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Theoretical Methods and Heterogeneous Reactions

The work in my group covers a broad spectrum from method development, the calculation of molecular properties in spectroscopy up to modelling heterogeneous reactions, for example in electrocatalysis. In the work on algorithms, the group is embedded in the ORCA development efforts, while in method development we focus on novel schemes for solving the FCI problem or grand canonical approaches for applying DFT in electrochemistry. Applications cover intermolecular interactions, NMR spectroscopy, the description of nanoparticles on surfaces up to properties and processes in materials science and electrochemistry.

There are a few aspects that I find important when working in computational and theoretical chemistry like the close collaboration with experimentalists in application projects or the profound knowledge of the underlying theory and experience in method development when applying electronic structure methods to problems in chemistry. 

Alexander A. Auer

Prof. Dr. Alexander A. Auer

since 1/2018
Group Leader at the Max-Planck-Institut für Kohlenforschung in the Department of Frank Neese (Molecular Theory and Spectroscopy)
12/2011 - 1/2018
Group Leader (W2) at the Max-Planck Institute for Chemical Energy Conversion in the Department of Frank Neese (Molecular Theory and Spectroscopy), work on the ORCA program package
Honorary Professor at TU Chemnitz, chair of "Computer Supported Quantum Chemistry"
8/2009 - 12/2011
Group Leader (W2) at the MPI für Eisenforschung in the Department of Martin Stratmann (Interface Chemistry and Surface Engineering), Düsseldorf, Germany
4/2004 - 8/2009
Junior Professor at the TU Chemnitz, Germany, establishment of a theory group at the TU Chemnitz, positive evaluation in 3/2007
7/2002 - 4/2004
Postdoc at the University of Princeton, USA and the University of Waterloo (move in 7/2003), Canada in the group of Prof. M. Nooijen on automatic code generation (Tensor Contraction Engine) and local correlation methods, work on the NWChem package
3/1999 - 6/2002
PhD at the University of Mainz in theoretical chemistry in the group of Prof. J. Gauss ''Coupled Cluster calculations of parameters of the nuclear magnetic resonance spectroscopy '', work on the ACESII / CFOUR package
8/1998 - 2/1999
Semester in Oslo, Norway, work on ''Implementation of Multiple Basis Sets in the DALTON Program Package'' with Wim Klopper in the group of Prof. T. U. Helgaker, University Oslo, Norway
Diploma thesis (''theoretical investigations on the isomerization of hexatriene'') in the group of Prof. G. Hohlneicher, University of Cologne
10/1993 - 4/1998
Chemistry Studies at the University Köln, Gemany
since 2018
Financial auditor of the Arbeitsgemeinschaft Theoretische Chemie (AGTC)
Chair of the GDCh Ortsverband Ruhr at the MPI for Chemical Energy Conversion and MPI für Kohlenforschung (2016-2019)
since 2013
tutor at the "Spectroscopy and Electronic Structure of Transition Metal Complexes" Summerschool since 2013
since 2013
lecturer (Honorarprofessor für Computergestützte Quantenchemie) at TU Chemnitz, lectures in structure and spectroscopy (BA Chemistry)", internships in computational chemistry, seminar entitled "Challenges for Future Energy Concepts" in the masters curriculum of the "Advanced Functional Materials" studies
MPG staff representative in the CPT section for the MPI for Chemical Energy Conversion
Chair of the GDCh Ortsverband in Chemnitz (together with Matthias Lehmann)
10/2016 and 9/2018
tutor at the "Modern Wavefunction Methods in Electronic Structure Theory" (MWM) organized by J. Gauss und F. Neese
9/2015, 9/2016, 9/2017, 9/2018
Organizer of the "ORCA User Meeting" (9/2015,9/2016,9/2017,9/2018) with F. Neese and F. Wennmohs

Initial funding of the Bundesministerium für Bildung und Forschung (BMBF) for the "Juniorprofessur Theoretische Chemie" at the TU Chemnitz (2004).

Financial support of the Juniorprofessur at the TU Chemnitz by the Fonds der Chemischen Industrie (2006).

DFG-project AU206/1-1 ``Hochgenaue Berechnungen von NMR-chemischen Verschiebungen -Methodenentwicklung, Eichung und Anwendungen'' (high accuracy calculations of NMR chemical shifts - benchmarks and applications, 2006-2012).

DFG-project ``Synthese formstabiler V-förmiger Nematogene : Ordnung biaxialer Moleküle in nematischen Phasen'' (LE 1571/2-1 - PAK147), joined project with Prof. M. Lehmann (TU Chemnitz) and Prof. F. Cichos (Leipzig)  (2007-2009).

