelderen, R.A. Schoonheydt, B.F. Sels, and K. Pierloot
"Identification of α-Fe in High-Silica Zeolites on the Basis of ab Initio Electronic Structure Calculations"
Inorg. Chem. 2017, 56, 10681-10690 [abstract]
DOI: 10.1021/acs.inorgchem.7b01653

S. Radi, M. El-Massaoudi, H. Benaissa, N.N. Adarsh, M. Ferbinteanu, E. Devlin, Y. Sanakis, and Y. Garcia
"Crystal engineering of a series of complexes and coordination polymers based on pyrazole-carboxylic acid ligands"
New J. Chem. 2017, 41, 8232-8241 [abstract]
DOI: 10.1039/c7nj01714f

S. Shova, A. Vlad, M. Cazacu, J. Krzystek, L. Bucinsky, M. Breza, D. Darvasiová, P. Rapta, J. Cano, J. Telser, and V.B. Arion
"A five-coordinate manganese(iii ) complex of a salen type ligand with a positive axial anisotropy parameter D"
Dalton Trans. 2017, 46, 11817-11829 [abstract] #OpenAccess
DOI: 10.1039/c7dt01809f

E.D. Hedegård, and U. Ryde
"Targeting the reactive intermediate in polysaccharide monooxygenases"
J. Biol. Inorg. Chem. 2017, 22, 1029-1037 [abstract] #OpenAccess
DOI: 10.1007/s00775-017-1480-1

M. Retegan, and D.A. Pantazis
"Differences in the Active Site of Water Oxidation among Photosynthetic Organisms"
J. Am. Chem. Soc. 2017, 139, 14340-14343 [abstract]
DOI: 10.1021/jacs.7b06351

J. Jacquet, K. Cheaib, Y. Ren, H. Vezin, M. Orio, S. Blanchard, L. Fensterbank, and M. Desage-El Murr
"Circumventing Intrinsic Metal Reactivity: Radical Generation with Redox-Active Ligands"
Chem. Eur. J. 2017, 23, 15030-15034 [abstract]
DOI: 10.1002/chem.201704049

I. Monte-Pérez, S. Kundu, A. Chandra, K.E. Craigo, P. Chernev, U. Kuhlmann, H. Dau, P. Hildebrandt, C. Greco, C. Van Stappen, N. Lehnert, and K. Ray
"Temperature Dependence of the Catalytic Two- versus Four-Electron Reduction of Dioxygen by a Hexanuclear Cobalt Complex"
J. Am. Chem. Soc. 2017, 139, 15033-15042 [abstract]
DOI: 10.1021/jacs.7b07127

I. Monte Pérez, X. Engelmann, Y-M. Lee, M. Yoo, K. Elumalai, E.R. Farquhar, E. Bill, J. England, W. Nam, M. Swart and K. Ray
"A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3O Macrocylic Ligand"
Angew. Chem. Int. Ed. 2017, 56, 14384-14388 [+frontispiece] [abstract]
DOI: 10.1002/anie.201707872

E. Andris, R. Navratil, J. Jasik, G. Sabenya, M. Costas, M. Srnec, and J. Roithová
"Spin State-Controlled Photodissociation of Iron(III) Azide to Iron(V) Nitride Complex"
Angew. Chem. Int. Ed. 2017, 56, 14057-14060 [abstract]
DOI: 10.1002/anie.201707420

2017.34. #STSM-paper (#21136)
S. Stepanović, D. Angelone, M. Gruden, and M. Swart
"The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2 "
Org. Biomol. Chem. 2017, 15, 7860-7868 [abstract] #OpenAccess
DOI: 10.1039/c7ob01814b

M. Natarajan, H. Faujdar, S.M. Mobin, M. Stein, and S. Kaur-Ghumaan
"A mononuclear iron carbonyl complex [Fe(μ-bdt)(CO)2 (PTA)2 ] with bulky phosphine ligands: a model for the [FeFe] hydrogenase enzyme active site with an inverted redox potential"
Dalton Trans. 2017, 46, 10050-10056 [abstract] #OpenAccess
DOI: 10.1039/c7dt01994g

C.A. Gaggioli, L. Belpassi, F. Tarantelli, J. Harvey, and P. Belanzoni
"Ligand effect on the oxidative addition of dioxygen to gold(I)–hydride complexes"
Dalton Trans. 2017, 46, 11679-11690 [abstract]
DOI: 10.1039/C7DT02170D

K.E. Burrows, S.E. McGrath, R. Kulmaczewski, O. Cespedes, S.A. Barrett, and M.A. Halcrow
"Spin States of Homochiral and Heterochiral Isomers of [Fe(PyBox)2 ]2+ Derivatives"
Chem. Eur. J. 2017, 23, 9067-9075 [abstract] #OpenAccess
DOI: 10.1002/chem.201700820

D.A. Safin, A.P. Railliet, K. Robeyns, M.P. Mitoraj, P. Kubisiak, F. Sagan, and Y. Garcia
"Complexes and salts of the nitrogen-rich triazole–tetrazole hybrid ligand with alkali and alkaline earth metal cations: experimental and theoretical findings"
New J. Chem. 2017, 41, 6210-6218 [abstract]
DOI: 10.1039/c7nj01391d

K.S. Kumar, I. Šalitroš, E. Moreno-Pineda, and M. Ruben
"Spacer type mediated tunable spin crossover (SCO) characteristics of pyrene decorated 2,6-bis(pyrazol-1-yl)pyridine (bpp) based Fe(ii ) molecular spintronic modules"
Dalton Trans. 2017, 46, 9765-9768 [abstract]
DOI: 10.1039/C7DT02219K

N.N. Adarsh, M.M. Dîrtu, A. Rotaru, and Y. Garcia
"57Fe Mössbauer spectroscopy study of a 2D spin transition coordination polymer built from a tris-1R-tetrazole ligand"
Hyperfine Interact 2017, 238, 60 [abstract]
DOI: 10.1007/s10751-017-1431-9

A.V. Silva, and R.O. Louro
"Biomolecular NMR Assignment: Illustration Using the Heme Signals in Horse Cytochromec "
J. Chem. Educ. 2017, 94, 1280-1284 [abstract]
DOI: 10.1021/acs.jchemed.7b00123

I. Capel Berdiell, R. Kulmaczewski, and M.A. Halcrow
"Iron(II) Complexes of 2,4-Dipyrazolyl-1,3,5-triazine Derivatives—The Influence of Ligand Geometry on Metal Ion Spin State"
Inorg. Chem. 2017, 56, 8817-8828 [abstract]
DOI: 10.1021/acs.inorgchem.7b00699

