[112] In silico investigation of Cu(In,Ga)Se₂-based solar cell
H. Mirhosseini, K. R. Ramya, S. K. Sahoo, H. Wiebeler, M. Chugh and T. D. Kühne
Phys. Chem. Chem. Phys. 22, 266821 (2020)

[111] Equation of state of atomic solid hydrogen by stochastic many-body wave function methods
S. Azadi, G. H. Booth and T. D. Kühne
J. Chem. Phys. 153, 204107 (2020)

[110] A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices
M. Yu, N. Chandrasekhar, K. R. Ramya, K. Ly, H. Zhang, C. Liang, X. Lu, T. D. Kühne, H. Mirhosseini, I. Weidinger and X. Feng
J. Am. Chem. Soc. 142, 19570 (2020)

[109] A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K
M. Lass, R. Schade, T. D. Kühne and C. Plessl
SC20: Proceedings of the International Conference for High Performance Computing 1, 80 (2020)

[108] Efficient Ab-Initio Molecular Dynamic Simulations by Offloading Fast Fourier Transformations to FPGAs
A. Ramaswami, T. Kenter, T. D. Kühne and C. Plessl
30th International Conference on Field-Programmable Logic and Applications, submitted for publication (FPL) 1, 353 (2020)

[107] Analysis of sequence-defined oligomers through advanced polymer chromatography mass spectrometry hyphenation
M.-T. Picker, C. Mertens, F. Du Prez, T. D. Kühne, A. Herberg and D. Kuckling
RSC Advances 10, 35245 (2020)

[106] Electrochemical N₂ Reduction to Ammonia using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon
S. K. Sahoo, J. Heske, M. Antonietti, Q. Qin, M. Oschatz and T. D. Kühne
ACS Appl. Energy Mater. 3, 10061 (2020)

[105] 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. D. Kühne, H. Mirhosseini, D. Abou-Ras and H. Mönig
Acta Mater. 200, 463 (2020)

[104] Disordered Crystals from First Principles II: Transport coefficients
T. D. Kühne, J. Heske and E. Prodan
Annals of Physics 421, 168290 (2020)

[103] Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis
M. A. Salem and T. D. Kühne
Mol. Phys. 118, e1797920 (2020)

[102] “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface
D. Ojha and T. D. Kühne
Molecules 25, 3939 (2020)

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

[100] CP2K: 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, D. Golze, J. Wilhelm, S. Chulkov, M. H. 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
J. Chem. Phys. 152, 194103 (2020)

[99] Water structure near the surface of Weyl semimetal hydrogen evolution catalysts
J. Gujt, P. Zimmer, F. Zysk, V. Süß, C. Felser, M. Bauer and T. D. Kühne
Struct. Dyn. 7, 034101 (2020)

[98] Tumbling with a Limp: Local Asymmetry in Water's Hydrogen Bond Network and its Consquences
H. Elgabarty and T. D. Kühne
Phys. Chem. Chem. Phys. 22, 10397 (2020)

[97] Accurate Sampling with Noisy Forces from Approximate Computing
V. Rengeraj, M. Lass, C. Plessl and T. D. Kühne
Computation 8, 39 (2020)

[96] 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, R. R. Netz, M. Wolf, T. D. Kühne and M. Sajadi
Science Advances 6, eaay7074 (2020)

[95] On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials
S. K. Sahoo, J. Heske, S. Azadi, Z. Zhang, N. Tarakina, M. Oschatz, R. Z. Khaliullin, M. Antonietti and T. D. Kühne
Sci. Rep. 10, 5832 (2020)

[94] Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface
N. K. Kaliannan, A. Henao, H. Wiebeler, F. Zysk, T. Ohto, Y. Nagata and T. D. Kühne
Mol. Phys. 118, 1620358 (2020)

[93] 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. Plass, M. Hafermann, T. D. Kühne, C. S. Schnohr and C. Ronning
Nano Energy 71, 104622 (2020)

