Klaus R. Liedl Research Team Homepage

Dr. Maren Podewitz


Theoretical Chemistry
Faculty of Chemistry and Pharmacy
Center for Molecular Biosciences
Leopold-Franzens-University Innsbruck
Maren Podewitz


CCB - Centrum für Chemie und Biomedizin (Room L.01.152)
Innrain 80/82, A-6020 Innsbruck, Austria


Theoretical and Computational Chemistry:
  • Understanding functionality and selectivity of chemical reactions and biomolecular structures

  • Multi-scale modelling in computational catalysis with transition metal catalysts

  • Elucidating physico-chemical properties of novel materials

  • Google Scholar

Grants and Fellowships

Lise Meitner Grant of the Austrian Science Fund, 2017-2021

TWF Grant, 2016-2018

GAIN travel grant, 2012

Fellowship of the German Academic Exchange Service (DAAD) for postdoctoral research, 2011-2012

ETH Zürich travel grant, 2009

Scholarship of the German National Academic Foundation (Studienstiftung des deutschen Volkes), 2004-2007

Scholarship to pursue bachelor studies of the "Fond der Chemischen Industrie", 2002-2004

Awards and Honours

Best oral presentation, ISOM23, Barcelona, 2019

Award for outstanding bachelor studies of the German Chemical Society Jena, 2005

1st prize Youth Research Competition (Jugend Forscht), national level,
Special award Youth Research Competition, federal level, 2002


Gesellschaft Österreichischer Chemiker GÖCH, member, since 2015

Gesellschaft deutscher Chemiker GdCh, Germany, member, since 2005

Elected member of the chemistry student representatives Jena, 2004-2005


"The Interplay of VSCF/VCI calculations and Matrix-Isolation IR Spectroscopy - Mid Infrared Spectrum of CH3CH2F and CD3CD2F"
Journal of Molecular Spectroscopy, 367 (2020), 111224.

"Crystal Structure and Properties of a UV-transparent High-Pressure Polymorph of Mg3TeO6 with Second Harmonic Generation Response"
European Journal of Inorganic Chemistry, 43 (2019), 4668-4676.

"Coil-Globule Transition Thermodynamics of Poly(N-isopropylacrylamide)"
Journal of Physical Chemistry B, 2019, 123, 8838-8847.

"Toward Elimination of Discrepancies Between Theory and Experiment: Anharmonic Rotational-Vibrational Spectrum of Water in Solid Noble Gas Matrices"
Journal of Physical Chemistry A, 2019, 123, 8234-8242.

"Zinc Substitution of Cobalt in Vitamin B12 - Zincobyric acid and Zincobalamin as Luminescent Structural B12-Mimics"
Angewandte Chemie International Edition, 2019, 58, 14568-14572.

"The Corrin Ligand is a Molecular Entatic State Module Evolved to Enhance Catalysis by B12-Cofactors"
Angewandte Chemie International Edition, 2019, 58, 10756-10760.

"Mechanism of Olefin Metathesis with Neutral and Cationic Molybdenum Imido Alkylidene N Heterocyclic Carbene Complexes"
Journal of the American Chemical Society, 2019, 141, 8264-8276.

"Novel Types of Hypermodified Fluorescent Phyllobilins from Breakdown of Chlorophyll in Senescent Leaves of Grapevine (Vitis vinifera)"
Chemistry - A European Journal, 2018, 24, 17268-17279.

"Low frequency vibrational anharmonicity and nuclear spin effects of Cl(H2) and Cl(D2)"
Journal of Chemical Physics, 2018, 149, 174310.

"Phase Diagram of a Stratum Corneum Lipid Mixture"
Journal of Physical Chemistry B, 2018, 122, 10505-10521.

"Cu[B2(SO4)4] and Cu[B(SO4)2(HSO4)]- Two Silicate Analogue Borosulfates Differing in their Dimensionality: A Comparative Study of Stability and Acidity"
Angewandte Chemie International Edition, 2018, 57, 9548-9552.

"Electrostatic recognition in substrate binding to serine proteases"
Journal of Molecular Recognition, 2018, 31, e2727.