N. El Bakkali-Tahéri, S. Tachon, M. Orio, S. Bertaina, M. Martinho, V. Robert, M. Réglier, T. Tron, P. Dorlet, and A.J. Simaan
"Characterization of Cu(II)-reconstituted ACC Oxidase using experimental and theoretical approaches"
Arch. Biochem. Biophys. 2017, 623-624, 31-41 [abstract]
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A. Timmins, M. Saint-Andr?, and S.P. de Visser
"Understanding how prolyl-4-hydroxylase structure steers a ferryl oxidant toward scission of a strong C-H bond."
J. Am. Chem. Soc. 2017, 139, 9855-9866 [abstract]
DOI: 10.1021/jacs.7b02839

G. Sabenya, L. Lazaro, I. Gamba, V. Martin-Diaconescu, E. Andris, T. Weyhermüller, F. Neese, J. Roithova, E. Bill, J. Lloret-Fillol, and M. Costas
"Generation, spectroscopic and chemical characterization of an octahedral iron (V) – nitrido species with a neutral ligand platform"
J. Am. Chem. Soc. 2017, 139, 9168-9177 [abstract]
DOI: 10.1021/jacs.7b00429

A.S. Faponle, F.P. Seebeck, and S.P. de Visser
"Sulfoxide synthase versus cysteine dioxygenase reactivity in a nonheme iron enzyme."
J. Am. Chem. Soc. 2017, 139, 9259-9270 [abstract]
DOI: 10.1021/jacs.7b04251

2017.21. #STSM-paper (#29045)
S.K. Padamati, D. Angelone, A. Draksharapu, G. Primi, D.J. Martin, M. Tromp, M. Swart, and W.R. Browne
"Transient Formation and Reactivity of a High Valent Nickel(IV) Oxido Complex"
J. Am. Chem. Soc. 2017, 139, 8718-8724 [abstract] #OpenAccess
DOI: 10.1021/jacs.7b04158

C. Kupper, B. Mondal, J. Serrano-Plana, I. Klawitter, F. Neese, M. Costas, S. Ye, and F. Meyer
"Non-Classical Single-State Reactivity of an Oxo-Iron(IV) Complex Confined to Triplet Pathways"
J. Am. Chem. Soc. 2017, 139, 8939-8949 [abstract]
DOI: 10.1021/jacs.7b03255

2017.19. #STSM-paper (#34962)
D. Brazzolotto, F.G. Cantú Reinhard, J. Smith-Jones, M. Retegan, L. Amidani, A.S. Faponle, K. Ray, C. Philouze, S.P. de Visser, M. Gennari, and C. Duboc
"A High-Valent Non-Heme μ-Oxo Manganese(IV) Dimer Generated from a Thiolate-Bound Manganese(II) Complex and Dioxygen"
Angew. Chem. Int. Ed. 2017, 56, 8211-8215 [abstract]
DOI: 10.1002/anie.201703215

E.A. Buvaylo, V.N. Kokozay, O.Y. Vassilyeva, B.W. Skelton, A. Ozarowski, J. Titiš, B. Vranovičová, and R. Boča
"Field-Assisted Slow Magnetic Relaxation in a Six-Coordinate Co(II)–Co(III) Complex with Large Negative Anisotropy"
Inorg. Chem. 2017, 56, 6999-7009 [abstract]
DOI: 10.1021/acs.inorgchem.7b00605

S. Paul, F. Neese, and D.A. Pantazis
"Structural models of the biological oxygen-evolving complex: achievements, insights, and challenges for biomimicry"
Green Chem. 2017, 19, 2309-2325 [abstract] #OpenAccess
DOI: 10.1039/c7gc00425g

S. Paul, N. Cox, and D.A. Pantazis
"What Can We Learn from a Biomimetic Model of Nature’s Oxygen-Evolving Complex?"
Inorg. Chem. 2017, 56, 3875-3888 [abstract]
DOI: 10.1021/acs.inorgchem.6b02777

E.D. Hedegård, and U. Ryde
"Multiscale Modelling of Lytic Polysaccharide Monooxygenases"
ACS Omega 2017, 2, 536-545 [abstract] #OpenAccess
DOI: 10.1021/acsomega.6b00521

2017.14. #STSM-paper (#30814)
G. Dong, Q.M. Phung, S.D. Hallaert, K. Pierloot, and U. Ryde
"H2 binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methods"
Phys. Chem. Chem. Phys. 2017, 19, 10590-10601 [abstract] #OpenAccess
DOI: 10.1039/C7CP01331K

2017.13. #STSM-paper (#21782 and #21775)
E. Broclawik, K. Góra-Marek, M. Radoń, T. Bučko, and A. Stępniewski
"The dependence on ammonia pretreatment of N−O activation by Co(II) sites in zeolites: a DFT and ab initio molecular dynamics study"
J Mol Model 2017, 23, 160 [abstract] #OpenAccess
DOI: 10.1007/s00894-017-3322-z

X. Li, V. Postils, W. Sun, A.S. Faponle, M. Solà, Y. Wang, W. Nam, and S.P. de Visser
"Reactivity Patterns of (Protonated) Compound II and Compound I of Cytochrome P450: Which is the Better Oxidant?"
Chem. Eur. J. 2017, 23, 6406-6418 [abstract]
DOI: 10.1002/chem.201700363

P. Comba, M. Enders, M. Großhauser, M. Hiller, D. Müller, and H. Wadepohl
"Solution and solid state structures and magnetism of a series of linear trinuclear compounds with a hexacoordinate LnIII and two terminal NiII centers"
Dalton Trans. 2017, 46, 138-149 [abstract]
DOI: 10.1039/c6dt03488h

F. Peccati, S. Mai, and L. González
"Insights into the deactivation of 5-bromouracil after ultraviolet excitation"
Phil. Trans. R. Soc. A 2017, 375, 20160202- [abstract]
DOI: 10.1098/rsta.2016.0202

K. Pierloot, Q.M. Phung, and A. Domingo
"Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory"
J. Chem. Theory Comput. 2017, 13, 537-553 [abstract]
DOI: 10.1021/acs.jctc.6b01005

M. Seifried, C. Knoll, G. Giester, J.M. Welch, D. Müller, and P. Weinberger
"Aryl and heteroaryl N1- tetrazoles via ligand-free Suzuki-reaction under aerobic, aqueous conditions"
Eur. J. Org. Chem. 2017, 2017, 2416-2424 [abstract]
DOI: 10.1002/ejoc.201700105

G. Dong, and U. Ryde
"Effect of the protein ligand in DMSO reductase studied by computational methods"
J. Inorg. Biochem. 2017, 171, 45-51 [abstract]
DOI: 10.1016/j.jinorgbio.2017.03.004

M.Č. Romanović, B.R. Čobeljić, A. Pevec, I. Turel, V. Spasojević, A.A. Tsaturyan, I.N. Shcherbakov, K.K. Anđelković, M. Milenković, D. Radanović, and M.R. Milenković
"Synthesis, crystal structure, magnetic properties and DFT study of dinuclear Ni(II) complex with the condensation product of 2-quinolinecarboxaldehyde and Girard’s T reagent"
Polyhedron 2017, 128, 30-37 [abstract]
DOI: 10.1016/j.poly.2017.02.039

