Dr Tobias Krämer

Chemistry, Hamilton Institute

Lecturer / Assistant Professor

Callan Building (Computer Science)
(01) 474 7517


2017 Lecturer in Chemistry, Maynooth University, Ireland
2017 Visiting Scientist, Center for Molecular Modelling Ghent, Belgium
2016 Visiting Scientist, Center for Molecular Modelling Ghent, Belgium
2015 Senior Postdoctoral Research Associate, Heriot-Watt University, UK 
2015 Visiting Scientist, University of Zurich, Switzerland
2013 Postdoctoral Research Associate, Heriot-Watt University, UK
2012 Senior Scientist, Max Planck Institute for Chemical Energy Conversion, Germany
2011 D.Phil. in Computational Inorganic Chemistry, University of Oxford, UK

Research Interests

The group’s research interests centre around the electronic structure of inorganic systems. Quantum chemistry and theoretical spectroscopy are essential tools in solving problems drawn from a wide range of areas entailing transition metal chemistry, bioinorganic chemistry as well as homogenous catalysis. More recently our research activities have expanded into the field of main group reactivity.
We apply ab initio or density functional methods to explore reaction mechanisms and to understand the structure and spectroscopy of molecules with unusual electronic and magnetic properties.
The aim is always to gain insight into the electronic structure and functional principles of the species of interest, which is achieved through interrogating their spectroscopic, magnetic and redox properties. A defining feature of our work is the close interaction with experimentalists. We are particularly interested in catalytic transformations of chemical bonds that produce new chemicals and materials of intrinsic value to society. Systems that are studied involve organometallic complexes of both base (Fe, Co, Ni) and precious metals (Rh, Ir, Pd, Pt) featuring diverse ligand architectures. Likewise, we are also intrigued by the catalytic activation of small molecules, especially those relevant for a sustainable energy economy. Some of our recent research has focused on the study of enzymatic systems, in particular hydrogenases, which are very effective catalysts for the reversible oxidation of hydrogen. Critically interlinked with the above research theme is our interest in low-weight molecular systems that aim to mimic the structural and functional behavior of the native enzymes. In order to get insight into the mechanistic details of these reactions at the electronic structure level, we develop in silico models of the underlying multi-step catalytic cycles with the ultimate goal to guide the rational design of improved catalyst platforms.

Book Chapter

Year Publication
2022 Frances Heaney, Denise Rooney, Orla Fenelon, Tobias Krämer, Eithne Dempsey, Stephen Barrett, Caytlin Boylan, Kyle Doherty, Luke Marchetti, Joseph Curran, Lisa O’Regan, Trinidad Velasco-Torrijos (2022) 'A Whole Team Approach to Integration of Student Feedback into Continuous Assessment Activities for First-Year Students Transitioning to University Chemistry Education during the COVID-19 Pandemic' In: University Chemistry Teaching in the 21. Century. Poland : Pedagoška fakulteta Univerze v Ljubljani. https://doi.org/10.26529/9789612532970/ch4
2020 Andrés G. Algarra, Arron L. Burnage, Marcella Iannuzzi, Tobias Krämer, Stuart A. Macgregor, Rachael E. M. Pirie, Bengt Tegner, Andrew S. Weller (2020) 'Computational Studies of the Solid-State Molecular Organometallic (SMOM) Chemistry of Rh σ-Alkane Complexes' In: Structure and Bonding. Berlin, Heidelberg : Springer. https://doi.org/10.1007/430_2020_77

