Publication statistics

year nr. publ. nr. #STSM nr. #OpenAccess
all years 237 25 51
2018 60 5 5
2017 61 7 15
2016 60 9 22
2015 41 4 6
2014 15 0 3


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

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

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

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

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

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

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

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, [], ASAP- [abstract]
DOI: 10.1002/chem.201705989

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

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

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

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

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, [], ASAP- [abstract]
DOI: 10.1002/chem.201704977

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, [], ASAP- [abstract]
DOI: 10.1002/chem.201704933

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

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

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, [], ASAP- [abstract]
DOI: 10.1002/chem.201704896

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, [], ASAP- [abstract]
DOI: 10.1002/chem.201704867

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

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, [], ASAP- [abstract]
DOI: 10.1002/chem.201704854

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

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

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

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

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, [], ASAP- [abstract]
DOI: 10.1002/chem.201704727

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, [], ASAP- [abstract]
DOI: 10.1002/chem.201704688

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

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

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, [], ASAP- [abstract]
DOI: 10.1002/chem.201704655

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, [], ASAP- [abstract]
DOI: 10.1002/chem.201704654

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, [], ASAP- [abstract]
DOI: 10.1002/chem.201704653

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

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

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, [], ASAP- [abstract]
DOI: 10.1002/chem.201704626

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, [], ASAP- [abstract]
DOI: 10.1002/chem.201704623

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, [], ASAP- [abstract]
DOI: 10.1002/chem.201704622

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

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

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, [], ASAP- [abstract]
DOI: 10.1002/chem.201704615

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, [], ASAP- [abstract]
DOI: 10.1002/chem.201704613

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, [], ASAP- [abstract]
DOI: 10.1002/chem.201704608

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

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, [], ASAP- [abstract]
DOI: 10.1002/chem.201704558

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

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

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

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

2018.xx. #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, [], ASAP- [abstract] #OpenAccess
DOI: 10.1002/anie.201712678

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

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

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

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

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

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

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

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

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

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

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

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


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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

S.D. Hallaert, M.L. Bols, P. Vanelderen, R.A. Schoonheydt, B.F. Sels, and K. Pierloot
"Identification of α-Fe in High-Silica Zeolites on the Basis of ab Initio Electronic Structure Calculations"
Inorg. Chem. 2017, 56, 10681-10690 [abstract]
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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]
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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
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E.D. Hedegård, and U. Ryde
"Targeting the reactive intermediate in polysaccharide monooxygenases"
J. Biol. Inorg. Chem. 2017, 22, 1029-1037 [abstract] #OpenAccess
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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]
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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]
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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]
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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]
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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]
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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
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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
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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]
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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
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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]
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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]
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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]
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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]
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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]
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N. El Bakkali-Tahéri, S. Tachon, M. Orio, S. Bertaina, M. Martinho, V. Robert, M. Réglier, T. Tron, P. Dorlet, and A.J. Simaan
"Characterization of Cu(II)-reconstituted ACC Oxidase using experimental and theoretical approaches"
Arch. Biochem. Biophys. 2017, 623-624, 31-41 [abstract]
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A. Timmins, M. Saint-Andr?, and S.P. de Visser
"Understanding how prolyl-4-hydroxylase structure steers a ferryl oxidant toward scission of a strong C-H bond."
J. Am. Chem. Soc. 2017, 139, 9855-9866 [abstract]
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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]
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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]
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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
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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]
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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]
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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]
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S. Paul, F. Neese, and D.A. Pantazis
"Structural models of the biological oxygen-evolving complex: achievements, insights, and challenges for biomimicry"
Green Chem. 2017, 19, 2309-2325 [abstract] #OpenAccess
DOI: 10.1039/c7gc00425g

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

E.D. Hedegård, and U. Ryde
"Multiscale Modelling of Lytic Polysaccharide Monooxygenases"
ACS Omega 2017, 2, 536-545 [abstract] #OpenAccess
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2017.14. #STSM-paper (#30814)
G. Dong, Q.M. Phung, S.D. Hallaert, K. Pierloot, and U. Ryde
"H2 binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methods"
Phys. Chem. Chem. Phys. 2017, 19, 10590-10601 [abstract] #OpenAccess
DOI: 10.1039/C7CP01331K