S. Mai, M. Richter, P. Marquetand, and L. González
"The DNA nucleobase thymine in motion – Intersystem crossing simulated with surface hopping"
Chemical Physics 2017, 482, 9-15 [abstract]
DOI: 10.1016/j.chemphys.2016.10.003

T. Straistari, J. Fize, S. Shova, M. Réglier, V. Artero, and M. Orio
"A Thiosemicarbazone-Nickel(II) Complex as Efficient Electrocatalyst for Hydrogen Evolution"
ChemCatChem 2017, 9, 2262-2268 [abstract]
DOI: 10.1002/cctc.201600967

A. Petrenko and M. Stein
"Distal [FeS]-Cluster Coordination in [NiFe]-Hydrogenase Facilitates Intermolecular Electron Transfer"
Int. J. Mol. Sci. 2017, 18, 100 [abstract] #OpenAccess
DOI: 10.3390/ijms18010100

E.V. Govor, K. Al-Ameed, I. Chakraborty, C.S. Coste, O. Govor, Y. Sanakis, J.E. McGrady, and R.G. Raptis
"A Redox-Induced Spin-State Cascade in a Mixed-Valent Fe33 -O) Triangle"
Angew. Chem. Int. Ed. 2017, 56, 582-586 [abstract]
DOI: 10.1002/anie.201610534

2017.01. #STSM-paper (#29045)
D. Unjaroen, M. Swart, and W.R. Browne
"Electrochemical Polymerization of Iron(III) Polypyridyl Complexes through C–C Coupling of Redox Non-innocent Phenolato Ligands"
Inorg. Chem. 2017, 56, 470-479 [abstract]
DOI: 10.1021/acs.inorgchem.6b02378


R. Oliveira, W. Zouari, C. Herrero, F. Banse, B. Schöllhorn, C. Fave, and E. Anxolabéhère-Mallart
"Characterization and Subsequent Reactivity of an Fe-Peroxo Porphyrin Generated by Electrochemical Reductive Activation of O2 "
Inorg. Chem. 2016, 55, 12204-12210 [abstract]
DOI: 10.1021/acs.inorgchem.6b01804

M. Swart and M. Gruden
"Spinning around in transition-metal chemistry"
Acc. Chem. Res. 2016, 49, 2690-2697 [abstract] #OpenAccess
DOI: 10.1021/acs.accounts.6b00271

F.G. Cantú Reinhard, M.A. Sainna, P. Upadhyay, G.A. Balan, D. Kumar, S. Fornarini, M.E. Crestoni, and S.P. de Visser
"A Systematic Account on Aromatic Hydroxylation by a Cytochrome P450 Model Compound I: A Low-Pressure Mass Spectrometry and Computational Study"
Chem. Eur. J. 2016, 22, 18608-18619 [abstract]
DOI: 10.1002/chem.201604361

