2024

Buchhorn, Moritz ; Krewald, Vera (2024)
AOMadillo: a program for fitting angular overlap model parameters.
In: Journal of Computational Chemistry, 45 (2)
doi: 10.1002/jcc.27224
Artikel, Bibliographie

Cao, Qun ; Diefenbach, Martin ; Maguire, Calum ; Krewald, Vera ; Muldoon, Mark J. ; Hintermair, Ulrich (2024)
Water Co-catalysis in aerobic Olefin epoxidation mediated by Ruthenium Oxo complexes.
In: Chemical Science
doi: 10.1039/D3SC05516G
Artikel, Bibliographie

Gallenkamp, Charlotte ; Kramm, Ulrike I. ; Krewald, Vera (2024)
FeN4 environments upon reduction: a computational analysis of spin states, spectroscopic properties, and active species.
In: JACS Au - an open access journal of the American Chemical Society
doi: 10.1021/jacsau.3c00714
Artikel, Bibliographie

Heppe, Nils ; Gallenkamp, Charlotte ; Snitkoff-Sol, Rifael Z. ; Paul, Stephen D. ; Segura-Salas, Nicole ; Haak, Hendrik ; Moritz, Dominik C. ; Kaiser, Bernhard ; Jaegermann, Wolfram ; Potapkin, Vasily ; Jafari, Atefeh ; Schünemann, Volker ; Leupold, Olaf ; Elbaz, Lior ; Krewald, Vera ; Kramm, Ulrike I. (2024)
Applying nuclear forward scattering as in situ and operando tool for the characterization of FeN4 moieties in the hydrogen evolution reaction.
In: Journal of the American Chemical Society, 146 (18)
doi: 10.1021/jacs.4c00436
Artikel, Bibliographie

Scherz, Frederik ; Bauer, Markus ; Domenianni, Luis ; Hoyer, Carolin ; Schmidt, Jonas ; Sarkar, Biprajit ; Vöhringer, Peter ; Krewald, Vera (2024)
Ultrafast photogeneration of a metal-organic nitrene from 1,1’-diazidoferrocene.
In: Chemical Science, 15 (18)
doi: 10.1039/D4SC00883A
Artikel, Bibliographie

Pocock, Emily ; Diefenbach, Martin ; Hood, Thomas M. ; Nunn, Michael ; Richards, Emma ; Krewald, Vera ; Webster, Ruth L. (2024)
Synthetic and mechanistic studies into the reductive functionalization of nitro compounds catalyzed by an iron(salen) complex.
In: Journal of the American Chemical Society, 146 (29)
doi: 10.1021/jacs.4c02797
Artikel, Bibliographie

Escomel, Léon ; Martins, Frederico F. ; Vendier, Laure ; Coffinet, Anaïs ; Queyriaux, Nicolas ; Krewald, Vera ; Simonneau, Antoine (2024)
Coordination of Al(C6F5)3vs. B(C6F5)3 on group 6 end-on dinitrogen complexes: chemical and structural divergences.
In: Chemical Science, 15 (29)
doi: 10.1039/d4sc02713b
Artikel, Bibliographie

2023

Heppe, Nils ; Gallenkamp, Charlotte ; Paul, Stephen Daniel ; Segura-Salas, Nicole ; Rhein, Niklas von ; Kaiser, Bernd ; Jaegermann, Wolfram ; Jafari, Atefeh ; Sergueev, Ilya ; Krewald, Vera ; Kramm, Ulrike I. (2023)
Substituent effects in iron porphyrin catalysts for the hydrogen evolution reaction.
In: Chemistry – A European Journal, 29 (10)
doi: 10.1002/chem.202202465
Artikel, Bibliographie

Elvers, Benedict Josua ; Pätsch, Sebastian ; Bandaru, Siva S. M. ; Krewald, Vera ; Schulzke, Carola ; Fischer, Christian (2023)
Feinabstimmung der Redoxeigenschaften von heteroleptischen Molybdän-Komplexen mittels Ligand-Ligand-Kooperativität.
In: Angewandte Chemie
doi: 10.1002/ange.202303151
Artikel, Bibliographie

