Publications

21.) D. Baum, L. Visscher, A. Pausch*, Preprint available at ChemRxiv

Can machine learning predict solvation effects on energies and geometries of highly charged molecules?

20.) B. Menges, B. C. Huynh, L. Visscher, A. Pausch*, Theor. Chem. Acc.145, 43 (2026)

Young Investigators Topical Collection

The relativistic hydrogen-like atom in a finite magnetic field

19.) A. Pausch*, J. Phys. Chem. Lett. 17, 1108-1113 (2026)

A linear response GOSTSHYP/COSMO framework for excited states in high pressure environments

18.) M. L. Kronenberger, D. Steinmetz, A. Appenzeller, A. Pausch*, J. Chem. Phys. 163, 224114 (2025)

2025 JCP Emerging Investigators Special Collection

The Berry curvature in the framework of current density functional theory for molecules in external magnetic fields

17.) C. Hättig*, A. Pausch*, J. Phys. Chem. A 129, 6155–6169 (2025)

Gradients of ground and excited states for CC2 and ADC(2) in polarizable continuum and atomistic embeddings within a generalized PTED coupling scheme

16.) D. Steinmetz, A. Pausch*, J. Chem. Phys. 162, 154109 (2025)

Novel pseudomomentum-translational sum rule for the molecular Berry curvature

15.) Y. J. Franzke*, A. Pausch*, C. Holzer*, J. Chem. Phys. 162, 084104 (2025)

Application of the noncollinear Scalmani–Frisch formalism to current density functional theory

14.) A. Pausch*, F. Zeller, T. Neudecker, J. Chem. Theory Comput. 21, 747–761 (2025)

An integral-direct GOSTSHYP algorithm for the computation of high pressure effects on molecular and electronic structure

13.) S. Blaschke, S. Stopkowicz, A. Pausch*, J. Chem. Phys. 161, 024117 (2024)

Efficient approximate screening techniques for integrals over London atomic orbitals

12.) A. Pausch*, J. Chem. Theory Comput. 20, 3169–3183 (2024)

Consistent Analytical Second Derivatives of the Kohn–Sham DFT Energy in the Framework of the Conductor-Like Screening Model through Gaussian Charge Distributions

11.) Y. J. Franzke, C. Holzer, J. H. Andersen, T. Begušić , F. Bruder, S. Coriani, F. Della Sala, E. Fabiano, D. A. Fedotov, S. Fü rst, S. Gillhuber, R. Grotjahn, M. Kaupp, M. Kehry, M. Krstic, F. Mack, S. Majumdar, B. D. Nguyen, S. M. Parker, F. Pauly, A. Pausch, E. Perlt, G. S. Phun, A. Rajabi, D. Rappoport, B. Samal, T. Schrader, M. Sharma, E. Tapavicza, R. S. Treß, V. Voora, A. Wodynski, J. M. Yu, B. Zerulla, F. Furche, C. Hä ttig, M. Sierka, D. P. Tew, F. Weigend, J. Chem. Theory Comput. 19, 6859–6890 (2023)

TURBOMOLE: Today and Tomorrow

10.) C. Holzer*, Y. J. Franzke, A. Pausch, J. Chem. Phys. 157, 204102 (2022), 

2022 JCP Emerging Investigators Special Collection

Current density functional framework for spin–orbit coupling

9.) L. Monzel, A. Pausch, L. D. M. Peters, E. I. Tellgren, T. Helgaker, W. Klopper*, J. Chem. Phys. 157, 054106 (2022)

Molecular dynamics of linear molecules in strong magnetic fields

8.) A. Pausch, C. Holzer, W. Klopper*, J. Chem. Theory Comput. 18, 3747–3758 (2022)

Efficient Calculation of Magnetic Circular Dichroism Spectra Using Spin-Noncollinear Linear-Response Time-Dependent Density Functional Theory in Finite Magnetic Fields

7.) A. Pausch, C. Holzer*, J. Phys. Chem. Lett. 13, 4335–4341 (2022)

Linear Response of Current-Dependent Density Functional Approximations in Magnetic Fields

6.) A. Pausch, M. Gebele, W. Klopper*, J. Chem. Phys. 155, 201101 (2021)

Molecular point groups and symmetry in external magnetic fields

5.) C. Holzer, A. Pausch, W. Klopper*, Front. Chem. 9, 746162 (2021)

The GW/BSE Method in Magnetic Field

4.) N. Suryadevara, A. Pausch, E. Moreno-Pineda, A. Mizuno, J. Bürck, A. Baksi, T. Hochdörffer, I. Šalitroš, A. S. Ulrich, M. M. Kappes, V. Schünemann, W. Klopper, M. Ruben*, Chem. Eur. J. 27, 15172–15180 (2021)

Chiral Resolution of Spin ‐Crossover Active Iron(II) [2x2] Grid Complexes

3.) A. Pausch, W. Klopper*, Mol. Phys. 118, e1736675 (2020)

Efficient evaluation of three-centre two-electron integrals over London orbitals

2.) I. Fernandez-Corbaton, D. Beutel, C. Rockstuhl, A. Pausch, W. Klopper*, ChemPhysChem 21, 878–887 (2020)

Computation of Electromagnetic Properties of Molecular Ensembles

1.) J. Petri, S. Hochstädt, T. Nentwig, A. Pausch, A. Langhoff, D. Johannsmann*, Electroanalysis 29, 806–813 (2017)

A Fast Electrochemical Quartz Crystal Microbalance,which Acquires Frequency and Bandwidth on Multiple Overtones