O. Cuzan, A. Kochem, A.J. Simaan, S. Bertaina, B. Faure, V. Robert, S. Shova, M. Giorgi, M. Maffei, M. Réglier, and M. Orio
"Oxidative DNA Cleavage Promoted by a Phenoxyl-Radical Copper(II) Complex"
Eur. J. Inorg. Chem. 2016, 2016, 5575-5584 [abstract]
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V. Krewald, and D.A. Pantazis
"Understanding and tuning the properties of redox-accumulating manganese helicates"
Dalton Trans. 2016, 45, 18900-18908 [abstract]
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N. Levesanos, W.P.R. Liyanage, E. Ferentinos, G. Raptopoulos, P. Paraskevopoulou, Y. Sanakis, A. Choudhury, P. Stavropoulos, M. Nath, and P. Kyritsis
"Investigating the Structural, Spectroscopic, and Electrochemical Properties of [Fe{(EPi Pr2 )2 N}2 ] (E = S, Se) and the Formation of Iron Selenides by Chemical Vapor Deposition"
Eur. J. Inorg. Chem. 2016, 2016, 5332-5339 [abstract]
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G. Dong, and U. Ryde
"O2 Activation in Salicylate 1,2-Dioxygenase: A QM/MM Study Reveals the Role of His162"
Inorg. Chem. 2016, 55, 11727-11735 [abstract]
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S.K. Padamati, A. Draksharapu, D. Unjaroen, and W.R. Browne
"Conflicting Role of Water in the Activation of H2 O2 and the Formation and Reactivity of Non-Heme FeIII –OOH and FeIII –O–FeIII Complexes at Room Temperature"
Inorg. Chem. 2016, 55, 4211-4222 [abstract]
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V. Krewald, F. Neese, and D.A. Pantazis
"Redox potential tuning by redox-inactive cations in nature's water oxidizing catalyst and synthetic analogues"
Phys. Chem. Chem. Phys. 2016, 18, 10739-10750 [abstract]
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M. Retegan, and D.A. Pantazis
"Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications"
Chem. Sci. 2016, 7, 6463-6476 [abstract] #OpenAccess
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2016.50. #STSM-paper (#32392)
S. Ye, C. Kupper, S. Meyer, E. Andris, R. Navrátil, O. Krahe, B. Mondal, M. Atanasov, E. Bill, J. Roithová, F. Meyer, and F. Neese
"Magnetic Circular Dichroism Evidence for an Unusual Electronic Structure of a Tetracarbene–Oxoiron(IV) Complex"
J. Am. Chem. Soc. 2016, 138, 14312-14325 [abstract]
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K. Dankhoff, C. Lochenie, F. Puchtler, and B. Weber
"Solvent Influence on the Magnetic Properties of Iron(II) Spin-Crossover Coordination Compounds with 4,4′-Dipyridylethyne as Linker"
Eur. J. Inorg. Chem. 2016, 2016, 2136-2143 [abstract] #OpenAccess
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A.J. Fitzpatrick, P.N. Martinho, B.J. Gildea, J.D. Holbrey, and G.G. Morgan
"Robust Room Temperature Hysteresis in an FeIII Spin Crossover Metallomesogen"
Eur. J. Inorg. Chem. 2016, 2016, 2025-2029 [abstract]
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C. Maxim, S. Saureu, C. de Graaf, S. Ferlay, M.W. Hosseini, V. Robert, and C. Train
"Amidinium-Containing 2D [MnCr] Dimetallic Oxalate-Based Networks - The Influence on Structure and Magnetism Explored by Combining Experience and Theory"
Eur. J. Inorg. Chem. 2016, 2016, 4185-4193 [abstract]
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J. Jacquet, M. Desage-El Murr, and L. Fensterbank
"Metal-Promoted Coupling Reactions Implying Ligand-Based Redox Changes"
ChemCatChem 2016, 8, 3310-3316 [abstract]
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T.A. Rokob, J. Chalupský, D. Bím, P.C. Andrikopoulos, M. Srnec, and L. Rulíšek
"Mono- and binuclear non-heme iron chemistry from a theoretical perspective"
J Biol Inorg Chem 2016, 21, 619-644 [abstract] #OpenAccess
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D. Unruh, P. Homenya, M. Kumar, R. Sindelar, Y. Garcia, and F. Renz
"Spin state switching of metal complexes by visible light or hard X-rays"
Dalton Trans. 2016, 45, 14008-14018 [abstract]
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T. Zhao, I. Boldog, V. Spasojevic, A. Rotaru, Y. Garcia, and C. Janiak
"Solvent-triggered relaxative spin state switching of [Fe(HB(pz)3 )2 ] in a closed nano-confinement of NH2 -MIL-101(Al)"
J. Mater. Chem. C 2016, 4, 6588-6601 [abstract]
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D. Escudero
"Quantitative prediction of photoluminescence quantum yields of phosphors from first principles"
Chem. Sci. 2016, 7, 1262-1267 [abstract] #OpenAccess
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V. Arcisauskaite, D. Fijan, M. Spivak, C.d. Graaf, and J.E. McGrady
"Biradical character in the ground state of [Mn@Si12 ]+ : a DFT and CASPT2 study"
Phys. Chem. Chem. Phys. 2016, 18, 24006-24014 [abstract] #OpenAccess
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M.G. Quesne, D. Senthilnathan, D. Singh, D. Kumar, P. Maldivi, A.B. Sorokin, and S.P. de Visser
"Origin of the Enhanced Reactivity of μ-Nitrido-Bridged Diiron(IV)-Oxo Porphyrinoid Complexes over Cytochrome P450 Compound I"
ACS Catal. 2016, 6, 2230-2243 [abstract] #OpenAccess
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C. Ci, J.J. Carbó, R. Neumann, C.d. Graaf, and J.M. Poblet
"Photoreduction Mechanism of CO2 to CO Catalyzed by a Rhenium(I)–Polyoxometalate Hybrid Compound"
ACS Catal. 2016, 6, 6422-6428 [abstract]
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P. Barman, A.S. Faponle, A.K. Vardhaman, D. Angelone, A. Löhr, W.R. Browne, P. Comba, C.V. Sastri, and S.P. de Visser
"Influence of Ligand Architecture in Tuning Reaction Bifurcation Pathways for Chlorite Oxidation by Non-Heme Iron Complexes"
Inorg. Chem. 2016, 55, 10170-10181 [abstract]
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M.M. Dîrtu, A.D. Naik, A. Rotaru, L. Spinu, D. Poelman, and Y. Garcia
"FeII Spin Transition Materials Including an Amino–Ester 1,2,4-Triazole Derivative, Operating at, below, and above Room Temperature"
Inorg. Chem. 2016, 55, 4278-4295 [abstract]
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G. Alcover-Fortuny, R. Caballol, K. Pierloot, and C. de Graaf
"Role of the Imide Axial Ligand in the Spin and Oxidation State of Manganese Corrole and Corrolazine Complexes"
Inorg. Chem. 2016, 55, 5274-5280 [abstract]
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M. Radoń, K. Gąssowska, J. Szklarzewicz, and E. Broclawik
"Spin-State Energetics of Fe(III) and Ru(III) Aqua Complexes: Accurate ab Initio Calculations and Evidence for Huge Solvation Effects"
J. Chem. Theory Comput. 2016, 12, 1592-1605 [abstract]
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J.A. Isaac, F. Gennarini, I. López, A. Thibon-Pourret, R. David, G. Gellon, B. Gennaro, C. Philouze, F. Meyer, S. Demeshko, Y. Le Mest, M. Réglier, H. Jamet, N. Le Poul, and C. Belle
"Room-Temperature Characterization of a Mixed-Valent μ-Hydroxodicopper(II,III) Complex"
Inorg. Chem. 2016, 55, 8263-8266 [abstract]
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G. Dong, and U. Ryde
"Protonation states of intermediates in the reaction mechanism of [NiFe] hydrogenase studied by computational methods"
J Biol Inorg Chem 2016, 21, 383-394 [abstract]
DOI: 10.1007/s00775-016-1348-9

2016.32. #STSM-paper (#29908)
R. Travieso-Puente, J.O.P. Broekman, M. Chang, S. Demeshko, F. Meyer, and E. Otten
"Spin-Crossover in a Pseudo-tetrahedral Bis(formazanate) Iron Complex"
J. Am. Chem. Soc. 2016, 138, 5503-5506 [abstract] #OpenAccess
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A.S. Faponle, F. Banse, and S.P. de Visser
"Arene activation by a nonheme iron(III)–hydroperoxo complex: pathways leading to phenol and ketone products"
J Biol Inorg Chem 2016, 21, 453-462 [abstract]
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2016.30. #STSM-paper (#32120)
T. Corona, A. Draksharapu, S.K. Padamati, I. Gamba, V. Martin-Diaconescu, F. Acuña-Parés, W.R. Browne, and A. Company
"Rapid Hydrogen and Oxygen Atom Transfer by a High-Valent Nickel–Oxygen Species"
J. Am. Chem. Soc. 2016, 138, 12987-12996 [abstract]
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P. Pirovano, E.R. Farquhar, M. Swart, and A.R. McDonald
"Tuning the Reactivity of Terminal Nickel(III)–Oxygen Adducts for C–H Bond Activation"
J. Am. Chem. Soc. 2016, 138, 14362-14370 [abstract]
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C. Jureschi, J. Linares, A. Rotaru, and Y. Garcia
"Multi-Step in 3D Spin Crossover Nanoparticles Simulated by an Ising Model Using Entropic Sampling Monte Carlo Technique"
Magnetochemistry 2016, 2, 13- [abstract] #OpenAccess
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D. Müller, C. Knoll, M. Seifried, and P. Weinberger
"ATR or transmission—A variable temperature study comparing both techniques using [Fe(3ditz)3](BF4)2 as model system"
Vibrational Spectroscopy 2016, 86, 198-205 [abstract]
DOI: 10.1016/j.vibspec.2016.06.011