"Cobaltocenylidene, a mesoionic metalloceno carbene, stabilized in a gold (III) complex"
Chemistry - A European Journal, 2018, 24, 3165-3169.

"Highly Electrophilic, Catalytically Active and Redox-Responsive Cobaltoceniumyl and Ferrocenyl Triazolylidene Coinage Metal Complexes"
Chemistry - A European Journal, 2018, 24, 3742-3753.

"Pyro-Phyllobilins: Elusive Chlorophyll Catabolites Lacking a Critical Carboxylate Function of the Natural Chlorophylls"
Chemistry - A European Journal, 2018, 24, 2987-2998.

"High-Pressure Synthesis and Characterization of the Ammonium Yttrium Borate (NH4)YB8O14"
Inorganic Chemistry, 2017, 56, 14291-14299.

"CaB2S4O16-A borosulfate exhibiting a new structure type with phyllosilicate analogue topology"
Chemistry - A European Journal, 2017, 23, 16773-16781.

"Balance between hydration enthalpy and entropy is important for ice binding surfaces in Antifreeze Proteins"
Scientific Reports, 2017, 7, 11901.

"Ag[B(SO4)2] Synthesis, crystal structure, and characterization of the first precious metal borosulfate"
European Journal of Inorganic Chemistry, 2017, 34, 3981-3989.

"Binding Pose Flip Explained via Enthalpic and Entropic Contributions"
Journal of Chemical Information and Modeling, 2017, 57, 345-354.

"Chlorophyll-Derived Yellow Phyllobilins of Higher Plants as Medium-Responsive Chiral Photoswitch"
Angewandte Chemie International Edition, 2016, 55, 15760-15765.

"Enthalpic and Entropic Contributions to Hydrophobicity"
Journal of Chemical Theory and Computation, 2016, 12, 4600-4610.

"Unique Macrocycles in the Taiwan Traditional Chinese Medicine Database"
Planta Medica, 2015, 81, 459-466.

"Density Functional Theory for Transition Metal Chemistry: The Case of a Water Splitting Ruthenium Cluster"
Modeling Molecular Properties, 2011, 139-163.

"An Enquiry into Theoretical Bioinorganic Chemistry: How Heuristic is the Character of Present-Day Quantum Chemical Methods?"
Faraday Discussion 2011, 148, 119-135.

"Spin Interactions in Cluster Chemistry"
Advances in Inorganic Chemistry 2011, 62, 117-230.

"Ion Dynamics in Confined Spaces: Sodium Ion Mobility in Icosahedral Container Molecules"
Angewandte Chemie International Edition, 2010, 49, 7465-7469.

"Synthesis, Structures and Magnetic Properties of N-Trialkylsilyl-8-amidoquinoline Complexes of Chromium, Manganese, Iron, and Cobalt as well as of Wheel-Like Hexa-Nuclear Iron(II) and Manganese(II) Bis(8-Amidoquinoline)"
European Journal of Inorganic Chemistry, 2010, 12, 177-190.

"Restrained Optimization of Broken-Symmetry Determinants"
International Journal of Quantum Chemistry, 2009, 109, 2430-2446.

"Spin-Spin Interactions in Polynuclear Transition-Metal Complexes"
Chemical Physics Letters, 2008, 451, 301-308.

Talks (selected)

International Symposium on Olefin Metathesis and Related Chemistry, Barcelona, Spain, 07/2019

Girona Seminar Predictive Catalysis, Girona, Spain, 04/2018

DK-CIM Winter School, Obergurgl, Austria, 03/2018 (invited)

Polymat 2017, Huatulco, Mexico, 10/2017 (invited)

Gordon Research Seminar: Computational Chemistry, Girona, Spain, 07/2016

Boeringer Ingelheim, Biberach, Germany, 12/2015

16th Austrian Chemistry Days, Innsbruck, Austria, 09/2015

C4 Workshop IBM Ruschlikon, Switzerland, 01/2011

Seminar in Theoretical Chemistry, Jerusalem, Israel, 02/2010