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

X. Li, V. Postils, W. Sun, A.S. Faponle, M. Solà, Y. Wang, W. Nam, and S.P. de Visser
"Reactivity Patterns of (Protonated) Compound II and Compound I of Cytochrome P450: Which is the Better Oxidant?"
Chem. Eur. J. 2017, 23, 6406-6418 [abstract]
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P. Comba, M. Enders, M. Großhauser, M. Hiller, D. Müller, and H. Wadepohl
"Solution and solid state structures and magnetism of a series of linear trinuclear compounds with a hexacoordinate LnIII and two terminal NiII centers"
Dalton Trans. 2017, 46, 138-149 [abstract]
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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]
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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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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]
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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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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]
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S. Mai, M. Richter, P. Marquetand, and L. González
"The DNA nucleobase thymine in motion – Intersystem crossing simulated with surface hopping"
Chemical Physics 2017, 482, 9-15 [abstract]
DOI: 10.1016/j.chemphys.2016.10.003

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

A. Petrenko and M. Stein
"Distal [FeS]-Cluster Coordination in [NiFe]-Hydrogenase Facilitates Intermolecular Electron Transfer"
Int. J. Mol. Sci. 2017, 18, 100 [abstract] #OpenAccess
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E.V. Govor, K. Al-Ameed, I. Chakraborty, C.S. Coste, O. Govor, Y. Sanakis, J.E. McGrady, and R.G. Raptis
"A Redox-Induced Spin-State Cascade in a Mixed-Valent Fe33 -O) Triangle"
Angew. Chem. Int. Ed. 2017, 56, 582-586 [abstract]
DOI: 10.1002/anie.201610534

2017.01. #STSM-paper (#29045)
D. Unjaroen, M. Swart, and W.R. Browne
"Electrochemical Polymerization of Iron(III) Polypyridyl Complexes through C–C Coupling of Redox Non-innocent Phenolato Ligands"
Inorg. Chem. 2017, 56, 470-479 [abstract]
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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]
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M. Swart and M. Gruden
"Spinning around in transition-metal chemistry"
Acc. Chem. Res. 2016, 49, 2690-2697 [abstract] #OpenAccess
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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]
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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

V. Krewald, and D.A. Pantazis
"Understanding and tuning the properties of redox-accumulating manganese helicates"
Dalton Trans. 2016, 45, 18900-18908 [abstract]
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N. Levesanos, W.P.R. Liyanage, E. Ferentinos, G. Raptopoulos, P. Paraskevopoulou, Y. Sanakis, A. Choudhury, P. Stavropoulos, M. Nath, and P. Kyritsis
"Investigating the Structural, Spectroscopic, and Electrochemical Properties of [Fe{(EPi Pr2 )2 N}2 ] (E = S, Se) and the Formation of Iron Selenides by Chemical Vapor Deposition"
Eur. J. Inorg. Chem. 2016, 2016, 5332-5339 [abstract]
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G. Dong, and U. Ryde
"O2 Activation in Salicylate 1,2-Dioxygenase: A QM/MM Study Reveals the Role of His162"
Inorg. Chem. 2016, 55, 11727-11735 [abstract]
DOI: 10.1021/acs.inorgchem.6b01732

S.K. Padamati, A. Draksharapu, D. Unjaroen, and W.R. Browne
"Conflicting Role of Water in the Activation of H2 O2 and the Formation and Reactivity of Non-Heme FeIII –OOH and FeIII –O–FeIII Complexes at Room Temperature"
Inorg. Chem. 2016, 55, 4211-4222 [abstract]
DOI: 10.1021/acs.inorgchem.5b02976