A.I. Vicente, A. Joseph, L.P. Ferreira, M. de Deus Carvalho, V.H.N. Rodrigues, M. Duttine, H.P. Diogo, M.E. Minas da Piedade, M.J. Calhorda, and P.N. Martinho
"Dynamic spin interchange in a tridentate Fe(iii ) Schiff-base compound"
Chem. Sci. 2016, 7, 4251-4258 [abstract] #OpenAccess
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S. Realista, A.J. Fitzpatrick, G. Santos, L.P. Ferreira, S. Barroso, L.C.J. Pereira, N.A.G. Bandeira, P. Neugebauer, J. Hrubý, G.G. Morgan, J. van Slageren, M.J. Calhorda, and P.N. Martinho
"A Mn(iii ) single ion magnet with tridentate Schiff-base ligands"
Dalton Trans. 2016, 45, 12301-12307 [abstract]
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C. Duboc
"Determination and prediction of the magnetic anisotropy of Mn ions"
Chem. Soc. Rev. 2016, 45, 5834-5847 [abstract]
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2016.23. #STSM-paper (#32182 #28897)
M. Kafentzi, M. Orio, M. Reglier, S. Yao, U. Kuhlmann, P. Hildebrandt, M. Driess, A.J. Simaan, and K. Ray
"Changing the chemical and physical properties of high valent heterobimetallic bis-(µ-oxido) Cu-Ni complexes by ligand effects"
Dalton Trans. 2016, 45, 15994-16000 [abstract] #OpenAccess
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2016.22. #STSM-paper (#24515)
C.A. Gaggioli, L. Belpassi, F. Tarantelli, D. Zuccaccia, J. Harvey, and P. Belanzoni
"Dioxygen insertion into the gold(I)-hydride bond: spin orbit coupling effects in the spotlight for oxidative addition"
Chem. Sci. 2016, 7, 7034-7039 [abstract] #OpenAccess
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2016.21. #STSM-paper (#26539)
D. Brazzolotto, M. Gennari, N. Queyriaux, T.R. Simmons, J. Pécaut, S. Demeshko, F. Meyer, M. Orio, V. Artero, and C. Duboc
"Nickel-centred proton reduction catalysis in a model of [NiFe] hydrogenase"
Nature Chem 2016, 8, 1054-1060 [abstract]
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C. Esmieu, M. Orio, L. Le Pape, C. Lebrun, J. Pécaut, S. Ménage, and S. Torelli
"Redox-Innocent Metal-Assisted Cleavage of S–S Bond in a Disulfide-Containing Ligand"
Inorg. Chem. 2016, 55, 6208-6217 [abstract]
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I. Šalitroš, O. Fuhr, and M. Ruben
"Solvent-Induced Polymorphism of Iron(II) Spin Crossover Complexes"
Materials 2016, 9, 585- [abstract] #OpenAccess
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B. Schäfer, J. Greisch, I. Faus, T. Bodenstein, I. Šalitroš, O. Fuhr, K. Fink, V. Schünemann, M.M. Kappes, and M. Ruben
"Divergent Coordination Chemistry: Parallel Synthesis of [2×2] Iron(II) Grid-Complex Tauto-Conformers"
Angew. Chem. Int. Ed. 2016, 55, 10881-10885 [abstract] #OpenAccess
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J. Jacquet, P. Chaumont, G. Gontard, M. Orio, H. Vezin, S. Blanchard, M. Desage-El Murr, and L. Fensterbank
"C−N Bond Formation from a Masked High-Valent Copper Complex Stabilized by Redox Non-Innocent Ligands"
Angew. Chem. Int. Ed. 2016, 55, 10712-10716 [abstract]
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C. Kupper, J.A. Rees, S. Dechert, S. DeBeer, and F. Meyer
"Complete Series of {FeNO}8 , {FeNO}7 , and {FeNO}6 Complexes Stabilized by a Tetracarbene Macrocycle"
J. Am. Chem. Soc. 2016, 138, 7888-7898 [abstract]
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M. Halcrow
"The Effect of Ligand Design on Metal Ion Spin State—Lessons from Spin Crossover Complexes"
Crystals 2016, 6, 58 [abstract] #OpenAccess
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C. Jureschi, J. Linares, A. Boulmaali, P. Dahoo, A. Rotaru, and Y. Garcia
"Pressure and Temperature Sensors Using Two Spin Crossover Materials"
Sensors 2016, 16, 187 [abstract] #OpenAccess
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S. Saureu, and C. de Graaf
"TD-DFT study of the light-induced spin crossover of Fe(iii ) complexes"
Phys. Chem. Chem. Phys. 2016, 18, 1233-1244 [abstract]
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D. Gentili, F. Liscio, N. Demitri, B. Schäfer, F. Borgatti, P. Torelli, B. Gobaut, G. Panaccione, G. Rossi, A. Degli Esposti, M. Gazzano, S. Milita, I. Bergenti, G. Ruani, I. Šalitroš, M. Ruben, and M. Cavallini
"Surface induces different crystal structures in a room temperature switchable spin crossover compound"
Dalton Trans. 2016, 45, 134-143 [abstract]
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F. Plasser, M. Ruckenbauer, S. Mai, M. Oppel, P. Marquetand, and L. González
"Efficient and Flexible Computation of Many-Electron Wave Function Overlaps"
J. Chem. Theory Comput. 2016, 12, 1207-1219 [abstract] #OpenAccess
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L.J. Kershaw Cook, R. Kulmaczewski, R. Mohammed, S. Dudley, S.A. Barrett, M.A. Little, R.J. Deeth, and M.A. Halcrow
"A Unified Treatment of the Relationship Between Ligand Substituents and Spin State in a Family of Iron(II) Complexes"
Angew. Chem. Int. Ed. 2016, 55, 4327-4331 [abstract] #OpenAccess
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M. Seifried, C. Knoll, G. Giester, M. Reissner, D. Müller, and P. Weinberger
"Hexakis (propargyl-1H-tetrazole) Iron(II) X2 [X = BF4, ClO4]—Spin Switchable Complexes with Functionalization Potential and the Myth of the Explosive SCO Compound"
Magnetochem. 2016, 2, 12 [abstract] #OpenAccess
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S. Zheng, N.R.M. Reintjens, M.A. Siegler, O. Roubeau, E. Bouwman, A. Rudavskyi, R.W.A. Havenith, and S. Bonnet
"Stabilization of the Low-Spin State in a Mononuclear Iron(II) Complex and High-Temperature Cooperative Spin Crossover Mediated by Hydrogen Bonding"
Chem. Eur. J. 2016, 22, 331-339 [abstract] #OpenAccess
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A.J. Fitzpatrick, S. Stepanovic, H. Müller-Bunz, M. Gruden-Pavlovic, P. Garcia Fernandez, and G.G. Morgan
"Challenges in assignment of orbital populations in a high spin manganese(III) complex"
Dalton Trans. 2016, 45, 6702-6708 [abstract]
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2016.06. #STSM-paper (#24474)
M.G. Quesne, T. Borowski, and S.P. de Visser
"Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs"
Chem. Eur. J. 2016, 22, 2562-2581 [abstract]
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N. Hall, M. Orio, M. Gennari, C. Wills, F. Molton, C. Philouze, G.B. Jameson, M.A. Halcrow, A.G. Blackman, and C. Duboc
"Multifrequency cw-EPR and DFT Studies of an Apparent Compressed Octahedral Cu(II) Complex"
Inorg. Chem. 2016, 55, 1497-1504 [abstract]
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2016.04. #STSM-paper (#25068)
M. Zlatar, M. Gruden, O. Vassilyeva, E. Buvaylo, A. Ponomaryov, S. Zvyagin, J. Wosnitza, J. Krzystek, P. García-Fernández, C. Duboc
"Origin of the zero-field splitting in mononuclear octahedral MnIV complexes: A combined experimental and theoretical investigation"
Inorg. Chem. 2016, 55, 1192-1201 [abstract]
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2016.03. #STSM-paper (#21782 and #21775)
A. Stępniewski, M. Radoń, K. Góra-Marek, and E. Broclawik
"Ammonia-modified Co(ii ) sites in zeolites: spin and electron density redistribution through the CoII –NO bond"
Phys. Chem. Chem. Phys. 2016, 18, 3716-3729 [abstract] #OpenAccess
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D. Brazzolotto, M. Gennari, S. Yu, J. Pécaut, M. Rouzières, R. Clérac, M. Orio, and C. Duboc
"An Experimental and Theoretical Investigation on Pentacoordinated Cobalt(III) Complexes with an IntermediateS= 1 Spin State: How Halide Ligands Affect their Magnetic Anisotropy"
Chem. Eur. J. 2016, 22, 925-933 [abstract] [cover]
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M. Retegan, V. Krewald, F. Mamedov, F. Neese, W. Lubitz, N. Cox, and D.A. Pantazis
"A five-coordinate Mn(iv ) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding"
Chem. Sci. 2016, 7, 72-84 [abstract] #OpenAccess
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C. Jureschi, J. Linares, A. Rotaru, M. Ritti, M. Parlier, M. Dîrtu, M. Wolff, and Y. Garcia
"Pressure Sensor via Optical Detection Based on a 1D Spin Transition Coordination Polymer"
Sensors 2015, 15, 2388-2398 [abstract] #OpenAccess
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M.M. Dîrtu, F. Schmit, A.D. Naik, I. Rusu, A. Rotaru, S. Rackwitz, J.A. Wolny, V. Schünemann, L. Spinu, and Y. Garcia
"Two-Step Spin Transition in a 1D FeII 1,2,4-Triazole Chain Compound"
Chem. Eur. J. 2015, 21, 5843-5855 [abstract]
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B. Pinter, K.T. Smith, M. Kamitani, E.M. Zolnhofer, B.L. Tran, S. Fortier, M. Pink, G. Wu, B.C. Manor, K. Meyer, M. Baik, and D.J. Mindiola
"Cyclo-P3 Complexes of Vanadium: Redox Properties and Origin of the31 P NMR Chemical Shift"
J. Am. Chem. Soc. 2015, 137, 15247-15261 [abstract]
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C. Ducloiset, P. Jouin, E. Paredes, R. Guillot, M. Sircoglou, M. Orio, W. Leibl, and A. Aukauloo
"Monoanionic Dipyrrin-Pyridine Ligands: Synthesis, Structure and Photophysical Properties"
Eur. J. Inorg. Chem. 2015, 2015, 5405-5410 [abstract]
DOI: 10.1002/ejic.201500783