Buchhorn, Moritz ; Krewald, Vera (2023)
The π-interactions of ammonia ligands evaluated by ab initio ligand field theory.
In: Dalton Transactions
doi: 10.1039/D3DT00511A
Artikel, Bibliographie

Materzok, Tobias (2023)
Unraveling Molecular Mechanisms of Gecko Adhesion: Multi-Scale Molecular Dynamics.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00023297
Dissertation, Erstveröffentlichung, Verlagsversion

Šrut, Adam ; Lear, Benjamin J. ; Krewald, Vera (2023)
The Marcus dimension: identifying the nuclear coordinate for electron transfer from ab initio calculations.
In: Chemical Science, 14 (34)
doi: 10.1039/D3SC01402A
Artikel, Bibliographie

Hood, Thomas M. ; Lau, Samantha ; Diefenbach, Martin ; Firmstone, Leah ; Mahon, Mary ; Krewald, Vera ; Webster, Ruth L. (2023)
The Complex Reactivity of [(salen)Fe]2(μ-O) with HBpin and Its Implications in Catalysis.
In: ACS Catalysis, 13
doi: 10.1021/acscatal.3c02898
Artikel, Bibliographie

Papadakis, Michael ; Barrozo, Alexandre ; Delmotte, Léa ; Straistari, Tatiana ; Shova, Sergiu ; Réglier, Marius ; Krewald, Vera ; Bertaina, Sylvain ; Hardré, Renaud ; Orio, Maylis (2023)
How Metal Nuclearity Impacts Electrocatalytic H₂ Production in Thiocarbohydrazone-Based Complexes.
In: Inorganics, 11 (4)
doi: 10.3390/inorganics11040149
Artikel, Bibliographie

Šrut, Adam ; Krewald, Vera (2023)
Vibrational coherences of the photoinduced mixed-valent Creutz–Taube Ion revealed by excited state dynamics.
In: The Journal of Physical Chemistry A
doi: 10.1021/acs.jpca.3c04415
Artikel, Bibliographie

Martins, Frederico F. ; Krewald, Vera (2023)
Cooperative dinitrogen activation: identifying the push‐pull effects of transition metals and Lewis acids in molecular orbital diagrams.
In: European Journal of Inorganic Chemistry, 26 (35)
doi: 10.1002/ejic.202300268
Artikel, Bibliographie

Chrysina, Maria ; Drosou, Maria ; Castillo, Rebeca G. ; Reus, Michael ; Neese, Frank ; Krewald, Vera ; Pantazis, Dimitrios A. ; DeBeer, Serena (2023)
Nature of s-states in the Oxygen-evolving complex resolved by high-energy resolution fluorescence detected x-ray absorption spectroscopy.
In: Journal of the American Chemical Society, 145 (47)
doi: 10.1021/jacs.3c06046
Artikel, Bibliographie

Verplancke, Hendrik ; Diefenbach, Martin ; Lienert, Jonas N. ; Ugandi, Mihkel ; Kitsaras, Marios‐Petros ; Roemelt, Michael ; Stopkowicz, Stella ; Holthausen, Max C. (2023)
Another torture track for quantum chemistry: reinvestigation of the benzaldehyde amidation by nitrogen‐atom transfer from Platinum(II) and Palladium(II) metallonitrenes.
In: Israel Journal of Chemistry, 63 (7-8)
doi: 10.1002/ijch.202300060
Artikel, Bibliographie

Materzok, Tobias ; Eslami, Hossein ; Gorb, Stanislav N. ; Müller‐Plathe, Florian (2023)
Understanding Humidity‐Enhanced Adhesion of Geckos: Deep Neural Network‐Assisted Multi‐Scale Molecular Modeling.
In: Small : nano micro, 19 (22)
doi: 10.1002/smll.202206085
Artikel, Bibliographie