V. Krewald, F. Neese, and D.A. Pantazis
"Redox potential tuning by redox-inactive cations in nature's water oxidizing catalyst and synthetic analogues"
Phys. Chem. Chem. Phys. 2016, 18, 10739-10750 [abstract]
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M. Retegan, and D.A. Pantazis
"Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications"
Chem. Sci. 2016, 7, 6463-6476 [abstract] #OpenAccess
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2016.50. #STSM-paper (#32392)
S. Ye, C. Kupper, S. Meyer, E. Andris, R. Navrátil, O. Krahe, B. Mondal, M. Atanasov, E. Bill, J. Roithová, F. Meyer, and F. Neese
"Magnetic Circular Dichroism Evidence for an Unusual Electronic Structure of a Tetracarbene–Oxoiron(IV) Complex"
J. Am. Chem. Soc. 2016, 138, 14312-14325 [abstract]
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K. Dankhoff, C. Lochenie, F. Puchtler, and B. Weber
"Solvent Influence on the Magnetic Properties of Iron(II) Spin-Crossover Coordination Compounds with 4,4′-Dipyridylethyne as Linker"
Eur. J. Inorg. Chem. 2016, 2016, 2136-2143 [abstract] #OpenAccess
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A.J. Fitzpatrick, P.N. Martinho, B.J. Gildea, J.D. Holbrey, and G.G. Morgan
"Robust Room Temperature Hysteresis in an FeIII Spin Crossover Metallomesogen"
Eur. J. Inorg. Chem. 2016, 2016, 2025-2029 [abstract]
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C. Maxim, S. Saureu, C. de Graaf, S. Ferlay, M.W. Hosseini, V. Robert, and C. Train
"Amidinium-Containing 2D [MnCr] Dimetallic Oxalate-Based Networks - The Influence on Structure and Magnetism Explored by Combining Experience and Theory"
Eur. J. Inorg. Chem. 2016, 2016, 4185-4193 [abstract]
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J. Jacquet, M. Desage-El Murr, and L. Fensterbank
"Metal-Promoted Coupling Reactions Implying Ligand-Based Redox Changes"
ChemCatChem 2016, 8, 3310-3316 [abstract]
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T.A. Rokob, J. Chalupský, D. Bím, P.C. Andrikopoulos, M. Srnec, and L. Rulíšek
"Mono- and binuclear non-heme iron chemistry from a theoretical perspective"
J Biol Inorg Chem 2016, 21, 619-644 [abstract] #OpenAccess
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D. Unruh, P. Homenya, M. Kumar, R. Sindelar, Y. Garcia, and F. Renz
"Spin state switching of metal complexes by visible light or hard X-rays"
Dalton Trans. 2016, 45, 14008-14018 [abstract]
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T. Zhao, I. Boldog, V. Spasojevic, A. Rotaru, Y. Garcia, and C. Janiak
"Solvent-triggered relaxative spin state switching of [Fe(HB(pz)3 )2 ] in a closed nano-confinement of NH2 -MIL-101(Al)"
J. Mater. Chem. C 2016, 4, 6588-6601 [abstract]
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D. Escudero
"Quantitative prediction of photoluminescence quantum yields of phosphors from first principles"
Chem. Sci. 2016, 7, 1262-1267 [abstract] #OpenAccess
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V. Arcisauskaite, D. Fijan, M. Spivak, C.d. Graaf, and J.E. McGrady
"Biradical character in the ground state of [Mn@Si12 ]+ : a DFT and CASPT2 study"
Phys. Chem. Chem. Phys. 2016, 18, 24006-24014 [abstract] #OpenAccess
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M.G. Quesne, D. Senthilnathan, D. Singh, D. Kumar, P. Maldivi, A.B. Sorokin, and S.P. de Visser
"Origin of the Enhanced Reactivity of μ-Nitrido-Bridged Diiron(IV)-Oxo Porphyrinoid Complexes over Cytochrome P450 Compound I"
ACS Catal. 2016, 6, 2230-2243 [abstract] #OpenAccess
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C. Ci, J.J. Carbó, R. Neumann, C.d. Graaf, and J.M. Poblet
"Photoreduction Mechanism of CO2 to CO Catalyzed by a Rhenium(I)–Polyoxometalate Hybrid Compound"
ACS Catal. 2016, 6, 6422-6428 [abstract]
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P. Barman, A.S. Faponle, A.K. Vardhaman, D. Angelone, A. Löhr, W.R. Browne, P. Comba, C.V. Sastri, and S.P. de Visser