M. Bender, P. Comba, S. Demeshko, M. Großhauser, D. Müller, and H. Wadepohl
"Theoretically Predicted and Experimentally Observed Relaxation Pathways of two Heterodinuclear 3d-4f Complexes"
Z. anorg. allg. Chem. 2015, 641, 2291-2299 [abstract]
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D. Chiruta, C. Jureschi, J. Linares, P.R. Dahoo, Y. Garcia, and A. Rotaru
"On the origin of multi-step spin transition behaviour in 1D nanoparticles"
Eur. Phys. J. B 2015, 88, 233 [abstract]
DOI: 10.1140/epjb/e2015-60340-x

H. Kropp, A. Scheurer, F.W. Heinemann, J. Bendix, and K. Meyer
"Coordination-Induced Spin-State Change in Manganese(V) Complexes: The Electronic Structure of Manganese(V) Nitrides"
Inorg. Chem. 2015, 54, 3562-3572 [abstract]
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K. Ray, F. Heims, M. Schwalbe, and W. Nam
"High-valent metal-oxo intermediates in energy demanding processes: from dioxygen reduction to water splitting"
Curr. Opin. Chem. Biol. 2015, 25, 159-171 [abstract]
DOI: 10.1016/j.cbpa.2015.01.014

A.J. Fitzpatrick, H.M. O'Connor, and G.G. Morgan
"A room temperature spin crossover ionic liquid"
Dalton Trans. 2015, 44, 20839-20842 [abstract]
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G. Alcover-Fortuny, C. de Graaf, and R. Caballol
"Spin-crossover in phenylazopyridine-functionalized Ni–porphyrin: trans–cis isomerization triggered by π–π interactions"
Phys. Chem. Chem. Phys. 2015, 17, 217-225 [abstract]
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S. Mai, P. Marquetand, and L. González
"A general method to describe intersystem crossing dynamics in trajectory surface hopping"
Int. J. Quantum Chem. 2015, 115, 1215-1231 [abstract] #OpenAccess
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A.J. Fitzpatrick, E. Trzop, H. Müller-Bunz, M.M. Dîrtu, Y. Garcia, E. Collet, and G.G. Morgan
"Electronic vs. structural ordering in a manganese(iii ) spin crossover complex"
Chem. Commun. 2015, 51, 17540-17543 [abstract]
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T. Zhao, L. Cuignet, M.M. Dîrtu, M. Wolff, V. Spasojevic, I. Boldog, A. Rotaru, Y. Garcia, and C. Janiak
"Water effect on the spin-transition behavior of Fe(ii ) 1,2,4-triazole 1D chains embedded in pores of MCM-41"
J. Mater. Chem. C 2015, 3, 7802-7812 [abstract] #OpenAccess
DOI: 10.1039/c5tc00311c

M. Gennari, D. Brazzolotto, S. Yu, J. Pécaut, C. Philouze, M. Rouzières, R. Clérac, M. Orio, and C. Duboc
"Effect of the Metal on Disulfide/Thiolate Interconversion: Manganese versus Cobalt"
Chem. Eur. J. 2015, 21, 18770-18778 [abstract]
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S. Samanta, S. Demesko, S. Dechert, and F. Meyer
"A Two-in-one Pincer Ligand and its Diiron(II) Complex Showing Spin State Switching in Solution through Reversible Ligand Exchange"
Angew. Chem. Int. Ed. 2015, 54, 583-587 [abstract]
DOI: 10.1002/anie.201408966