Elvers, Benedict J. ; Pätsch, Sebastian ; Bandaru, Siva S. M. ; Krewald, Vera ; Schulzke, Carola ; Fischer, Christian (2023)
Fine‐Tuning Redox Properties of Heteroleptic Molybdenum Complexes through Ligand‐Ligand‐Cooperativity.
In: Angewandte Chemie International Edition, 62 (25)
doi: 10.1002/anie.202303151
Artikel, Bibliographie

2022

Ni, Lingmei ; Gallenkamp, Charlotte ; Wagner, Stephan ; Bill, Eckhard ; Krewald, Vera ; Kramm, Ulrike I. (2022)
Identification of the catalytically dominant iron environment in iron- and nitrogen-doped carbon catalysts for the oxygen reduction reaction.
In: Journal of the American Chemical Society, 144 (37)
doi: 10.1021/jacs.2c04865
Artikel, Bibliographie

Barrett, Adam N. ; Diefenbach, Martin ; Mahon, Mary F. ; Krewald, Vera ; Webster, Ruth L. (2022)
An Iron‐Catalyzed Route to Dewar 1,3,5‐Triphosphabenzene and Subsequent Reactivity.
In: Angewandte Chemie, (Early Access)
doi: 10.1002/ange.202208663
Artikel, Bibliographie

Fritz, Maximilian ; Rupp, Severine ; Kiene, Ciara Isabel ; Kisan, Sesha ; Telser, Joshua ; Würtele, Christian ; Krewald, Vera ; Schneider, Sven (2022)
Photoelectrochemical Conversion of Dinitrogen to Benzonitrile: Selectivity Control by Electrophile‐ versus Proton‐Coupled Electron Transfer.
In: Angewandte Chemie International Edition, 61 (35)
doi: 10.1002/anie.202205922
Artikel, Bibliographie

Buchhorn, Moritz ; Deeth, Robert J. ; Krewald, Vera (2022)
Revisiting the Fundamental Nature of Metal‐Ligand Bonding: An Impartial and Automated Fitting Procedure for Angular Overlap Model Parameters.
In: Chemistry – A European Journal, 2022
doi: 10.1002/chem.202103775
Artikel, Bibliographie

Blackaby, William J. M. ; Harriman, Katie L. M. ; Greer, Samuel M. ; Folli, Andrea ; Hill, Stephen ; Krewald, Vera ; Mahon, Mary F. ; Murphy, Damien M. ; Murugesu, Muralee ; Richards, Emma ; Suturina, Elizaveta ; Whittlesey, Michael K. (2022)
Extreme g-Tensor Anisotropy and Its Insensitivity to Structural Distortions in a Family of Linear Two-Coordinate Ni(I) Bis-N-heterocyclic Carbene Complexes.
In: Inorganic Chemistry, 61 (3)
doi: 10.1021/acs.inorgchem.1c02413
Artikel, Bibliographie

Gallenkamp, Charlotte (2022)
Developing molecular models for the prediction of spectroscopic properties of FeNC electrocatalyst active sites using DFT.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00021590
Dissertation, Erstveröffentlichung, Verlagsversion

Materzok, Tobias ; De Boer, Danna ; Gorb, Stanislav ; Müller‐Plathe, Florian (2022)
Gecko adhesion on flat and rough surfaces: simulations with a multi‐scale molecular model.
In: Small : nano micro, 18 (35)
doi: 10.1002/smll.202201674
Artikel, Bibliographie

2021

Kolos, Jürgen M. ; Pomplun, Sebastian ; Jung, Sascha ; Rieß, Benedikt ; Purder, Patrick L. ; Voll, Andreas M. ; Merz, Stephanie ; Gnatzy, Monika ; Geiger, Thomas M. ; Quist-Løkken, Ingrid ; Jatzlau, Jerome ; Knaus, Petra ; Holien, Toril ; Bracher, Andreas ; Meyners, Christian ; Czodrowski, Paul ; Krewald, Vera ; Hausch, Felix (2021)
Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides.
In: Chemical Science, 12 (44)
doi: 10.1039/D1SC04638A
Artikel, Bibliographie

