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

2021

2021.05.
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 Dy^III ‐Ni^II ₂ Compounds"
Chem. Eur. J. 2021, 27, 9372-9382 [abstract] #OpenAccess
DOI: 10.1002/chem.202100626

2021.04.
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

2021.02.
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

2021.01.
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

2020

2020.16.
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

2020.15.
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

2020.14.
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

2020.13.
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

2020.12.
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

2020.11.
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

2020.10.
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

2020.09.
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

2020.08.
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

2020.07.
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

2020.06.
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

2020.05.
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

2020.04.
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

2020.03.
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

2020.02.
M. Swart
"Bond orders in metalloporphyrins"
Theor Chem Acc 2020, 139, 160 [abstract]
DOI: 10.1007/s00214-020-02667-z

2020.01.
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

2019

2019.25.
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

2019.24.
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

2019.23.
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

2019.22.
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

2019.21.
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

2019.20.
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

2019.19.
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

2019.18.
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

2019.17.
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

2019.16.
D. Unjaroen, R. Gericke, M. Lovisari, D. Nelis, P. Mondal, P. Pirovano, B. Twamley, E.R. Farquhar, and A.R. McDonald
"High-Valent d⁷ Ni^III versus d⁸ Cu^III Oxidants in PCET"
Inorg. Chem. 2019, 58, 16838-16848 [abstract]
DOI: 10.1021/acs.inorgchem.9b03101

2019.15.
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

2019.14.
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

2019.13.
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

2019.12.
G. Spedalotto, R. Gericke, M. Lovisari, E.R. Farquhar, B. Twamley, and A.R. McDonald
"Preparation and Characterisation of a Bis‐μ‐Hydroxo‐Ni^III ₂ Complex"
Chem. Eur. J. 2019, 25, 11983-11990 [abstract]
DOI: 10.1002/chem.201902812

2019.11.
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

2019.10.
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 Fe^II 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

2019.09.
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

2019.08.
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 Fe^IV O or an Fe^III 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

2019.07.
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

2019.05.
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

2019.04.
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

2019.03.
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

2019.02.
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

2019.01.
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)Ph₂ -κ¹ 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

2018

2018.113.
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

2018.112.
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

2018.110.
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

2018.109.
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

2018.108.
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

2018.107.
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

2018.106.
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

2018.105.
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

2018.104.
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

2018.103.
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

2018.102.
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

2018.101.
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

2018.100.
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

2018.99.
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

2018.98.
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

2018.97.
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

2018.96.
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

2018.95.
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

2018.93.
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

2018.92.
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

2018.91.
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

2018.90.
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

2018.89.
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

2018.88.
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

2018.87.
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

2018.86.
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

2018.85.
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 Fe^III –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

2018.82.
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

2018.81.
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

2018.80.
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

2018.79.
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

2018.78.
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

2018.77.
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

2018.76.
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

2018.75.
E.D. Hedegård, and U. Ryde
"Molecular mechanism of lytic polysaccharide monooxygenases"
Chem. Sci. 2018, 9, 3866-3880 [abstract]
DOI: 10.1039/c8sc00426a

2018.74.
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

2018.73.
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

2018.72.
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

2018.71.
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
[abstract]
DOI: 10.1039/9781788012669-00348

2018.70.
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

2018.66.
V. Krewald
"Dinitrogen photoactivation:status quo and future perspectives"
Dalton Trans. 2018, 47, 10320-10329 [abstract]
DOI: 10.1039/C8DT00418H

2018.65.
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

2018.64.
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

2018.63.
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

2018.62.
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

2018.61.
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

2018.60.
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

2018.59.
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

2018.58.
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

2018.57.
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

2018.56.
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

2018.55.
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 Fe^II Linear Tetraphosphine Complex"
Chem. Eur. J. 2018, 24, 5366-5372 [abstract]
DOI: 10.1002/chem.201704927

2018.54.
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

2018.53.
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

2018.52.
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

2018.51.
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 Fe^III (OOH) Species for the Stereospecific Hydroxylation of Strong C−H Bonds"
Chem. Eur. J. 2018, 24, 5331-5340 [abstract]
DOI: 10.1002/chem.201704851

2018.50.
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

2018.49.
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

2018.48.
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

2018.47.
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

2018.46.
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

2018.45.
D. Müller, C. Knoll, M. Seifried, J.M. Welch, G. Giester, M. Reissner, and P. Weinberger
"Halogenated Alkyltetrazoles for the Rational Design of Fe^II Spin-Crossover Materials: Fine-Tuning of the Ligand Size"
Chem. Eur. J. 2018, 24, 5271-5280 [abstract]
DOI: 10.1002/chem.201704656

2018.44.
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

2018.43.
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

2018.42.
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

2018.41.
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

2018.40.
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

2018.39.
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

2018.38.
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

2018.37.
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

2018.36.
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

2018.35.
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

2018.34.
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

2018.33.
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

2018.32.
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

2018.31.
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

2018.30.
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

2018.29.
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

2018.28.
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 Ru^II -Ni^II 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 Cu^II in the Context of Alzheimer's Disease"
Chem. Eur. J. 2018, 24, 5095-5099 [abstract]
DOI: 10.1002/chem.201706049