M. Álvarez-Moreno, C. de Graaf, N. López, F. Maseras, J.M. Poblet, and C. Bo
"Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform"
J. Chem. Inf. Model. 2015, 55, 95-103 [abstract]
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S. Mai, P. Marquetand, and L. González
"A Static Picture of the Relaxation and Intersystem Crossing Mechanisms of Photoexcited 2-Thiouracil"
J. Phys. Chem. A 2015, 119, 9524-9533 [abstract] #OpenAccess
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M. Foscato, B.J. Houghton, G. Occhipinti, R.J. Deeth, and V.R. Jensen
"Ring Closure To Form Metal Chelates in 3D Fragment-Based de Novo Design"
J. Chem. Inf. Model. 2015, 55, 1844-1856 [abstract]
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A. Mirats, J. Alí-Torres, L. Rodríguez-Santiago, M. Sodupe, and G. La Penna
"Dioxygen activation in the Cu–amyloid β complex"
Phys. Chem. Chem. Phys. 2015, 17, 27270-27274 [abstract]
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B. Krámos, and J. Oláh
"The mechanism of human aromatase (CYP 19A1) revisited: DFT and QM/MM calculations support a compound I-mediated pathway for the aromatization process"
Struct. Chem. 2015, 26, 279-300 [abstract]
DOI: 10.1007/s11224-014-0545-9

A. Ure, and A. McDonald
"Nucleophilic Reactivity of a Metal-Bound Superoxide Ligand"
Synlett 2015, 26, 2060-2066 [abstract]
DOI: 10.1055/s-0034-1381023

2015.20. #STSM-paper (#27360)
M. Gruden, S. Stepanovic, and M. Swart
"Spin state relaxation of iron complexes: The case for OPBE and S12g"
J. Serb. Chem. Soc. 2015, 80, 1399-1410 [abstract] #OpenAccess
DOI: 10.2298/JSC150611068G

P. Pirovano, E.R. Farquhar, M. Swart, A.J. Fitzpatrick, G.G. Morgan, and A.R. McDonald
"Characterization and Reactivity of a Terminal Nickel(III)-Oxygen Adduct"
Chem. Eur. J. 2015, 21, 3785-3790 [abstract]
DOI: 10.1002/chem.201406485

M. Sallmann, F. Oldenburg, B. Braun, M. Réglier, A.J. Simaan, and C. Limberg
"A Structural and Functional Model for the 1-Aminocyclopropane-1-carboxylic Acid Oxidase"
Angew. Chem. Int. Ed. 2015, 54, 12325-12328 [abstract]
DOI: 10.1002/anie.201502529

2015.17. #STSM-paper (#21541)
T. Corona, F.F. Pfaff, F. Acuña-Parés, A. Draksharapu, C.J. Whiteoak, V. Martin-Diaconescu, J. Lloret-Fillol, W.R. Browne, K. Ray, A. Company
"Reactivity of a nickel(II) bis-amidate complex with HmCPBA: formation of a potent oxidizing species"
Chem. Eur. J. 2015, 21, 15029-15038 [abstract]
DOI: 10.1002/chem.201501841

A. Petrenko, and M. Stein
"Rates and Routes of Electron Transfer of [NiFe]-Hydrogenase in an Enzymatic Fuel Cell"
J. Phys. Chem. B 2015, 119, 13870-13882 [abstract]
DOI: 10.1021/acs.jpcb.5b04208

D. Escudero, W. Thiel, and B. Champagne
"Spectroscopic and second-order nonlinear optical properties of Ruthenium(ii ) complexes: a DFT/MRCI and ADC(2) study"
Phys. Chem. Chem. Phys. 2015, 17, 18908-18912 [abstract]
DOI: 10.1039/C5CP01884F

J. Li, M. Farrokhnia, L. Rulíšek, and U. Ryde
"Catalytic Cycle of Multicopper Oxidases Studied by Combined Quantum- and Molecular-Mechanical Free-Energy Perturbation Methods"
J. Phys. Chem. B 2015, 119, 8268-8284 [abstract]
DOI: 10.1021/acs.jpcb.5b02864

P. Campomanes, U. Rothlisberger, M. Alfonso-Prieto, and C. Rovira
"The Molecular Mechanism of the Catalase-like Activity in Horseradish Peroxidase"
J. Am. Chem. Soc. 2015, 137, 11170-11178 [abstract]
DOI: 10.1021/jacs.5b06796

B. Čobeljić, A. Pevec, S. Stepanović, V. Spasojević, M. Milenković, I. Turel, M. Swart, M. Gruden-Pavlović, K. Adaila, and K. Anđelković
"Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde"
Polyhedron 2015, 89, 271-279 [abstract]
DOI: 10.1016/j.poly.2015.01.024

G. Chauhan, M. Stein, A. Seidel-Morgenstern, K.K. Pant, and K.D. Nigam
"The thermodynamics and biodegradability of chelating agents upon metal extraction"
Chem. Eng. Sci. 2015, 137, 768-785 [abstract]
DOI: 10.1016/j.ces.2015.07.028

M. Sallmann, S. Kumar, P. Chernev, J. Nehrkorn, A. Schnegg, D. Kumar, H. Dau, C. Limberg, and S.P. de Visser
"Structure and Mechanism Leading to Formation of the Cysteine Sulfinate Product Complex of a Biomimetic Cysteine Dioxygenase Model"
Chem. Eur. J. 2015, 21, 7470-7479 [abstract]
DOI: 10.1002/chem.201500644

R. Stan, R. Gaina, C. Enachescu, R. Tanasa, A. Stancu, and R. Bronisz
"Kinetic effects on double hysteresis in spin crossover molecular magnets analyzed with first order reversal curve diagram technique"
J. Appl. Phys. 2015, 117, 17B323- [abstract]
DOI: 10.1063/1.4918961

M. Gennari, D. Brazzolotto, J. Pécaut, M.V. Cherrier, C.J. Pollock, S. DeBeer, M. Retegan, D.A. Pantazis, F. Neese, M. Rouzières, R. Clérac, and C. Duboc
"Dioxygen Activation and Catalytic Reduction to Hydrogen Peroxide by a Thiolate-Bridged Dimanganese(II) Complex with a Pendant Thiol"
J. Am. Chem. Soc. 2015, 137, 8644-8653 [abstract]
DOI: 10.1021/jacs.5b04917

M. Radoń, P. Rejmak, M. Fitta, M. Bałanda, and J. Szklarzewicz
"How can [MoIV (CN)6 ]2− , an apparently octahedral (d)2 complex, be diamagnetic? Insights from quantum chemical calculations and magnetic susceptibility measurements"
Phys. Chem. Chem. Phys. 2015, 17, 14890-14902 [abstract]
DOI: 10.1039/C4CP04863F

M. Radoń
"Role of Spin States in Nitric Oxide Binding to Cobalt(II) and Manganese(II) Porphyrins. Is Tighter Binding Always Stronger?"
Inorg. Chem. 2015, 54, 5634-5645 [abstract]
DOI: 10.1021/ic503109a

M. Foscato, R.J. Deeth, and V.R. Jensen
"Integration of Ligand Field Molecular Mechanics in Tinker"
J. Chem. Inf. Model. 2015, 55, 1282-1290 [abstract]
DOI: 10.1021/acs.jcim.5b00098