Elvers, Benedict Josua ; Krewald, Vera ; Schulzke, Carola ; Fischer, Christian (2021)
Reduction induced S-nucleophilicity in mono-dithiolene molybdenum complexes - in situ generation of sulfonium ligands.
In: Chemical Communications
doi: 10.1039/D1CC05335C
Artikel, Bibliographie

Brinkmeier, Alexander ; Schulz, Roland A. ; Buchhorn, Moritz ; Spyra, Can-Jerome ; Dechert, Sebastian ; Demeshko, Serhiy ; Krewald, Vera ; Meyer, Franc (2021)
Structurally Characterized μ-1,2-Peroxo/Superoxo Dicopper(II) Pair.
In: Journal of the American Chemical Society, 143 (27)
doi: 10.1021/jacs.1c04316
Artikel, Bibliographie

Ni, Lingmei ; Gallenkamp, Charlotte ; Paul, Stephen ; Kübler, Markus ; Theis, Pascal ; Chabbra, Sonia ; Hofmann, Kathrin ; Bill, Eckhard ; Schnegg, Alexander ; Albert, Barbara ; Krewald, Vera ; Kramm, Ulrike I. (2021)
Active Site Identification in FeNC Catalysts and Their Assignment to the Oxygen Reduction Reaction Pathway by In Situ 57Fe Mössbauer Spectroscopy.
In: Advanced Energy and Sustainability Research
doi: 10.1002/aesr.202000064
Artikel, Bibliographie

Elvers, Benedict J. ; Sawall, Mathias ; Oberem, Elisabeth ; Heckenberger, Kilian ; Ludwig, Ralf ; Neymeyr, Klaus ; Schulzke, Carola ; Krewald, Vera ; Fischer, Christian (2021)
Towards operando IR- and UV-vis-spectro-electrochemistry: a comprehensive matrix factorisation study on sensitive and transient molybdenum and tungsten mono-dithiolene complexes.
In: Chemistry – Methods, 1 (1)
doi: 10.1002/cmtd.202000040
Artikel, Bibliographie

Gallenkamp, Charlotte ; Kramm, Ulrike I. ; Krewald, Vera (2021)
Spectroscopic discernibility of dopants and axial ligands in pyridinic FeN4 environments relevant to single-atom catalysts.
In: Chemical Communications, 57
doi: 10.1039/D0CC06237E
Artikel, Bibliographie

Schluschaß, Bastian ; Borter, Jan-Hendrik ; Rupp, Severine ; Demeshko, Serhiy ; Herwig, Christian ; Limberg, Christian ; Maciulis, Nicholas A. ; Schneider, Jessica ; Würtele, Christian ; Krewald, Vera ; Schwarzer, Dirk ; Schneider, Sven (2021)
Cyanate Formation via Photolytic Splitting of Dinitrogen.
In: JACS Au - an open access journal of the American Chemical Society, 1 (6)
doi: 10.1021/jacsau.1c00117
Artikel, Bibliographie

Schneider, Jurek (2021)
Development and Application of Multiscale Methods for Simulating Polymer Properties.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00019100
Dissertation, Erstveröffentlichung, Verlagsversion

2020

Provis-Evans, Cei ; Lau, Samantha ; Krewald, Vera ; Webster, Ruth (2020)
Regioselective Alkyne Cyclotrimerization with an In Situ-Generated [Fe(II)H(salen)]·Bpin Catalyst.
In: ACS Catalysis, 2020
doi: 10.1021/acscatal.0c03068
Artikel, Bibliographie

Gallenkamp, Charlotte ; Kramm, Ulrike I. ; Proppe, Jonny ; Krewald, Vera (2020)
Calibration of Computational Mössbauer Spectroscopy to Unravel Active Sites in FeNC-Catalysts for the Oxygen Reduction Reaction.
In: International Journal of Quantum Chemistry
doi: 10.1002/qua.26394
Artikel, Bibliographie