Peer Reviewed Journal

Year Publication
2022 Marchetti LA;Krämer T;Elmes RBP; (2022) 'Amidosquaramides - a new anion binding motif with pH sensitive anion transport properties'. Organic and Biomolecular Chemistry, . [DOI]
2022 Toh Z.H.;Tinnermann H.;Do D.C.H.;Huynh H.V.;Krämer T.;Young R.D. (2022) 'Gauging the donor strength of iron(0) complexes via their N-heterocyclic carbene gold(i) adducts'. Chemical Communications, . [DOI]
2022 Webster, Leah,Krämer, Tobias,Chadwick, F. Mark (2022) 'Synthesis and reactivity of titanium ‘POCOP’ pincer complexes'. Dalton Transactions, 51 (43):16714-16722. [Link] [DOI]
2022 Rae A.;Byrne K.M.;Brown S.A.;Kennedy A.R.;Krämer T.;Mulvey R.E.;Robertson S.D. (2022) 'Sigma/pi Bonding Preferences of Solvated Alkali-Metal Cations to Ditopic Arylmethyl Anions'. Chemistry - A European Journal, . [DOI]
2021 Bukvic AJ;Burnage AL;Tizzard GJ;Martínez-Martínez AJ;McKay AI;Rees NH;Tegner BE;Krämer T;Fish H;Warren MR;Coles SJ;Macgregor SA;Weller AS; (2021) 'A Series of Crystallographically Characterized Linear and Branched σ-Alkane Complexes of Rhodium: From Propane to 3-Methylpentane'. Journal of the American Chemical Society, 143 (13). [DOI]
2019 Doyle A.A.;Krämer T.;Kavanagh K.;Stephens J.C. (2019) 'Cinnamaldehydes: Synthesis, antibacterial evaluation, and the effect of molecular structure on antibacterial activity'. Results in Chemistry, 1 . [DOI]
2021 Quek S.Y.;Debnath S.;Laxmi S.;Van Gastel M.;Krämer T.;England J. (2021) 'Sterically Stabilized End-On Superoxocopper(II) Complexes and Mechanistic Insights into Their Reactivity with O-H, N-H, and C-H Substrates'. Journal of the American Chemical Society, . [DOI]
2021 Rosalyn L. Falconer, Keelan M. Byrne, Gary S. Nichol, Tobias Krämer, Michael J. Cowley (2021) 'Reversible Dissociation of a Dialumene'. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 60 :24702-24708.
2021 Wang Q.;Manzano R.A.;Tinnermann H.;Sung S.;Leforestier B.;Krämer T.;Young R.D. (2021) 'Access to and Reactivity of Fe0, Fe−I, FeI, and FeII PCcarbeneP Pincer Complexes'. Angewandte Chemie - International Edition, . [DOI]
2020 Coughlin O;Krämer T;Benjamin SL; (2020) 'Diverse structure and reactivity of pentamethylcyclopentadienyl antimony(iii) cations'. Dalton Transactions, 49 (6). [DOI] [Full-Text]
2020 Martin, H;Somers, T;Dwyer, M;Robson, R;Pfeffer, FM;Bjornsson, R;Kramer, T;Kavanagh, K;Velasco-Torrijos, T (2020) 'Scaffold diversity for enhanced activity of glycosylated inhibitors of fungal adhesion'. Rsc Medicinal Chemistry, 11 . [DOI]
2020 Idelson C;Webster L;Krämer T;Chadwick FM; (2020) 'Asymmetric bis-PNP pincer complexes of zirconium and hafnium - a measure of hemilability'. Dalton Transactions, . [DOI]
2020 Kynman, AE;Lau, S;Dowd, SO;Kramer, T;Chaplin, AB (2020) 'Oxidative Addition of Biphenylene and Chlorobenzene to a Rh(CNC) Complex'. European Journal of Inorganic Chemistry, . [DOI]
2020 Brouillet E.;Kennedy A.;Krämer T.;Mulvey R.;Robertson S.;Stewart A.;Towie S. (2020) 'Synthesis, Structure, and DFT Analysis of the THF Solvate of 2-Picolyllithium: A 2-Picolyllithium Solvate with Significant Carbanionic Character'. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, . [DOI]
2020 Storey C.M.;Kalpokas A.;Gyton M.R.;Krämer T.;Chaplin A.B. (2020) 'A shape changing tandem Rh(CNC) catalyst: Preparation of bicyclo[4.2.0]octa-1,5,7-trienes from terminal aryl alkynes'. Chemical Science, 11 (8):2051-2057. [DOI] [Full-Text]
2019 Krämer T.;Tuna F.;Pike S. (2019) 'Photo-redox reactivity of titanium-oxo clusters: Mechanistic insight into a two-electron intramolecular process, and structural characterisation of mixed-valent Ti(iii)/Ti(iv) products'. Chemical Science, 10 (28):6886-6898. [DOI] [Full-Text]
