Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy
D. Ojha, T. Kühne, Scientific Reports 11 (2021).

Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids
S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal of Physical Chemistry A 125 (2021) 867–874.

Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo
J. Kessler, F. Calcavecchia, T. Kühne, Advanced Theory and Simulations 4 (2021).

Artificial neural networks for the kinetic energy functional of non-interacting fermions
A. Ghasemi, T. Kühne, The Journal of Chemical Physics 154 (2021).

A combinatorial study of electrochemical anion intercalation into graphite
M. Chugh, M. Jain, G. Wang, A.S. Nia, H. Mirhosseini, T. Kühne, Materials Research Express 8 (2021).

Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase
P. Partovi-Azar, T. Kühne, Micromachines 12 (2021).

Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials
S.K. Sahoo, I.F. Teixeira, A. Naik, J.J. Heske, D. Cruz, M. Antonietti, A. Savateev, T. Kühne, The Journal of Physical Chemistry C 125 (2021) 13749–13758.

An automated approach for developing neural network interatomic potentials with FLAME
H. Mirhosseini, H. Tahmasbi, S.R. Kuchana, A. Ghasemi, T. Kühne, Computational Materials Science 197 (2021).

Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields
V. Balos, H. Elgabarty, M. Wolf, T. Kühne, R. Netz, D.J. Bonthuis, N. Kaliannan, P. Loche, T. Kampfrath, M. Sajadi, in: M. Razeghi, A.N. Baranov (Eds.), Terahertz Emitters, Receivers, and Applications XII, SPIE, 2021.

A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states
M. Wang, A. Ranjbar, T. Kühne, R.V. Belosludov, Y. Kawazoe, Y. Liang, Carbon 181 (2021) 370–378.

On topological materials as photocatalysts for water splitting by visible light
A. Ranjbar, H. Mirhosseini, T. Kühne, Journal of Physics: Materials 5 (2021).

Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst
M.A.R. da Silva, I.F. Silva, Q. Xue, B.T.W. Lo, N.V. Tarakina, B.N. Nunes, P. Adler, S.K. Sahoo, D.W. Bahnemann, N. López-Salas, A. Savateev, C. Ribeiro, T. Kühne, M. Antonietti, I.F. Teixeira, Applied Catalysis B: Environmental 304 (2021).

Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum
L. Mai, D. Maniar, F. Zysk, J. Schöbel, T. Kühne, K. Loos, A. Devi, Dalton Transactions 51 (2021) 1384–1394.

A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures
E. Roos, M. Brehm, Phys. Chem. Chem. Phys. 23 (2021) 1242–1253.

Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations
M. Brehm, M. Thomas, Molecules 26 (7) (2021) 1875.

Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics
S. Roy, M. Brehm, S. Sharma, F. Wu, D. Maltsev, P. Halstenberg, L. Gallington, S. Mahurin, S. Dai, A. Ivanov, C. Margulis, V. Bryantsev, J. Phys. Chem. B 125 (22) (2021) 5971–5982.

Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent
A. Triolo, M.E.D. Pietro, A. Mele, F.L. Celso, M. Brehm, V.D. Lisio, A. Martinelli, P. Chater, O. Russina, J. Chem. Phys. 154 (2021) 244501.

Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate
M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E.T.J. Nibbering, J. Phys. Chem. A 125 (9) (2021) 1845–1859.

Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study
M. Mukherjee, D. Tripathi, M. Brehm, C. Riplinger, A.K. Dutta, J. Chem. Theory Comput. 17 (1) (2021) 105–116.

Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization
A. Triolo, F.L. Celso, M. Brehm, V.D. Lisio, O. Russina, J. Mol. Liq. 331 (2021) 115750.

Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing
A. Ramaswami, T. Kenter, T. Kühne, C. Plessl, in: Applied Reconfigurable Computing. Architectures, Tools, and Applications, Springer International Publishing, Cham, 2021.

cOn-The-Flyd Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface
D. Ojha, T.D. Kühne, Molecules 25 (2020).

Disordered crystals from first principles II: Transport coefficients
T. Kühne, J.J. Heske, E. Prodan, Annals of Physics 421 (2020) 168290.

Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis
M.A. Salem, T.D. Kühne, Molecular Physics (2020) 1–6.

Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films
A. Elizabeth, H. Conradi, S. K. Sahoo, T. Kodalle, C. A. Kaufmann, T. Kühne, H. Mirhosseini, D. Abou-Ras, H. Mönig, Acta Materialia 200 (2020).

Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon
S.K. Sahoo, J.J. Heske, M. Antonietti, Q. Qin, M. Oschatz, T. Kühne, ACS Applied Energy Materials 3 (2020) 10061–10069.

Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study
J. Zhou, M. Khazaei, A. Ranjbar, V. Wang, T.D. Kühne, K. Ohno, Y. Kawazoe, Y. Liang, J. Mater. Chem. C 8 (2020) 5211–5221.