Rupp, Severine ; Plasser, Felix ; Krewald, Vera (2020)
Multi-tier electronic structure analysis of Sita's Mo and W complexes capable of thermal or photochemical N2 splitting.
In: European Journal of Inorganic Chemistry, 2020
doi: 10.1002/ejic.201901304
Artikel, Bibliographie

2019

Stein, Christopher J. ; Pantazis, Dimitrios A. ; Krewald, Vera (2019)
Orbital Entanglement Analysis of Exchange-Coupled Systems.
In: The Journal of Physical Chemistry Letters, 10
doi: 10.1021/acs.jpclett.9b02417
Artikel, Bibliographie

Krewald, Vera ; Neese, Frank ; Pantazis, Dimitrios A. (2019)
Implications of structural heterogeneity for the electronic structure of the final oxygen-evolving intermediate in photosystem II.
In: Journal of Inorganic Biochemistry
doi: 10.1016/j.jinorgbio.2019.110797
Artikel, Bibliographie

Krewald, Vera (2019)
Steric Switching From Photochemical to Thermal N2 Splitting: A Computational Analysis of the Isomerization Reaction {(Cp*)(Am)Mo}2(μ-η1:η1-N2) → {(Cp*)(Am)Mo}2(μ-N)2.
In: Frontiers in Chemistry, 7
doi: 10.3389/fchem.2019.00352
Artikel, Bibliographie

Krewald, Vera ; Pantazis, Dimitrios A.
Hrsg.: Broclawik, Ewa ; Borowski, Tomasz ; Radoń, Mariusz (2019)
Applications of the Density Matrix Renormalization Group to Exchange-Coupled Transition Metal Systems.
In: Transition Metals in Coordination Environments: Computational Chemistry and Catalysis Viewpoints
doi: 10.1007/978-3-030-11714-6_4
Buchkapitel, Bibliographie

2018

Blackaby, William J. M. ; Sabater, Sara ; Poulten, Rebecca C. ; Page, Michael J. ; Folli, Andrea ; Krewald, Vera ; Mahon, Mary F. ; Murphy, Damien M. ; Richards, Emma ; Whittlesey, Michael K. (2018)
Mono- and dinuclear Ni(I) products formed upon bromide abstraction from the Ni(i) ring-expanded NHC complex [Ni(6-Mes)(PPh3)Br].
In: Dalton Transactions, 47 (3)
doi: 10.1039/c7dt04187j
Artikel, Bibliographie

Krewald, Vera (2018)
Dinitrogen photoactivation: status quo and future perspectives.
In: Dalton Transactions, 47 (31)
doi: 10.1039/c8dt00418h
Artikel, Bibliographie

Krewald, Vera ; González, Leticia (2018)
A Valence-Delocalised Osmium Dimer capable of Dinitrogen Photocleavage: Ab Initio Insights into Its Electronic Structure.
In: Chemistry - A European Journal, 24 (20)
doi: 10.1002/chem.201704651
Artikel, Bibliographie

Roemelt, Michael ; Krewald, Vera ; Pantazis, Dimitrios A. (2018)
Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex.
In: Journal of Chemical Theory and Computation, 14 (1)
doi: 10.1021/acs.jctc.7b01035
Artikel, Bibliographie

Schendzielorz, Florian ; Finger, Markus ; Abbenseth, Josh ; Würtele, Christian ; Krewald, Vera ; Schneider, Sven (2018)
Metal-Ligand Cooperative Synthesis of Benzonitrile by Electrochemical Reduction and Photolytic Splitting of Dinitrogen.
In: Angewandte Chemie International Edition, 58 (3)
doi: 10.1002/anie.201812125
Artikel, Bibliographie

2017

Kusen, Peter M. ; Wandrey, Georg ; Krewald, Vera ; Holz, Martina ; Meyer zu Berstenhorst, Sonja ; Büchs, Jochen ; Pietruszka, Jörg (2017)
Light-controlled gene expression in yeast using photocaged Cu(2+).
In: Journal of biotechnology, 258
doi: 10.1016/j.jbiotec.2017.04.032
Artikel, Bibliographie