"Influence of Ligand Architecture in Tuning Reaction Bifurcation Pathways for Chlorite Oxidation by Non-Heme Iron Complexes"
Inorg. Chem. 2016, 55, 10170-10181 [abstract]
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M.M. Dîrtu, A.D. Naik, A. Rotaru, L. Spinu, D. Poelman, and Y. Garcia
"FeII Spin Transition Materials Including an Amino–Ester 1,2,4-Triazole Derivative, Operating at, below, and above Room Temperature"
Inorg. Chem. 2016, 55, 4278-4295 [abstract]
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G. Alcover-Fortuny, R. Caballol, K. Pierloot, and C. de Graaf
"Role of the Imide Axial Ligand in the Spin and Oxidation State of Manganese Corrole and Corrolazine Complexes"
Inorg. Chem. 2016, 55, 5274-5280 [abstract]
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M. Radoń, K. Gąssowska, J. Szklarzewicz, and E. Broclawik
"Spin-State Energetics of Fe(III) and Ru(III) Aqua Complexes: Accurate ab Initio Calculations and Evidence for Huge Solvation Effects"
J. Chem. Theory Comput. 2016, 12, 1592-1605 [abstract]
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J.A. Isaac, F. Gennarini, I. López, A. Thibon-Pourret, R. David, G. Gellon, B. Gennaro, C. Philouze, F. Meyer, S. Demeshko, Y. Le Mest, M. Réglier, H. Jamet, N. Le Poul, and C. Belle
"Room-Temperature Characterization of a Mixed-Valent μ-Hydroxodicopper(II,III) Complex"
Inorg. Chem. 2016, 55, 8263-8266 [abstract]
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G. Dong, and U. Ryde
"Protonation states of intermediates in the reaction mechanism of [NiFe] hydrogenase studied by computational methods"
J Biol Inorg Chem 2016, 21, 383-394 [abstract]
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2016.32. #STSM-paper (#29908)
R. Travieso-Puente, J.O.P. Broekman, M. Chang, S. Demeshko, F. Meyer, and E. Otten
"Spin-Crossover in a Pseudo-tetrahedral Bis(formazanate) Iron Complex"
J. Am. Chem. Soc. 2016, 138, 5503-5506 [abstract] #OpenAccess
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A.S. Faponle, F. Banse, and S.P. de Visser
"Arene activation by a nonheme iron(III)–hydroperoxo complex: pathways leading to phenol and ketone products"
J Biol Inorg Chem 2016, 21, 453-462 [abstract]
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2016.30. #STSM-paper (#32120)
T. Corona, A. Draksharapu, S.K. Padamati, I. Gamba, V. Martin-Diaconescu, F. Acuña-Parés, W.R. Browne, and A. Company
"Rapid Hydrogen and Oxygen Atom Transfer by a High-Valent Nickel–Oxygen Species"
J. Am. Chem. Soc. 2016, 138, 12987-12996 [abstract]
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P. Pirovano, E.R. Farquhar, M. Swart, and A.R. McDonald
"Tuning the Reactivity of Terminal Nickel(III)–Oxygen Adducts for C–H Bond Activation"
J. Am. Chem. Soc. 2016, 138, 14362-14370 [abstract]
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C. Jureschi, J. Linares, A. Rotaru, and Y. Garcia
"Multi-Step in 3D Spin Crossover Nanoparticles Simulated by an Ising Model Using Entropic Sampling Monte Carlo Technique"
Magnetochemistry 2016, 2, 13- [abstract] #OpenAccess
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D. Müller, C. Knoll, M. Seifried, and P. Weinberger
"ATR or transmission—A variable temperature study comparing both techniques using [Fe(3ditz)3](BF4)2 as model system"
Vibrational Spectroscopy 2016, 86, 198-205 [abstract]
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A.I. Vicente, A. Joseph, L.P. Ferreira, M. de Deus Carvalho, V.H.N. Rodrigues, M. Duttine, H.P. Diogo, M.E. Minas da Piedade, M.J. Calhorda, and P.N. Martinho
"Dynamic spin interchange in a tridentate Fe(iii ) Schiff-base compound"
Chem. Sci. 2016, 7, 4251-4258 [abstract] #OpenAccess
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S. Realista, A.J. Fitzpatrick, G. Santos, L.P. Ferreira, S. Barroso, L.C.J. Pereira, N.A.G. Bandeira, P. Neugebauer, J. Hrubý, G.G. Morgan, J. van Slageren, M.J. Calhorda, and P.N. Martinho