Joined project within the Center for Electrochemical Sciences (CES) based in Bochum (2009-2011) in association with the Max-Planck Institut für Eisenforschung.

DFG-project AU206/2-1 in the framework of the SPP 1145 ``modern and universal first-principles methods for many-electron systems in chemistry and physics'' entitled "Development of alternative, screening based, local Coupled Cluster methods and efficient algorithms for parallel architectures " (2007-2011).

DFG-project within the FOR 1497 "Organic/Inorganic Nanocomposites via Twin Polymerization" (organic/inorganic nanocomposites via the twin polymerization), Project "Theorie des Mechanismus der Zwillingspolymerisation" (theory and mechanism of the twin polymerization) (2011-2019).

Scientific coordinator of the MAXNET Energy initiative of the Max-Planck-Society including several joined projects in the field of Electrocatalysis (2013-present).

DFG-project within the SPP "Control of London Dispersion Interactions in Molecular Chemistry" (2015-present).

BMWi-project „Entwicklung von kostengünstigen Hochleistungs-Gasdiffusionselektroden für Polymerelektrolytmembran-Brennstoffzellen mit niedriger Pt-Belegung auf Basis neuartiger HollowGraphiticSpheres-Elektrokatalysatoren“ (high performance gas diffusion electrodes for PEMFCs) Pt-TM/HGS, (2016-2019)

BMBF initiative "Innovative Elektrochemie mit neuen Materialien" (Innovative electrochemistry using novel materials, InnoEMat), project "Grundlagen elektrochemischer Phasengrenzen" (fundamentals of electrochemical phase boundaries, GEP) (2017-2020)

Research Topics

Quantum Chemistry in Materials Sciences
Quantum Chemistry in Materials Sciences

Quantum Chemistry in Materials Sciences

Applying electronic structure theory in materials sciences is a challenging task, as molecular structures or an accurate description of the relevant details of the system are often unknown or poorly characterized. Hence, the task for theory is often to assess whether a hypothesis is plausible or which factors might influence a given property or phenomenon. While this seldomly demands for quantitative results as obtained by high-level ab-initio methods, it often requires regarding influences like structural diversity or the inclusion of solvent and environment effects. While theory can be used as a powerful tool to rationalize the connections between atomic and electronic structure and properties or mechanisms, relevant models can need to be devised in close cooperation with experimentalists. Only if the relevant questions are worked out together, meaningful "computational experiments" can be used to their full potential.    

Examples for our work are projects focusing on processes and structures in heterogeneous catalysis:

J. W. Straten, P. Schleker, M. Krasowska, E. Veroutis, J. Granwehr, A. A. Auer, W. Hetaba, S. Becker, R. Schlögl, S. Heumann, Nitrogen‐Functionalized Hydrothermal Carbon Materials by Using Urotropine as the Nitrogen Precursor, Chem. Eur. J., 24, 12298, (2018).

P. Düngen, M. Greiner, K.-H. Böhm, I. Spanos, X. Huang, A. A. Auer, R. Schlögl,  S. Heumann, Atomically dispersed vanadium oxides on multiwalled carbon nanotubes via atomic layer deposition: A multiparameter optimization,Journal of Vacuum Science & Technology A 36, 01A126 , DOI: 10.1116/1.5006783, (2018)

P. Kitschke, M. Walter, T. Rüffer, A. Seifert, F. Speck, T. Seyller, S. Spange, H. Lang, A.A. Auer, M. V. Kovalenko, M. Mehring,Porous Ge@C materials via twin polymerization of germanium(II) salicyl alcoholates for Li-ion batteries, Journal of Materials Chemistry A, 4, 7, 2705-2719 DOI: 10.1039/c5ta09891b, (2016).

Furthermore, we participated in a DFG-funded research consortium focussing on the twin polymerization ("organic - inorganic nanocomposites by twin polymerization" FOR 1497). The twin polymerization is technique for synthesizing hybrid organic/inorganic polymers with domain sizes in the nm range. A detailed analysis of possible reaction paths exhibits that the unique morphology of the resulting polymer is the result of a very fast formation of the organic phase that impedes separation of the inorganic phase. In our work, we also cooperatred on a scale bridging approach to simulate the twin polymerization process which is based on detailed quantum chemical calculations at the DFT level of theory in order to identify the most important reaction steps and estimate reaction rates.

P. Kitschke, A.-M. Preda,A. A. Auer,S. Scholz, T. Rüffer, H. Lang, M. Mehring, Spirocyclic tin salicyl alcoholates - a combined experimental and theoretical study on their structures, Sn-119 NMR chemical shifts and reactivity in thermally induced twin polymerization, Dalton Trans.,48, 220-230, DOI:10.1039/C8DT03695K, (2019).