2019 Sung S;Tinnermann H;Krämer T;Young RD; (2019) 'Direct oxide transfer from an η2-keto ligand to generate a cobalt PCcarbeneP(O) pincer complex'. Dalton Transactions, 48 (27). [DOI]
2018 McKay A.;Martínez-Martínez A.;Griffiths H.;Rees N.;Waters J.;Weller A.;Krämer T.;MacGregor S. (2018) 'Controlling Structure and Reactivity in Cationic Solid-State Molecular Organometallic Systems Using Anion Templating'. Organometallics, 37 (20):3524-3532. [DOI] [Full-Text]
2018 Sung S.;Wang Q.;Krämer T.;Young R. (2018) 'Synthesis and reactivity of a PCcarbeneP cobalt(I) complex: The missing link in the cobalt PXP pincer series (X = B, C, N)'. Chemical Science, 9 (43):8234-8241. [DOI] [Full-Text]
2018 Jolleys A.;Lake B.;Krämer T.;Benjamin S. (2018) 'A Five-Membered PdSbnCoordination Series'. Organometallics, . [DOI] [Full-Text]
2018 Tennant M.;Chew S.;Krämer T.;Mai N.;McAteer D.;Pons J. (2018) 'Practical Colorimetry of 3-Nitro-1,2,4-Triazol-5-One'. Propellants, Explosives, Pyrotechnics, . [DOI] [Full-Text]
2018 Marchetti L.;Mao N.;Krämer T.;Kitchen J.;Elmes R. (2018) 'A long wavelength colourimetric chemosensor for fluoride'. Supramolecular Chemistry, :1-11. [DOI] [Full-Text]
2017 Chadwick F.;McKay A.;Martinez-Martinez A.;Rees N.;Krämer T.;Macgregor S.;Weller A. (2017) 'Solid-state molecular organometallic chemistry. Single-crystal to single-crystal reactivity and catalysis with light hydrocarbon substrates'. Chemical Science, 8 (9):6014-6029. [DOI] [Full-Text]
2017 Riley L.;Krämer T.;McMullin C.;Ellis D.;Rosair G.;Sivaev I.;Welch A. (2017) 'Large, weakly basic bis(carboranyl)phosphines: An experimental and computational study'. Dalton Transactions, 46 (16):5218-5228. [DOI] [Full-Text]
2017 Sung S.;Boon J.;Lee J.;Rajabi N.;Macgregor S.;Krämer T.;Young R. (2017) 'Convergent (De)Hydrogenative Pathways via a Rhodium α-Hydroxylalkyl Complex'. Organometallics, 36 (8):1609-1617. [DOI] [Full-Text]
2017 McKay A.;Krämer T.;Rees N.;Thompson A.;Christensen K.;Macgregor S.;Weller A. (2017) 'Formation of a σ-alkane complex and a molecular rearrangement in the solid-State: [Rh(Cyp2PCH2CH2PCyp2)(η2:η2-C7H12)][BArF 4]'. Organometallics, 36 (1):22-25. [DOI] [Full-Text]
2017 Sung, S;Joachim, T;Kramer, T;Young, RD (2017) 'Protonolysis of an alpha-Hydroxyl Ligand for the Generation of a PCcarbeneP Pincer Complex and Subsequent Reactivity Studies'. Organometallics, 36 :3117-3124. [DOI] [Full-Text]
2016 Hugenbruch S.;Shafaat H.;Krämer T.;Delgado-Jaime M.;Weber K.;Neese F.;Lubitz W.;Debeer S. (2016) 'In search of metal hydrides: An X-ray absorption and emission study of [NiFe] hydrogenase model complexes'. Physical Chemistry Chemical Physics, 18 (16):10688-10699. [DOI]
2016 Chadwick F.;Krämer T.;Gutmann T.;Rees N.;Thompson A.;Edwards A.;Buntkowsky G.;Macgregor S.;Weller A. (2016) 'Selective C-H Activation at a Molecular Rhodium Sigma-Alkane Complex by Solid/Gas Single-Crystal to Single-Crystal H/D Exchange'. Journal of the American Chemical Society, 138 (40):13369-13378. [DOI]
2016 Chadwick FM;Rees NH;Weller AS;Krämer T;Iannuzzi M;Macgregor SA; (2016) 'A Rhodium-Pentane Sigma-Alkane Complex: Characterization in the Solid State by Experimental and Computational Techniques'. Angewandte Chemie - International Edition, 55 (11). [DOI] [Full-Text]
2016 Benjamin S.;Krämer T.;Levason W.;Light M.;Macgregor S.;Reid G. (2016) 'A Pd(0) Tetrahedron with μ3-Bridging Trimethylantimony Ligands'. Journal of the American Chemical Society, 138 (22). [DOI] [Full-Text]