"A Mn(iii ) single ion magnet with tridentate Schiff-base ligands"
Dalton Trans. 2016, 45, 12301-12307 [abstract]
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C. Duboc
"Determination and prediction of the magnetic anisotropy of Mn ions"
Chem. Soc. Rev. 2016, 45, 5834-5847 [abstract]
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2016.23. #STSM-paper (#32182 #28897)
M. Kafentzi, M. Orio, M. Reglier, S. Yao, U. Kuhlmann, P. Hildebrandt, M. Driess, A.J. Simaan, and K. Ray
"Changing the chemical and physical properties of high valent heterobimetallic bis-(µ-oxido) Cu-Ni complexes by ligand effects"
Dalton Trans. 2016, 45, 15994-16000 [abstract] #OpenAccess
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2016.22. #STSM-paper (#24515)
C.A. Gaggioli, L. Belpassi, F. Tarantelli, D. Zuccaccia, J. Harvey, and P. Belanzoni
"Dioxygen insertion into the gold(I)-hydride bond: spin orbit coupling effects in the spotlight for oxidative addition"
Chem. Sci. 2016, 7, 7034-7039 [abstract] #OpenAccess
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2016.21. #STSM-paper (#26539)
D. Brazzolotto, M. Gennari, N. Queyriaux, T.R. Simmons, J. Pécaut, S. Demeshko, F. Meyer, M. Orio, V. Artero, and C. Duboc
"Nickel-centred proton reduction catalysis in a model of [NiFe] hydrogenase"
Nature Chem 2016, 8, 1054-1060 [abstract]
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C. Esmieu, M. Orio, L. Le Pape, C. Lebrun, J. Pécaut, S. Ménage, and S. Torelli
"Redox-Innocent Metal-Assisted Cleavage of S–S Bond in a Disulfide-Containing Ligand"
Inorg. Chem. 2016, 55, 6208-6217 [abstract]
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I. Šalitroš, O. Fuhr, and M. Ruben
"Solvent-Induced Polymorphism of Iron(II) Spin Crossover Complexes"
Materials 2016, 9, 585- [abstract] #OpenAccess
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B. Schäfer, J. Greisch, I. Faus, T. Bodenstein, I. Šalitroš, O. Fuhr, K. Fink, V. Schünemann, M.M. Kappes, and M. Ruben
"Divergent Coordination Chemistry: Parallel Synthesis of [2×2] Iron(II) Grid-Complex Tauto-Conformers"
Angew. Chem. Int. Ed. 2016, 55, 10881-10885 [abstract] #OpenAccess
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J. Jacquet, P. Chaumont, G. Gontard, M. Orio, H. Vezin, S. Blanchard, M. Desage-El Murr, and L. Fensterbank
"C−N Bond Formation from a Masked High-Valent Copper Complex Stabilized by Redox Non-Innocent Ligands"
Angew. Chem. Int. Ed. 2016, 55, 10712-10716 [abstract]
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C. Kupper, J.A. Rees, S. Dechert, S. DeBeer, and F. Meyer
"Complete Series of {FeNO}8 , {FeNO}7 , and {FeNO}6 Complexes Stabilized by a Tetracarbene Macrocycle"
J. Am. Chem. Soc. 2016, 138, 7888-7898 [abstract]
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M. Halcrow
"The Effect of Ligand Design on Metal Ion Spin State—Lessons from Spin Crossover Complexes"
Crystals 2016, 6, 58 [abstract] #OpenAccess
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C. Jureschi, J. Linares, A. Boulmaali, P. Dahoo, A. Rotaru, and Y. Garcia
"Pressure and Temperature Sensors Using Two Spin Crossover Materials"
Sensors 2016, 16, 187 [abstract] #OpenAccess
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S. Saureu, and C. de Graaf
"TD-DFT study of the light-induced spin crossover of Fe(iii ) complexes"
Phys. Chem. Chem. Phys. 2016, 18, 1233-1244 [abstract]
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D. Gentili, F. Liscio, N. Demitri, B. Schäfer, F. Borgatti, P. Torelli, B. Gobaut, G. Panaccione, G. Rossi, A. Degli Esposti, M. Gazzano, S. Milita, I. Bergenti, G. Ruani, I. Šalitroš, M. Ruben, and M. Cavallini
"Surface induces different crystal structures in a room temperature switchable spin crossover compound"
Dalton Trans. 2016, 45, 134-143 [abstract]