A. A. Auer, G. Bistoni, P. Kitschke, M. Mehring, T. Ebert, S. Spange ,Electronic Structure Calculations and Experimental Studies on the Thermal Initiation of the Twin Polymerization Process, ChemPlusChem, 82, 1396, (2017).

P. Kempe, T. Löschner, A. A. Auer, A. Seifert, G. Cox, S. Spange,Thermally Induced Twin Polymerization of 4H-1,3,2-Benzodioxasilines, Chem. Eur. J., 20, 8040-8053. DOI: 10.1002/chem.201400038, (2014).

A. A. Auer, A. Richter, A. V. Berezkin, D. V. Guseva, S. Spange,Theoretical Study of Twin Polymerization - From Chemical Reactivity to Structure Formation, Macromolecular Theory and Simulations, 21, 615, (2012).

Calculations of parameters of the NMR spectroscopy
Calculations of parameters of the NMR spectroscopy

Calculations of parameters of the NMR spectroscopy

The accurate prediction of chemical shifts using computational methods is a powerful tool that can be applied to supplement experiments in several areas of chemistry. While, for example, the typical error of SCF 13C chemical shift calculations are about 5-10 ppm, correlated methods can be applied to reduce the error significantly. In a series of benchmark studies we have shown that it is possible to predict chemical shifts with high accuracy for a broad range of typical nuclei.

G. L. Stoychev, A. A. Auer, F. Neese, Efficient and Accurate Prediction of Nuclear Magnetic Resonance Shielding Tensors with Double-Hybrid Density Functional Theory, J. Chem. Theory Comput., 14, 9, 4756-4771, (2018).

K.-H. Boehm, K. Banert, A. A. 
Auer, A. A.,Identifying Stereoisomers by ab-initio Calculation of Secondary Isotope Shifts on NMR Chemical Shieldings, Molecules, 19,4, 5301-5312, (2014).

A. A. Auer, J. Gauss, J. F. Stanton, Quantitative prediction of gas-phase 13C nuclear magnetic shielding constants, J. Chem. Phys. 118, 10407, DOI: 10.1063/1.1574314, (2003).

A. A. Auer and J. Gauss, Triple excitation effects in coupled-cluster calculations of indirect spin-spin coupling constants, J. Chem. Phys. 115, 1619, DOI: 10.1063/1.1386698, (2001).

Current work is focused on the implementation of novel algorithms in the ORCA program package, the development of specialized basis sets, corrections for zero-point vibrations and applications in synthesis and materials science.

G. L. Stoychev, A. A. Auer, R. Izsák, F. Neese, Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals, J. Chem. Theory Comput., 14, 2, 619-637, (2018).

G. L. Stoychev, A. A. Auer, F. Neese, Automatic Generation of Auxiliary Basis Sets, J. Chem. Theory Comput., 13, 2, 554-562, (2017).

Method development and tensor decomposition approaches for the solution of the Schrödinger equation
Method development and tensor decomposition approaches for the solution of the Schrödinger equation

Method development and tensor decomposition approaches for the solution of the Schrödinger equation

Tensor decomposition techniques are omnipresent in quantum chemistry - this starts from the RI approximation or Cholesky decomposition to approaches like Laplace-transform MP2 up to DMRG. In the framework of this project, the potential of tensor decomposition methods for devising new approximations for electronic structure methods are explored in cooperation with
scientists from applied mathematics. While we have been able to show that the application of tensor decomposition techniques should be beneficial for methods like CCSDT or FCI, several technical and conceptual challenges have yet to be overcome.

K.-H. Böhm,A. A. Auer, M. Espig, Tensor representation techniques for full configuration interaction: A Fock space approach using the canonical product format, J. Chem. Phys., 144, 12. DOI: 10.1063/1.4953665, (2016).

U. Benedikt, K.-H. Böhm, A. A. Auer, Tensor decomposition in post-Hartree-Fock methods. II. CCD implementation. J. Chem. Phys., 139, 22, 224101 DOI: 10.1063/1.4833565, (2013).

Further work in method development has been focussed at automatic program generation projects or studies on core-correlation in DLPNO-CC.

M. Krupička, K. Sivalingam, L. Huntington, A. A. Auer, F. Neese, A toolchain for the automatic generation of computer codes for correlated wavefunction calculations, Comput. Chem., 38, 1853– 1868. DOI: 10.1002/jcc.24833, (2017).