2015 Bachmeier A;Esselborn J;Hexter SV;Krämer T;Klein K;Happe T;McGrady JE;Myers WK;Armstrong FA; (2015) 'How Formaldehyde Inhibits Hydrogen Evolution by [FeFe]-Hydrogenases: Determination by ¹³C ENDOR of Direct Fe-C Coordination and Order of Electron and Proton Transfers'. Journal of the American Chemical Society, 137 (16). [DOI] [Full-Text]
2015 Ogata H;Krämer T;Wang H;Schilter D;Pelmenschikov V;van Gastel M;Neese F;Rauchfuss TB;Gee LB;Scott AD;Yoda Y;Tanaka Y;Lubitz W;Cramer SP; (2015) 'Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy'. Nature Communications, 6 . [DOI] [Full-Text]
2015 Pike SD;Chadwick FM;Rees NH;Scott MP;Weller AS;Krämer T;Macgregor SA; (2015) 'Solid-state synthesis and characterization of σ-alkane complexes, [Rh(L2)(η(2),η(2)-C7H12)][BAr(F)4] (L2 = bidentate chelating phosphine)'. Journal of the American Chemical Society, 137 (2). [DOI] [Full-Text]
2015 Pike S.;Krämer T.;Rees N.;Macgregor S.;Weller A. (2015) 'Stoichiometric and catalytic solid-gas reactivity of rhodium bis-phosphine complexes'. Organometallics, 34 (8):1487-1497. [DOI] [Full-Text]
2014 Klein EL;Belaidi AA;Raitsimring AM;Davis AC;Krämer T;Astashkin AV;Neese F;Schwarz G;Enemark JH; (2014) 'Pulsed electron paramagnetic resonance spectroscopy of (33)S-labeled molybdenum cofactor in catalytically active bioengineered sulfite oxidase'. Inorganic Chemistry, 53 (2). [DOI] [Full-Text]
2013 Krämer T;Kampa M;Lubitz W;van Gastel M;Neese F; (2013) 'Theoretical spectroscopy of the Ni(II) intermediate states in the catalytic cycle and the activation of [NiFe] hydrogenases'. ChemBioChem, 14 (14). [DOI] [Full-Text]
2013 Krämer T;Duckworth JC;Ingram MD;Zhou B;McGrady JE;Goicoechea JM; (2013) 'Structural trends in ten-vertex endohedral clusters, M@E(10) and the synthesis of a new member of the family, [Fe@Sn10]3-'. Dalton Transactions, 42 (34). [DOI] [Full-Text]
2013 Zaher H;Ashley AE;Irwin M;Thompson AL;Gutmann MJ;Krämer T;O'Hare D; (2013) 'Structural and theoretical studies of intermolecular dihydrogen bonding in [(C6F5)2(C6Cl5)B]-H···H-[TMP]'. Chemical Communications, 49 (84). [DOI] [Full-Text]
2013 Ghosh P;Samanta S;Roy SK;Joy S;Krämer T;McGrady JE;Goswami S; (2013) 'Redox noninnocence in coordinated 2-(arylazo)pyridines: steric control of ligand-based redox processes in cobalt complexes'. Inorganic Chemistry, 52 (24). [DOI] [Full-Text]
2012 Weber K;Krämer T;Shafaat HS;Weyhermüller T;Bill E;van Gastel M;Neese F;Lubitz W; (2012) 'A functional [NiFe]-hydrogenase model compound that undergoes biologically relevant reversible thiolate protonation'. Journal of the American Chemical Society, 134 (51). [DOI] [Full-Text]
2012 Irwin M;Doyle LR;Krämer T;Herchel R;McGrady JE;Goicoechea JM; (2012) 'A homologous series of first-row transition-metal complexes of 2,2'-bipyridine and their ligand radical derivatives: trends in structure, magnetism, and bonding'. Inorganic Chemistry, 51 (22). [DOI] [Full-Text]
2012 Foster CE;Krämer T;Wait AF;Parkin A;Jennings DP;Happe T;McGrady JE;Armstrong FA; (2012) 'Inhibition of [FeFe]-hydrogenases by formaldehyde and wider mechanistic implications for biohydrogen activation'. Journal of the American Chemical Society, 134 (17). [DOI] [Full-Text]
2012 Addy D.;Phillips N.;Pierce G.;Vidovic D.;Krämer T.;Mallick D.;Jemmis E.;Reid G.;Aldridge S. (2012) '(Dimethylamino)borylene and related complexes of electron-rich metal fragments: Generation of nucleophile-resistant cations by spontaneous halide ejection'. Organometallics, 31 (3):1092-1102. [DOI]