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F. Plasser, M. Ruckenbauer, S. Mai, M. Oppel, P. Marquetand, and L. González
"Efficient and Flexible Computation of Many-Electron Wave Function Overlaps"
J. Chem. Theory Comput. 2016, 12, 1207-1219 [abstract] #OpenAccess
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L.J. Kershaw Cook, R. Kulmaczewski, R. Mohammed, S. Dudley, S.A. Barrett, M.A. Little, R.J. Deeth, and M.A. Halcrow
"A Unified Treatment of the Relationship Between Ligand Substituents and Spin State in a Family of Iron(II) Complexes"
Angew. Chem. Int. Ed. 2016, 55, 4327-4331 [abstract] #OpenAccess
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M. Seifried, C. Knoll, G. Giester, M. Reissner, D. Müller, and P. Weinberger
"Hexakis (propargyl-1H-tetrazole) Iron(II) X2 [X = BF4, ClO4]—Spin Switchable Complexes with Functionalization Potential and the Myth of the Explosive SCO Compound"
Magnetochem. 2016, 2, 12 [abstract] #OpenAccess
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S. Zheng, N.R.M. Reintjens, M.A. Siegler, O. Roubeau, E. Bouwman, A. Rudavskyi, R.W.A. Havenith, and S. Bonnet
"Stabilization of the Low-Spin State in a Mononuclear Iron(II) Complex and High-Temperature Cooperative Spin Crossover Mediated by Hydrogen Bonding"
Chem. Eur. J. 2016, 22, 331-339 [abstract] #OpenAccess
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A.J. Fitzpatrick, S. Stepanovic, H. Müller-Bunz, M. Gruden-Pavlovic, P. Garcia Fernandez, and G.G. Morgan
"Challenges in assignment of orbital populations in a high spin manganese(III) complex"
Dalton Trans. 2016, 45, 6702-6708 [abstract]
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2016.06. #STSM-paper (#24474)
M.G. Quesne, T. Borowski, and S.P. de Visser
"Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs"
Chem. Eur. J. 2016, 22, 2562-2581 [abstract]
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N. Hall, M. Orio, M. Gennari, C. Wills, F. Molton, C. Philouze, G.B. Jameson, M.A. Halcrow, A.G. Blackman, and C. Duboc
"Multifrequency cw-EPR and DFT Studies of an Apparent Compressed Octahedral Cu(II) Complex"
Inorg. Chem. 2016, 55, 1497-1504 [abstract]
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2016.04. #STSM-paper (#25068)
M. Zlatar, M. Gruden, O. Vassilyeva, E. Buvaylo, A. Ponomaryov, S. Zvyagin, J. Wosnitza, J. Krzystek, P. García-Fernández, C. Duboc
"Origin of the zero-field splitting in mononuclear octahedral MnIV complexes: A combined experimental and theoretical investigation"
Inorg. Chem. 2016, 55, 1192-1201 [abstract]
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2016.03. #STSM-paper (#21782 and #21775)
A. Stępniewski, M. Radoń, K. Góra-Marek, and E. Broclawik
"Ammonia-modified Co(ii ) sites in zeolites: spin and electron density redistribution through the CoII –NO bond"
Phys. Chem. Chem. Phys. 2016, 18, 3716-3729 [abstract] #OpenAccess
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D. Brazzolotto, M. Gennari, S. Yu, J. Pécaut, M. Rouzières, R. Clérac, M. Orio, and C. Duboc
"An Experimental and Theoretical Investigation on Pentacoordinated Cobalt(III) Complexes with an IntermediateS= 1 Spin State: How Halide Ligands Affect their Magnetic Anisotropy"
Chem. Eur. J. 2016, 22, 925-933 [abstract] [cover]
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M. Retegan, V. Krewald, F. Mamedov, F. Neese, W. Lubitz, N. Cox, and D.A. Pantazis
"A five-coordinate Mn(iv ) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding"
Chem. Sci. 2016, 7, 72-84 [abstract] #OpenAccess
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C. Jureschi, J. Linares, A. Rotaru, M. Ritti, M. Parlier, M. Dîrtu, M. Wolff, and Y. Garcia
"Pressure Sensor via Optical Detection Based on a 1D Spin Transition Coordination Polymer"
Sensors 2015, 15, 2388-2398 [abstract] #OpenAccess