Lohmiller, Thomas ; Krewald, Vera ; Sedoud, Arezki ; Rutherford, A. William ; Neese, Frank ; Lubitz, Wolfgang ; Pantazis, Dimitrios A. ; Cox, Nicholas (2017)
The First State in the Catalytic Cycle of the Water-Oxidizing Enzyme: Identification of a Water-Derived μ-Hydroxo Bridge.
In: Journal of the American Chemical Society, 139 (41)
doi: 10.1021/jacs.7b05263
Artikel, Bibliographie

2016

Krewald, Vera ; Neese, Frank ; Pantazis, Dimitrios A. (2016)
Redox potential tuning by redox-inactive cations in nature's water oxidizing catalyst and synthetic analogues.
In: Physical Chemistry Chemical Physics, 18 (16)
doi: 10.1039/C5CP07213A
Artikel, Bibliographie

Krewald, Vera ; Pantazis, Dimitrios A. (2016)
Understanding and tuning the properties of redox-accumulating manganese helicates.
In: Dalton Transactions, 45 (47)
doi: 10.1039/C6DT02800D
Artikel, Bibliographie

Krewald, Vera ; Retegan, Marius ; Neese, Frank ; Lubitz, Wolfgang ; Pantazis, Dimitrios A. ; Cox, Nicholas (2016)
Spin State as a Marker for the Structural Evolution of Nature’s Water-Splitting Catalyst.
In: Inorganic Chemistry, 55 (2)
doi: 10.1021/acs.inorgchem.5b02578
Artikel, Bibliographie

Krewald, Vera ; Retegan, Marius ; Pantazis, Dimitrios A. (2016)
Principles of Natural Photosynthesis.
In: Solar Energy for Fuels
doi: 10.1007/128_2015_645
Buchkapitel, Bibliographie

Retegan, Marius ; Krewald, Vera ; Mamedov, Fikret ; Neese, Frank ; Lubitz, Wolfgang ; Cox, Nicholas ; Pantazis, Dimitrios A. (2016)
A five-coordinate Mn(IV) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding.
In: Chemical Science, 7 (1)
doi: 10.1039/C5SC03124A
Artikel, Bibliographie

2015

Beckwith, Martha A. ; Ames, William ; Vila, Fernando D. ; Krewald, Vera ; Pantazis, Dimitrios A. ; Mantel, Claire ; Pécaut, Jacques ; Gennari, Marcello ; Duboc, Carole ; Collomb, Marie-Noëlle ; Yano, Junko ; Rehr, John J. ; Neese, Frank ; DeBeer, Serena (2015)
How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II.
In: Journal of the American Chemical Society, 137 (40)
doi: 10.1021/jacs.5b00783
Artikel, Bibliographie

Krewald, Vera ; Neese, Frank ; Pantazis, Dimitrios A. (2015)
Resolving the Manganese Oxidation States in the Oxygen-evolving Catalyst of Natural Photosynthesis.
In: Israel Journal of Chemistry, 55 (11-12)
doi: 10.1002/ijch.201500051
Artikel, Bibliographie

Krewald, Vera ; Retegan, Marius ; Cox, Nicholas ; Messinger, Johannes ; Lubitz, Wolfgang ; DeBeer, Serena ; Neese, Frank ; Pantazis, Dimitrios A. (2015)
Metal oxidation states in biological water splitting.
In: Chemical Science, 6 (3)
doi: 10.1039/C4SC03720K
Artikel, Bibliographie