G. Bistoni, C. Riplinger, Y. Minenkov, L. Cavallo, A. A. Auer, F. Neese, Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach, J. Chem. Theory Comput., 13, 7, 3220-3227, (2017).

Intermolecular interactions in heavy main group element compounds
Intermolecular interactions in heavy main group element compounds

Intermolecular interactions in heavy main group element compounds

Within the framework of the SPP 1807 "Control of London dispersion interactions in molecular chemistry" our group works on heavy main group elements as dispersion energy donors in inter - and intramolecular interactions. The joined project with Prof. M. Mehring's group at the TU Chemnitz focuses on the rich phenomenology of heavy main group atom interactions in coordination and supramolecular chemistry. While the coordination group in Chemnitz synthesizes and characterizes new structural motifs of, for example, Bismuth, Arsenic and Atimony compounds, our group carries out computations for the detailed analysis of the balance of donor - acceptor interactions and dispersion forces in these compounds.

A.-M. Preda, M. Krasowska, L. Wrobel, P. Kitschke, P. C. Andrews, J. G. MacLellan, L. Mertens, M. Korb, T. Rüffer, H. Lang, A. A. Auer, M. Mehring, Evaluation of dispersion type metal π arene interaction in arylbismuth compounds - an experimental and theoretical study, Beilstein J Org Chem., 14, 2125–2145, (2018).

M. Krasowska, W. B. Schneider, M. Mehring, A. A. Auer, High-Level Ab Initio Calculations of Intermolecular Interactions: Heavy Main-Group Element π-Interactions, Chem. Eur. J., 24, 10238, (2018).

A. M. Preda, W. B. Schneider, D. Schaarschmidt,
H. Lang, L. Mertens, A. A. Auer, M. Mehring, The role of dispersion type metal center dot center dot center dot pi interaction in the enantiotropic phase transition of two polymorphs of tris-(thienyl)bismuthine, Dalton Trans.,46, 13492-13501, (2017).

While applications reveal a broad range of phenomena for a given system and allow chemists to identify new and promising structures and reactions in cooperation with the group of Giovanni Bistoni we also develop novel tools for the investigation of intermolecular interactions focusing on the combination of quantitative accuracy of high-level ab-inito methods and the chemical insight obtained from fragmentation and analysis approaches.

H. C. Gottschalk, A. Poblotzki, M. A. Suhm, M. M. Al-Mogren, J. Antony, A. A. Auer, L. Baptista, D. M. Benoit, G. Bistoni, F. Bohle, R. Dahmani, D. Firaha, S. Grimme, A. Hansen, M. E. Harding, M. Hochlaf, C. Holzer, G. Jansen, W. Klopper, W. A. Kopp, L. C. Kröger, K. Leonhard, H. Mouhib, F. Neese, M. N. Pereira, I. S. Ulusoy, A. Wuttke, R. A Mata, The furan microsolvation blind challenge for quantum chemical methods: First steps, J. Chem. Phys. 148, 014301, DOI:10.1063/1.5009011, (2018).

W. B. Schneider, G. Bistoni, M. Sparta, M. Saitow, C. Riplinger, A. A. Auer, F. Neese, Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework, J. Chem. Theory Comput., 12, 10, 4778-4792, (2016).

G. Bistoni, A. A. Auer, F. Neese, Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain-Based Local Pair Natural Orbital Coupled Cluster Study, Chem. Eur. J., 23, 865, (2017).

Modelling catalysts and reactions in electrochemistry
Modelling catalysts and reactions in electrochemistry

Modelling catalysts and reactions in electrochemistry

To produce electric energy from the reaction of Oxygen with Hydrogen, proton exchange membranes fuel cells (PEMFC) represent a key technology. The most important part of these devices is the catalyst. In practice, Pt nanoparticles on a carbon support are used to catalyse the Oxygen Reduction Reaction (ORR). While durable and efficient solutions are readily available, these devices are not without shortcomings. One of our projects in applying electronic structure methods to problems in electrocatalysis focuses on Pt nanoparticles and the ORR in order to support experimental work on more efficient and / or more durable catalysts. (Supported by the BMWi in the framework of the PtTMHGS project). This includes not only the basic strategy to simulate electrochemical processes using electronic structure methods and the ORR mechanism itself, but also aspects like the interaction of the catalyst and the support.

C. Poidevin,  P. Paciok, M. Heggen,  A. A. Auer, High resolution transmission electron microscopy and electronic structure theory investigation of platinum nanoparticles on carbon black, J. Chem. Phys. 150, 041705, DOI: 10.1063/1.5047666, (2019).