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M.M. Dîrtu, F. Schmit, A.D. Naik, I. Rusu, A. Rotaru, S. Rackwitz, J.A. Wolny, V. Schünemann, L. Spinu, and Y. Garcia
"Two-Step Spin Transition in a 1D FeII 1,2,4-Triazole Chain Compound"
Chem. Eur. J. 2015, 21, 5843-5855 [abstract]
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B. Pinter, K.T. Smith, M. Kamitani, E.M. Zolnhofer, B.L. Tran, S. Fortier, M. Pink, G. Wu, B.C. Manor, K. Meyer, M. Baik, and D.J. Mindiola
"Cyclo-P3 Complexes of Vanadium: Redox Properties and Origin of the31 P NMR Chemical Shift"
J. Am. Chem. Soc. 2015, 137, 15247-15261 [abstract]
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C. Ducloiset, P. Jouin, E. Paredes, R. Guillot, M. Sircoglou, M. Orio, W. Leibl, and A. Aukauloo
"Monoanionic Dipyrrin-Pyridine Ligands: Synthesis, Structure and Photophysical Properties"
Eur. J. Inorg. Chem. 2015, 2015, 5405-5410 [abstract]
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M. Bender, P. Comba, S. Demeshko, M. Großhauser, D. Müller, and H. Wadepohl
"Theoretically Predicted and Experimentally Observed Relaxation Pathways of two Heterodinuclear 3d-4f Complexes"
Z. anorg. allg. Chem. 2015, 641, 2291-2299 [abstract]
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D. Chiruta, C. Jureschi, J. Linares, P.R. Dahoo, Y. Garcia, and A. Rotaru
"On the origin of multi-step spin transition behaviour in 1D nanoparticles"
Eur. Phys. J. B 2015, 88, 233 [abstract]
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H. Kropp, A. Scheurer, F.W. Heinemann, J. Bendix, and K. Meyer
"Coordination-Induced Spin-State Change in Manganese(V) Complexes: The Electronic Structure of Manganese(V) Nitrides"
Inorg. Chem. 2015, 54, 3562-3572 [abstract]
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K. Ray, F. Heims, M. Schwalbe, and W. Nam
"High-valent metal-oxo intermediates in energy demanding processes: from dioxygen reduction to water splitting"
Curr. Opin. Chem. Biol. 2015, 25, 159-171 [abstract]
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A.J. Fitzpatrick, H.M. O'Connor, and G.G. Morgan
"A room temperature spin crossover ionic liquid"
Dalton Trans. 2015, 44, 20839-20842 [abstract]
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G. Alcover-Fortuny, C. de Graaf, and R. Caballol
"Spin-crossover in phenylazopyridine-functionalized Ni–porphyrin: trans–cis isomerization triggered by π–π interactions"
Phys. Chem. Chem. Phys. 2015, 17, 217-225 [abstract]
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S. Mai, P. Marquetand, and L. González
"A general method to describe intersystem crossing dynamics in trajectory surface hopping"
Int. J. Quantum Chem. 2015, 115, 1215-1231 [abstract] #OpenAccess
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A.J. Fitzpatrick, E. Trzop, H. Müller-Bunz, M.M. Dîrtu, Y. Garcia, E. Collet, and G.G. Morgan
"Electronic vs. structural ordering in a manganese(iii ) spin crossover complex"
Chem. Commun. 2015, 51, 17540-17543 [abstract]
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T. Zhao, L. Cuignet, M.M. Dîrtu, M. Wolff, V. Spasojevic, I. Boldog, A. Rotaru, Y. Garcia, and C. Janiak
"Water effect on the spin-transition behavior of Fe(ii ) 1,2,4-triazole 1D chains embedded in pores of MCM-41"
J. Mater. Chem. C 2015, 3, 7802-7812 [abstract] #OpenAccess
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M. Gennari, D. Brazzolotto, S. Yu, J. Pécaut, C. Philouze, M. Rouzières, R. Clérac, M. Orio, and C. Duboc
"Effect of the Metal on Disulfide/Thiolate Interconversion: Manganese versus Cobalt"
Chem. Eur. J. 2015, 21, 18770-18778 [abstract]
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S. Samanta, S. Demesko, S. Dechert, and F. Meyer
"A Two-in-one Pincer Ligand and its Diiron(II) Complex Showing Spin State Switching in Solution through Reversible Ligand Exchange"
Angew. Chem. Int. Ed. 2015, 54, 583-587 [abstract]
DOI: 10.1002/anie.201408966