Martin-Diaconescu, Vlad ; Gennari, Marcello ; Gerey, Bertrand ; Tsui, Emily ; Kanady, Jacob ; Tran, Rosalie ; Pécaut, Jacques ; Maganas, Dimitrios ; Krewald, Vera ; Gouré, Eric ; Duboc, Carole ; Yano, Junko ; Agapie, Theodor ; Collomb, Marie-Noelle ; DeBeer, Serena (2015)
Ca K-Edge XAS as a Probe of Calcium Centers in Complex Systems.
In: Inorganic Chemistry, 54 (4)
doi: 10.1021/ic501991e
Artikel, Bibliographie

2014

Lohmiller, Thomas ; Krewald, Vera ; Navarro, Montserrat Pérez ; Retegan, Marius ; Rapatskiy, Leonid ; Nowaczyk, Marc M. ; Boussac, Alain ; Neese, Frank ; Lubitz, Wolfgang ; Pantazis, Dimitrios A. ; Cox, Nicholas (2014)
Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S2 state: a combined EPR and DFT study.
In: Physical Chemistry Chemical Physics, 16 (24)
doi: 10.1039/c3cp55017f
Artikel, Bibliographie

2013

Krewald, Vera ; Lassalle-Kaiser, Benedikt ; Boron, Thaddeus T. ; Pollock, Christopher J. ; Kern, Jan ; Beckwith, Martha A. ; Yachandra, Vittal K. ; Pecoraro, Vincent L. ; Yano, Junko ; Neese, Frank ; DeBeer, Serena (2013)
The Protonation States of Oxo-Bridged Mn(IV) Dimers Resolved by Experimental and Computational Mn K Pre-Edge X-ray Absorption Spectroscopy.
In: Inorganic Chemistry, 52 (22)
doi: 10.1021/ic4008203
Artikel, Bibliographie

Krewald, Vera ; Neese, Frank ; Pantazis, Dimitrios A. (2013)
On the Magnetic and Spectroscopic Properties of High-Valent Mn3CaO4 Cubanes as Structural Units of Natural and Artificial Water-Oxidizing Catalysts.
In: Journal of the American Chemical Society, 135 (15)
doi: 10.1021/ja312552f
Artikel, Bibliographie

Lassalle-Kaiser, Benedikt ; Boron, Thaddeus T. ; Krewald, Vera ; Kern, Jan ; Beckwith, Martha A. ; Delgado-Jaime, Mario U. ; Schroeder, Henning ; Alonso-Mori, Roberto ; Nordlund, Dennis ; Weng, Tsu-Chien ; Sokaras, Dimosthenis ; Neese, Frank ; Bergmann, Uwe ; Yachandra, Vittal K. ; DeBeer, Serena ; Pecoraro, Vincent L. ; Yano, Junko (2013)
Experimental and Computational X-ray Emission Spectroscopy as a Direct Probe of Protonation States in Oxo-Bridged Mn(IV) Dimers Relevant to Redox-Active Metalloproteins.
In: Inorganic Chemistry, 52 (22)
doi: 10.1021/ic400821g
Artikel, Bibliographie

2012

Milischuk, Anatoli A. ; Krewald, Vera ; Ladanyi, Branka M. (2012)
Water dynamics in silica nanopores: The self-intermediate scattering functions.
In: The Journal of Chemical Physics, 136 (22)
doi: 10.1063/1.4724101
Artikel, Bibliographie

2011

Ames, William ; Pantazis, Dimitrios A. ; Krewald, Vera ; Cox, Nicholas ; Messinger, Johannes ; Lubitz, Wolfgang ; Neese, Frank (2011)
Theoretical Evaluation of Structural Models of the S2 State in the Oxygen Evolving Complex of Photosystem II: Protonation States and Magnetic Interactions.
In: Journal of the American Chemical Society, 133 (49)
doi: 10.1021/ja2041805
Artikel, Bibliographie

2010

Pantazis, Dimitrios A. ; Krewald, Vera ; Orio, Maylis ; Neese, Frank (2010)
Theoretical magnetochemistry of dinuclear manganese complexes: broken symmetry density functional theory investigation on the influence of bridging motifs on structure and magnetism.
In: Dalton Transactions, 39 (20)
doi: 10.1039/c001286f
Artikel, Bibliographie