W. B. Schneider, A.A. Auer, Nanoparticles in Electrocatalysis and Theory, Bunsenmagazin, 17, 16-23, (2015).

W. B. Schneider, A. A. Auer, Constant chemical potential approach for quantum chemical calculations in electrocatalysis, Beilstein J. Nanotechnol., 5, 668-676. DOI: 10.3762/bjnano.5.79, (2014).

W. B. Schneider, A. A. Auer, Constant chemical potential approach for quantum chemical calculations in electrocatalysis, Beilstein Journal of Nanotechnology, 5, 668-676, (2014).

W. B. Schneider, U. Benedikt, A. A. Auer, Interaction of Platinum Nanoparticles with Graphitic Carbon Structures: A Computational Study, ChemPhysChem, 14, 2984, (2013).

I. Katsounaros, W. B. Schneider, J. C. Meier, U. Benedikt, P. U. Biedermann, A. Cuesta, A. A. Auer, K. J. J. Mayrhofer, The impact of spectator species on the interaction of H2O2 with platinum - implications for the oxygen reduction reaction pathways, Phys. Chem. Chem. Phys., 15, 8058, (2013).

U. Benedikt, W. B. Schneider, A. A. Auer, Modelling electrified interfaces in quantum chemistry: constant charge vs. constant potential, Phys. Chem. Chem. Phys., 15, 2712, (2013).

The reverse process, the generation of Hydrogen and Oxygen from water (Oxygen Evolution Reaction - OER), is of equal importance. Yet, the investigation of its mechanistic details is one of the most challenging tasks due to the limitations that come with the high potentials present in the OER. Here, computational studies can help to assign results of spectroscopic studies or to assess the importance of different processes. (Supported by the BMBF in the framework of the JointLabGEP project) We have also been active in the MAXNET Energy research consortium, which is an MPG funded initiative to focus the activities of several Max-Planck-Institutes on key problems in technologies for chemical energy conversion.

I. Spanos, A. A. Auer, S. Neugebauer, X. Deng, H. Tüysüz, R. Schlögl, Standardized Benchmarking of Water Splitting Catalysts in a Combined Electrochemical Flow Cell/Inductively Coupled Plasma-Optical Emission Spectrometry (ICP-OES) Setup, ACS Catal., 7, 6, 3768-3778, (2017).

A. A. Auer, S. Cap, M. Antonietti, S. Cherevko, X. Deng, G. Papakonstantinou, K. Sundmacher, S. Brüller, I. Antonyshyn, N. Dimitratos, R. J. Davis, K.-H. Böhm, N. Fechler, S. Freakley, Y. Grin, B. T. Gunnoe, H. Haj-Hariri, G. Hutchings, H. Liang, K. J. J. Mayrhofer, K. Müllen, F. Neese, C. Ranjan, M. Sankar, R. Schlögl, F. Schüth, I. Spanos, M. Stratmann, H. Tüysüz, T. Vidakovic-Koch, Y. Yi, MAXNET Energy - Focusing Research in Chemical Energy Conversion on the Electrocatalytic Oxygen Evolution, Green, 5, 1-6, 7-21 DOI:10.1515/green-2015-0021, (2016)

The MAXNET Energy research compound: MPG focus on electrocatalytic energy conversion processes.
The MAXNET Energy research compound: MPG focus on electrocatalytic energy conversion processes.

The MAXNET Energy research compound: MPG focus on electrocatalytic energy conversion processes.

The MAXNET Energy Consortium: Max Planck Society Focus on the Electrocatalytic Energy Conversion.

Our group participates in the MAXNET Energy research initiative and Alexander Auer is the research coordinator of the compound project. For details see the MAXNET Energy homepage.

Research topics for Download

Research topics for Download




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  • Prof. Dr. Alexander A. Auer

    Prof. Dr. Auer, Alexander A.

    +49 (0)208 306 - 2183


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  • Dr. Kalishankar Bhattacharyya

    Dr. Bhattacharyya, Kalishankar




  • Dr. Małgorzata Ewa Krasowska

    Dr. Krasowska, Małgorzata Ewa

    PostDoc 01.02.2017 - 31.05.2019


  • Dr. Corentin Poidevin

    Dr. Poidevin, Corentin

    +49 (0)208 306 - 2154



  • Dr. Johann Valentin Pototschnig

    Dr. Pototschnig, Johann Valentin

    PostDoc 16.01.2018 - 15.01.2019


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    Stoychev, Georgi Lazarov

    +49 (0)208 306 - 2157



  • Dr. Jonathon Eric Vandezande

    Dr. Vandezande, Jonathon Eric