M. Álvarez-Moreno, C. de Graaf, N. López, F. Maseras, J.M. Poblet, and C. Bo
"Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform"
J. Chem. Inf. Model. 2015, 55, 95-103 [abstract]
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S. Mai, P. Marquetand, and L. González
"A Static Picture of the Relaxation and Intersystem Crossing Mechanisms of Photoexcited 2-Thiouracil"
J. Phys. Chem. A 2015, 119, 9524-9533 [abstract] #OpenAccess
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M. Foscato, B.J. Houghton, G. Occhipinti, R.J. Deeth, and V.R. Jensen
"Ring Closure To Form Metal Chelates in 3D Fragment-Based de Novo Design"
J. Chem. Inf. Model. 2015, 55, 1844-1856 [abstract]
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A. Mirats, J. Alí-Torres, L. Rodríguez-Santiago, M. Sodupe, and G. La Penna
"Dioxygen activation in the Cu–amyloid β complex"
Phys. Chem. Chem. Phys. 2015, 17, 27270-27274 [abstract]
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B. Krámos, and J. Oláh
"The mechanism of human aromatase (CYP 19A1) revisited: DFT and QM/MM calculations support a compound I-mediated pathway for the aromatization process"
Struct. Chem. 2015, 26, 279-300 [abstract]
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A. Ure, and A. McDonald
"Nucleophilic Reactivity of a Metal-Bound Superoxide Ligand"
Synlett 2015, 26, 2060-2066 [abstract]
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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
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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M. Radoń, P. Rejmak, M. Fitta, M. Bałanda, and J. Szklarzewicz
"How can [MoIV (CN)6 ]2− , an apparently octahedral (d)2 complex, be diamagnetic? Insights from quantum chemical calculations and magnetic susceptibility measurements"
Phys. Chem. Chem. Phys. 2015, 17, 14890-14902 [abstract]
DOI: 10.1039/C4CP04863F

M. Radoń
"Role of Spin States in Nitric Oxide Binding to Cobalt(II) and Manganese(II) Porphyrins. Is Tighter Binding Always Stronger?"
Inorg. Chem. 2015, 54, 5634-5645 [abstract]
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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]
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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]
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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]
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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]
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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]
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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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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]
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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]
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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]
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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]
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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]
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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]
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E.M. Zolnhofer, M. Käß, M.M. Khusniyarov, F.W. Heinemann, L. Maron, M. van Gastel, E. Bill, and K. Meyer
"An Intermediate Cobalt(IV) Nitrido Complex and its N-Migratory Insertion Product"
J. Am. Chem. Soc. 2014, 136, 15072-15078 [abstract]
DOI: 10.1021/ja508144j

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

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

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

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

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

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

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