2015.04. #STSM-paper (#21153)
L. Freitag, S. Knecht, S.F. Keller, M.G. Delcey, F. Aquilante, T. Bondo Pedersen, R. Lindh, M. Reiher, and L. González
"Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex"
Phys. Chem. Chem. Phys. 2015, 17, 14383-14392 [abstract] [correction] #OpenAccess
DOI: 10.1039/C4CP05278A

2015.03. #STSM-paper (#21241)
M. Goswami, V. Lyaskovskyy, S.R. Domingos, W.J. Buma, S. Woutersen, O. Troeppner, I. Ivanović-Burmazović, H. Lu, X. Cui, X.P. Zhang, E.J. Reijerse, S. DeBeer, M.M. van Schooneveld, F. Pfaff, K. Ray, and B. de Bruin
"Characterization of Porphyrin-Co(III)-‘Nitrene Radical’ Species Relevant in Catalytic Nitrene Transfer Reactions"
J. Am. Chem. Soc. 2015, 137, 5468-5479 [abstract]
DOI: 10.1021/jacs.5b01197

N. Kindermann, E. Bill, S. Dechert, S. Demeshko, E.J. Reijerse, and F. Meyer
"A Ferromagnetically Coupled (S =1) Peroxodicopper(II) Complex"
Angew. Chem. Int. Ed. 2015, 54, 1738-1743 [abstract]
DOI: 10.1002/anie.201409709

M. Perić, A. García-Fuente, M. Zlatar, C. Daul, S. Stepanović, P. García-Fernández, and M. Gruden-Pavlović
"Magnetic Anisotropy in “Scorpionate” First-Row Transition-Metal Complexes: A Theoretical Investigation"
Chem. Eur. J. 2015, 21, 3716-3726 [abstract]
DOI: 10.1002/chem.201405480


F. Nador, F. Novio, and D. Ruiz-Molina
"Coordination Polymer Particles with ligand-centred pH-responses and spin transition"
Chem. Commun. 2014, 50, 14570-14572 [abstract]
DOI: 10.1039/c4cc05299d

M. Ferbinteanu
"Synthesis, structure and magnetic properties of new homopolynuclear manganese(II) chain complex"
New Front. Chem. 2014, 23, 39-52 [abstract] #OpenAccess
DOI: -

C. Lochenie, W. Bauer, A.P. Railliet, S. Schlamp, Y. Garcia, and B. Weber
"Large Thermal Hysteresis for Iron(II) Spin Crossover Complexes withN -(Pyrid-4-yl)isonicotinamide"
Inorg. Chem. 2014, 53, 11563-11572 [abstract]
DOI: 10.1021/ic501624b

K. Ridier, S. Petit, B. Gillon, G. Chaboussant, D.A. Safin, and Y. Garcia
"Magnetic neutron spectroscopy of a spin-transition molecular complex"
Phys. Rev. B 2014, 90, 104407 [abstract]
DOI: 10.1103/PhysRevB.90.104407

S. Mai, T. Müller, F. Plasser, P. Marquetand, H. Lischka, and L. González
"Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods"
J. Chem. Phys. 2014, 141, 074105- [abstract]
DOI: 10.1063/1.4892060

J. Chalupský, T.A. Rokob, Y. Kurashige, T. Yanai, E.I. Solomon, L. Rulíšek, and M. Srnec
"Reactivity of the Binuclear Non-Heme Iron Active Site of Δ9 Desaturase Studied by Large-Scale MultireferenceAb Initio Calculations"
J. Am. Chem. Soc. 2014, 136, 15977-15991 [abstract]
DOI: 10.1021/ja506934k

M. Mirmohades, S. Pullen, M. Stein, S. Maji, S. Ott, L. Hammarström, and R. Lomoth
"Direct Observation of Key Catalytic Intermediates in a Photoinduced Proton Reduction Cycle with a Diiron Carbonyl Complex"
J. Am. Chem. Soc. 2014, 136, 17366-17369 [abstract]
DOI: 10.1021/ja5085817

A. Domingo, C. Sousa, and C. de Graaf
"The effect of thermal motion on the electron localization in metal-to-ligand charge transfer excitations in [Fe(bpy)3 ]2+ "
Dalton Trans. 2014, 43, 17838-17846 [abstract]
DOI: 10.1039/c4dt02294g

E.M. Zolnhofer, M. Käß, M.M. Khusniyarov, F.W. Heinemann, L. Maron, M. van Gastel, E. Bill, and K. Meyer
"An Intermediate Cobalt(IV) Nitrido Complex and its N-Migratory Insertion Product"
J. Am. Chem. Soc. 2014, 136, 15072-15078 [abstract]
DOI: 10.1021/ja508144j

K. Adaila, M. Milenković, A. Bacchi, G. Cantoni, M. Swart, M. Gruden-Pavlović, M. Milenković, B. Čobeljić, T. Todorović, and K. Anđelković
"Synthesis, characterization, DFT calculations, and antimicrobial activity of Pd(II) and Co(III) complexes with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard’s T reagent"
J. Coord. Chem. 2014, 67, 3633-3648 [abstract]
DOI: 10.1080/00958972.2014.972389

K. Ray, F.F. Pfaff, B. Wang, and W. Nam
"Status of Reactive Non-Heme Metal–Oxygen Intermediates in Chemical and Enzymatic Reactions"
J. Am. Chem. Soc. 2014, 136, 13942-13958 [abstract]
DOI: 10.1021/ja507807v

S. Hong, F.F. Pfaff, E. Kwon, Y. Wang, M. Seo, E. Bill, K. Ray, and W. Nam
"Spectroscopic Capture and Reactivity of a Low-Spin Cobalt(IV)-Oxo Complex Stabilized by Binding Redox-Inactive Metal Ions"
Angew. Chem. Int. Ed. 2014, 53, 10403-10407 [abstract]
DOI: 10.1002/anie.201405874

S. Abram, I. Monte-Pérez, F.F. Pfaff, E.R. Farquhar, and K. Ray
"Evidence of two-state reactivity in alkane hydroxylation by Lewis-acid bound copper–nitrene complexes"
Chem. Commun. 2014, 50, 9852- [abstract] #OpenAccess
DOI: 10.1039/c4cc03754e

E. Edler, and M. Stein
"Spin-State-Dependent Properties of an Iron(III) Hydrogenase Mimic"
Eur. J. Inorg. Chem. 2014, 2014, 3587-3599 [abstract]
DOI: 10.1002/ejic.201402295

S. Kaur-Ghumaan, and M. Stein
"[NiFe] hydrogenases: how close do structural and functional mimics approach the active site?"
Dalton Trans. 2014, 43, 9392- [abstract] #OpenAccess
DOI: 10.1039/c4dt00539b

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