2011 Sparkes HA;Krämer T;Brayshaw SK;Green JC;Weller AS;Howard JA; (2011) 'Experimental charge density study into C-C σ-interactions in a Binor-S rhodium complex'. Dalton Transactions, 40 (40). [DOI] [Full-Text]
2011 Ashley AE;Herrington TJ;Wildgoose GG;Zaher H;Thompson AL;Rees NH;Krämer T;O'Hare D; (2011) 'Separating electrophilicity and Lewis acidity: the synthesis, characterization, and electrochemistry of the electron deficient tris(aryl)boranes B(C6F5)(3-n)(C6Cl5)n (n = 1-3)'. Journal of the American Chemical Society, 133 (37). [DOI] [Full-Text]
2011 Joy S;Krämer T;Paul ND;Banerjee P;McGrady JE;Goswami S; (2011) 'Isolation and assessment of the molecular and electronic structures of azo-anion-radical complexes of chromium and molybdenum. Experimental and theoretical characterization of complete electron-transfer series'. Inorganic Chemistry, 50 (20). [DOI] [Full-Text]
2011 Zhou B;Krämer T;Thompson AL;McGrady JE;Goicoechea JM; (2011) 'A highly distorted open-shell endohedral Zintl cluster: [Mn@Pb12]3-'. Inorganic Chemistry, 50 (17). [DOI] [Full-Text]
2011 Krämer T;Lin Z;McGrady JE; (2011) 'Exchange coupling through diamagnetic [Fe(CO)4]2- bridging ligands in a xenophilic cluster'. Dalton Transactions, 40 (4). [DOI]
2011 Vidovic D;Addy DA;Krämer T;McGrady J;Aldridge S; (2011) 'Probing the intrinisic structure and dynamics of aminoborane coordination at late transition metal centers: mono(σ-BH) binding in [CpRu(PR3)2(H2BNCy2)]+'. Journal of the American Chemical Society, 133 (22). [DOI] [Full-Text]
2011 Irwin M;Krämer T;McGrady JE;Goicoechea JM; (2011) 'On the structural and electronic properties of [Zn2(4,4'-bipyridine)(mes)4]n- (n=0-2), a homologous series of bimetallic complexes bridged by neutral, anionic, and dianionic 4,4'-bipyridine'. Inorganic Chemistry, 50 (11). [DOI] [Full-Text]
2010 Paul ND;Krämer T;McGrady JE;Goswami S; (2010) 'Dioxygen activation by mixed-valent dirhodium complexes of redox non-innocent azoaromatic ligands'. Chemical Communications, 46 (38). [DOI]
2010 Irwin M;Jenkins RK;Denning MS;Krämer T;Grandjean F;Long GJ;Herchel R;McGrady JE;Goicoechea JM; (2010) 'Experimental and computational study of the structural and electronic properties of Fe(II)(2,2'-bipyridine)(mes)2 and [Fe(II)(2,2'-bipyridine)(mes)2]-, a complex containing a 2,2'-bipyridyl radical anion'. Inorganic Chemistry, 49 (13). [DOI] [Full-Text]
2006 Henschel H;Krämer T;Lankau T; (2006) '(H2O)10 and (H2O)12 on a virtual metal surface: the growth of ice'. Langmuir, 22 (26). [DOI] [Full-Text]
2006 Ludek O.;Krämer T.;Balzarini J.;Meier C. (2006) 'Divergent synthesis and biological evaluation of carbocyclic α-, iso- and 3′-epi-nucleosides and their lipophilic nucleotide prodrugs'. Synthesis (Germany), (8):1313-1324. [DOI]
2004 Butler I.;Callabero A.;Kelly G.;Amey J.;Kraemer T.;Thomas D.;Light M.;Gelbrich T.;Coles S. (2004) 'Ferrocenyl-substituted fluorescent anthracenes and anthraquinones'. Tetrahedron Letters, 45 (3):467-472. [DOI]
Certain data included herein are derived from the © Web of Science (2023) of Clarivate. All rights reserved.

Professional Associations

Description Function From / To
American Chemical Society Member -
Royal Society of Chemistry Member -

Teaching Interests

CH101    General Chemistry, Quantum Theory of Atoms, Physical Trends in the Periodic Table   
CH224    Inorganic Chemistry, Coordination Chemistry
CH331    Transition Metal Chemistry, Inorganic Reaction Mechanisms / Optical and Magnetic Properties of Transition Metal Complexes 
CH421    Organometallic Chemistry and Catalysis, Organometallic Reaction Mechanisms
CH426    Materials Chemistry, Polymer Chemistry