2018.26.
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

2018.25.
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

2018.24.
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

2018.23.
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

2018.22.
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

2018.21.
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

2018.20.
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

2018.19.
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

2018.18.
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

2018.17.
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

2018.16.
R. Bonetta
"Potential Therapeutic Applications of MnSODs and SOD-Mimetics"
Chem. Eur. J. 2018, 24, 5032-5041 [abstract]
DOI: 10.1002/chem.201704561

2018.15.
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

2018.14.
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

2018.12.
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

2018.11.
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

2018.10.
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

2018.09.
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

2018.07.
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 Fe^II 1-Isopropyl-1H -tetrazole Derivatives"
Eur. J. Inorg. Chem. 2018, 2018, 394-413 [abstract]
DOI: 10.1002/ejic.201700981

2018.06.
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

2018.05.
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

2018.04.
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

2018.03.
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

2018.02.
P. Pirovano, A.R. Berry, M. Swart, and A.R. McDonald
"Indirect evidence for a Ni^III –oxyl oxidant in the reaction of a Ni^II 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

2017

2017.68.
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

2017.67.
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

2017.66.
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 Fe^IV -Oxo Formation by Guest Binding in a Dinuclear Zn^II -Fe^II Calix[6]arene-Based Funnel Complex"
Chem. Eur. J. 2017, 23, 2894-2906 [abstract]
DOI: 10.1002/chem.201605248

2017.65.
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

2017.64.
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

2017.63.
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

2017.62.
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

2017.61.
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

2017.60.
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

2017.59.
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 [Fe_9−x Ni_x ] clusters: a combined crystallographic, spectroscopic and theoretical analysis"
Dalton Trans. 2017, 46, 12835-12844 [abstract]
DOI: 10.1039/c7dt02930f

2017.57.
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

2017.56.
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 Co^II and O₂ "
Chem. Commun. 2017, 53, 11782-11785 [abstract]
DOI: 10.1039/c7cc05904c

2017.55.
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

2017.54.
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

2017.53.
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

2017.52.
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

2017.51.
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

2017.50.
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

2017.49.
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

2017.48.
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

2017.47.
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

2017.46.
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

2017.45.
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

2017.44.
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

2017.43.
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

2017.42.
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

2017.41.
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

2017.40.
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

2017.39.
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

2017.38.
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

2017.37.
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

2017.36.
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

2017.35.
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

2017.33.
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

2017.32.
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

2017.31.
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

2017.30.
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

2017.29.
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

2017.28.
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

2017.27.
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

2017.26.
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

2017.25.
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]
DOI: 10.1016/j.abb.2017.03.012

2017.24.
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

2017.23.
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

2017.22.
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

2017.20.
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

2017.18.
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

2017.17.
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

2017.16.
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

2017.15.
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

2017.12.
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

2017.11.
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 Ln^III and two terminal Ni^II centers"
Dalton Trans. 2017, 46, 138-149 [abstract]
DOI: 10.1039/c6dt03488h

2017.10.
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

2017.09.
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]
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2017.08.
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

2017.07.
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]
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2017.06.
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

2017.05.
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

2017.04.
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

2017.03.
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

2017.02.
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 Fe₃ (μ₃ -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

2016

2016.60.
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

2016.59.
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

2016.58.
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

2016.57.
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]
DOI: 10.1002/ejic.201601001

2016.56.
V. Krewald, and D.A. Pantazis
"Understanding and tuning the properties of redox-accumulating manganese helicates"
Dalton Trans. 2016, 45, 18900-18908 [abstract]
DOI: 10.1039/C6DT02800D

2016.55.
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]
DOI: 10.1002/ejic.201600833

2016.54.
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]
DOI: 10.1021/acs.inorgchem.6b01732

2016.53.
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 Fe^III –OOH and Fe^III –O–Fe^III Complexes at Room Temperature"
Inorg. Chem. 2016, 55, 4211-4222 [abstract]
DOI: 10.1021/acs.inorgchem.5b02976

2016.52.
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]
DOI: 10.1039/c5cp07213a

2016.51.
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
DOI: 10.1039/c6sc02340a

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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2016.49.
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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2016.48.
A.J. Fitzpatrick, P.N. Martinho, B.J. Gildea, J.D. Holbrey, and G.G. Morgan
"Robust Room Temperature Hysteresis in an Fe^III Spin Crossover Metallomesogen"
Eur. J. Inorg. Chem. 2016, 2016, 2025-2029 [abstract]
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2016.47.
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]
DOI: 10.1002/ejic.201600514

2016.46.
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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2016.45.
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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2016.44.
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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2016.43.
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]
DOI: 10.1039/C6TC01297C

2016.42.
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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2016.41.
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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2016.40.
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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2016.39.
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]
DOI: 10.1021/acscatal.6b01638

2016.38.
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]
DOI: 10.1021/acs.inorgchem.6b01384

2016.37.
M.M. Dîrtu, A.D. Naik, A. Rotaru, L. Spinu, D. Poelman, and Y. Garcia
"Fe^II 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]
DOI: 10.1021/acs.inorgchem.6b00015