On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials
S. Kumar Sahoo, J.J. Heske, S. Azadi, Z. Zhang,  Nadezda  V  Tarakina, M. Oschatz, R. Z. Khaliullin,  Markus  Antonietti, T. Kühne, Scientific Reports 10 (2020).

Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation
H. Elgabarty, T. Kampfrath, D.J. Bonthuis, V. Balos, N.K. Kaliannan, P. Loche, R.R. Netz, M. Wolf, T.D. K\'2c M. Sajadi, Science Advances 6 (2020).

CK: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
T.D. Kühne, M. Iannuzzi, M. Del Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann,  et al., The Journal of Chemical Physics 152 (2020) 194103.

 Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces
A. Elizabeth, S.K. Sahoo, D. Lockhorn, A. Timmer, N. Aghdassi, H. Zacharias, T. Kühne, S. Siebentritt, H. Mirhosseini, H. Mönig, Phys. Rev. Materials 4 (2020) 063401.

In silico investigation of Cu(In,Ga)Se2-based solar cells
S.H. Mirhosseini, R. Kormath Madam Raghupathy, S.K. Sahoo, H. Wiebeler, M. Chugh, T. Kühne, Phys. Chem. Chem. Phys. 22 (2020) 26682–26701.

A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices
M. Yu, N. Chandrasekhar, R. Kormath Madam Raghupathy, K.H. Ly, H. Zhang, E. Dmitrieva, C. Liang, X. Lu, T. Kühne, S.H. Mirhosseini, I.M. Weidinger, X. Feng, Journal of the American Chemical Society 142 (2020) 19570–19578.

Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy
J. Ibaceta-Jaña, R. Muydinov, P. Rosado, H. Mirhosseini, M. Chugh, O. Nazarenko, D.N. Dirin, D. Heinrich, M.R. Wagner, T. Kühne, B. Szyszka, M.V. Kovalenko, A. Hoffmann, Phys. Chem. Chem. Phys. 22 (2020) 5604–5614.

Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells
P. Schöppe, S. Schönherr, M. Chugh, H. Mirhosseini, P. Jackson, R. Wuerz, M. Ritzer, A. Johannes, G. Martínez-Criado, W. Wisniewski, T. Schwarz, C. T. Plass, M. Hafermann, T. Kühne, C. S. Schnohr, C. Ronning, Nano Energy 71 (2020) 104622.

Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study
I. Majumdar, S.K. Sahoo, V. Parvan, H. Mirhosseini, B. Chacko, Y. Wang, D. Greiner, T. Kühne, R. Schlatmann, I. Lauermann, Applied Surface Science 538 (2020).

Guanine condensates as covalent materials and the concept of cryptopores
J. Kossmann, D. Piankova, N.V. Tarakina, J.J. Heske, T. Kühne, J. Schmidt, M. Antonietti, N. López-Salas, Carbon 172 (2020) 497–505.

Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsPO4 on the Micrometer and Microsecond Scale
C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani, J. Chem. Phys. 152 (16) (2020) 164110.

Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions
M. Brehm, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, J. Kressler, Molecules 25 (15) (2020) 3539.

Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water
J. Hunold, J. Eisermann, M. Brehm, D. Hinderberger, J. Phys. Chem. B 124 (39) (2020) 8601–8609.

From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth
L. Scarbath-Evers, R. Hammer, D. Golze, M. Brehm, D. Sebastiani, W. Widdra, Nanoscale 12 (2020) 3834–3845.

Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations
C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani, J. Chem. Phys. 152 (11) (2020) 114114.

Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence
M. Weiß, M. Brehm, Molecules 25 (24) (2020) 5861.

TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation
M. Brehm, M. Thomas, S. Gehrke, B. Kirchner, J. Chem. Phys. 152 (16) (2020) 164105.

CK: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
T. Kühne, M. Iannuzzi, M.D. Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M.H.B.-H. Mohammad Hossein Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A.S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G.K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter, The Journal of Chemical Physics 152 (2020).

A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CK
M. Lass, R. Schade, T. Kühne, C. Plessl, in: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, Los Alamitos, CA, USA, 2020, pp. 1127–1140.

Accurate Sampling with Noisy Forces from Approximate Computing
V. Rengaraj, M. Lass, C. Plessl, T. Kühne, Computation 8 (2020).

Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface
T. Ohto, M. Dodia, J. Xu, S. Imoto, F. Tang, F. Zysk, T.D. Kühne, Y. Shigeta, M. Bonn, X. Wu, Y. Nagata, The Journal of Physical Chemistry Letters 10 (2019) 4914–4919.

Unconventional phase III of high-pressure solid hydrogen
S. Azadi, T.D. Kühne, Physical Review B 100 (2019) 155103–5.

Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations
M. Guc, T. Kodalle, R. Kormath Madam Raghupathy, H. Mirhosseini, T.D. Kühne, I. Becerril-Romero, A. Pérez-Rodríguez, C.A. Kaufmann, V. Izquierdo-Roca, The Journal of Physical Chemistry C 124 (2019) 1285–1291.