2016.36.
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]
DOI: 10.1021/acs.inorgchem.6b00194

2016.35.
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]
DOI: 10.1021/acs.jctc.5b01234

2016.34.
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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2016.33.
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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2016.31.
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]
DOI: 10.1007/s00775-016-1354-y

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]
DOI: 10.1021/jacs.6b07544

2016.29.
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]
DOI: 10.1021/jacs.6b08406

2016.28.
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
DOI: 10.3390/magnetochemistry2010013

2016.27.
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

2016.26.
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
DOI: 10.1039/C5SC04577K

2016.25.
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]
DOI: 10.1039/C6DT02538B

2016.24.
C. Duboc
"Determination and prediction of the magnetic anisotropy of Mn ions"
Chem. Soc. Rev. 2016, 45, 5834-5847 [abstract]
DOI: 10.1039/C5CS00898K

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
DOI: 10.1039/C6DT02391F

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
DOI: 10.1039/C6SC02161A

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]
DOI: 10.1038/nchem.2575

2016.20.
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]
DOI: 10.1021/acs.inorgchem.6b00819

2016.19.
I. Šalitroš, O. Fuhr, and M. Ruben
"Solvent-Induced Polymorphism of Iron(II) Spin Crossover Complexes"
Materials 2016, 9, 585- [abstract] #OpenAccess
DOI: 10.3390/ma9070585

2016.18.
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
DOI: 10.1002/anie.201603916

2016.17.
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]
DOI: 10.1002/anie.201605132

2016.16.
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]
DOI: 10.1021/jacs.6b00584

2016.15.
M. Halcrow
"The Effect of Ligand Design on Metal Ion Spin State—Lessons from Spin Crossover Complexes"
Crystals 2016, 6, 58 [abstract] #OpenAccess
DOI: 10.3390/cryst6050058

2016.14.
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
DOI: 10.3390/s16020187

2016.13.
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]
DOI: 10.1039/c5cp06620d

2016.12.
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]
DOI: 10.1039/c5dt03712c

2016.11.
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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2016.10.
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
DOI: 10.1002/anie.201600165

2016.09.
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
DOI: 10.3390/magnetochemistry2010012

2016.08.
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
DOI: 10.1002/chem.201503119

2016.07.
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]
DOI: 10.1039/C5DT03914B

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]
DOI: 10.1002/chem.201503802

2016.05.
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]
DOI: 10.1021/acs.inorgchem.5b02287

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 Mn^IV complexes: A combined experimental and theoretical investigation"
Inorg. Chem. 2016, 55, 1192-1201 [abstract]
DOI: 10.1021/acs.inorgchem.5b02368

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 Co^II –NO bond"
Phys. Chem. Chem. Phys. 2016, 18, 3716-3729 [abstract] #OpenAccess
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2016.02.
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]
DOI: 10.1002/chem.201502997

2016.01.
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
DOI: 10.1039/c5sc03124a

2015

2015.41.
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
DOI: 10.3390/s150202388

2015.40.
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 Fe^II 1,2,4-Triazole Chain Compound"
Chem. Eur. J. 2015, 21, 5843-5855 [abstract]
DOI: 10.1002/chem.201406231

2015.39.
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]
DOI: 10.1021/jacs.5b10074

2015.38.
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

2015.37.
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]
DOI: 10.1002/zaac.201500595

2015.36.
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

2015.35.
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]
DOI: 10.1021/acs.inorgchem.5b00112

2015.34.
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

2015.33.
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]
DOI: 10.1039/c5dt04264j

2015.32.
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]
DOI: 10.1039/c4cp04402a

2015.31.
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
DOI: 10.1002/qua.24891

2015.30.
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]
DOI: 10.1039/c5cc05129k

2015.29.
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

2015.28.
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]
DOI: 10.1002/chem.201502996

2015.27.
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

2015.26.
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]
DOI: 10.1021/ci500593j

2015.25.
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
DOI: 10.1021/acs.jpca.5b06639

2015.24.
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]
DOI: 10.1021/acs.jcim.5b00424

2015.23.
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]
DOI: 10.1039/C5CP04025F

2015.22.
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

2015.21.
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

2015.19.
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

2015.18.
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

2015.16.
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

2015.15.
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

2015.14.
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

2015.13.
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

2015.12.
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

2015.11.
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

2015.10.
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

2015.09.
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

2015.08.
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

2015.07.
M. Radoń, P. Rejmak, M. Fitta, M. Bałanda, and J. Szklarzewicz
"How can [Mo^IV (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

2015.06.
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

2015.05.
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

2015.02.
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

2015.01.
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

2014

2014.15.
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

2014.14.
M. Ferbinteanu
"Synthesis, structure and magnetic properties of new homopolynuclear manganese(II) chain complex"
New Front. Chem. 2014, 23, 39-52 [abstract] #OpenAccess
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2014.13.
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

2014.12.
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

2014.11.
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

2014.10.
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

2014.09.
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

2014.08.
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

2014.07.
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

2014.06.
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

2014.05.
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

2014.04.
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

2014.03.
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

2014.02.
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

2014.01.
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