[92] Modulation of Nearly Free Electron States in Hydroxyl-Functionalized MXenes: A First-Priniciples Study
J. Zhou, M. Khazaei, A. Ranjbar, V. Wang, T. D. Kühne, K. Ohno, Y. Kawazoe, and Y. Liang
J. Mater. Chem. C 8, 5211 (2020)

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

[90] Vibrational properties of RbInSe₂: Raman scattering spectroscopy and first-principle calculations
M. Guc, T. Kodalle, K. R. Ramya, H. Mirhosseini, T. D. Kühne, I. Becerril-Romero, A. Perez-Rodriguez, C. A. Kaufmann and V. Izquierdo-Roca
J. Phys. Chem. C 124, 1285 (2020)

[89] Time-dependent Vibrational Sum-frequency Generation Spectroscopy of the Air-water Interface
D. Ojha, N. K. Kaliannan and T. D. Kühne
Commun. Chem. 2, 116 (2019)

[88] Unconventional phase III of high-pressure solid hydrogen
S. Azadi and T. D. Kühne
Phys. Rev. B 100, 155103 (2019)

[87] Opposing electronic and nuclear quantum effects on hydrogen bonds in H₂O and D₂O
T. Clark, J. Heske and T. D. Kühne
Chem. Phys. Chem. 20, 2461 (2019)

[86] Controlling the Strength of Interaction between Carbon Dioxide and Nitrogen-Rich Carbon Materials by Molecular Design
R. Walczak, S. Savateev, J. Heske, N. V. Tarakina, S. K. Sahoo, J. D. Epping, T. D. Kühne, M. Antonietti and M. Oschatz
Sustainable Energy & Fuels 3, 2819 (2019)

[85] Accessing Accuracy of Density Functional Theory through Structure and Dynamics on the Water-Air Interface
T. Ohto, M. Dodia, J. Xu, S. Imoto, F. Tang, T. D. Kühne, Y. Shigeta, M. Bonn, X. Wu and Y. Nagata
J. Phys. Chem. Lett. 10, 4914 (2019)

[84] Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse
H. Elgabarty, N. K. Kaliannan and T. D. Kühne
Sci. Rep. 9, 10002 (2019)

[83] Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu₂S₂ Complexes
P. Müller, A. Neuba, U. Flörke, G. Henkel, T. D. Kühne and M. Bauer
J. Phys. Chem. A 123, 3575 (2019)

[82] Diffusion of Alkali Metals in Polycrystalline CuInSe₂ and Their Role in the Passivation of Grain Boundaries
M. Chugh, T. D. Kühne and H. Mirhosseini
ACS Appl. Mater. Interfaces 11, 14821 (2019)

[81] Alkali Atoms Diffusion Mechanism in CuInSe₂ Explained by Kinetic Monte Carlo Simulation
K. R. Ramya, T. D. Kühne, G. Henkelman and H. Mirhosseini
Adv. Theory Simul., 1900036 (2019)

[80] Vibrational spectra of hydrogenated and halogenated graphene CX; X = H, F, Cl
S. Sharma, R. Singh and T. D. Kühne
Mater. Res. Express 6, 045612 (2019)

[79] i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
V. Kapil, M. Rossi, O. Marsalek, R. Petraglia, Y. Litman, T. Spura, B. Cheng, A. Cuzzocrea, R. H. Meißner, D. M. Wilkins, P. Juda, S. P. Bienvenue, W. Fang, J. Kessler, I. Poltavsky, S. Vandenbrande, J. Wieme, C. Corminboeuf, T. D. Kühne, D. E. Manolopoulos, T. E. Markland, J. O. Richardson, A. Tkatchenko, G. A. Tribello, V. Van Speybroeck and M. Ceriotti
Comp. Phys. Commun. 236, 214 (2019)

[78] Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes
P. Müller, K. Karhan, M. Krack, U. Gerstmann, W. G. Schmidt, M. Bauer and T. D. Kühne
J. Comp. Chem. 40, 712 (2019)

[77] A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices
D. Richters, M. Laß, A. Walther, C. Plessl and T. D. Kühne
Commun. Comp. Phys. 25, 564 (2019)

[76] A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices
M. Lass, S. Mohr, H. Wiebeler, T. D. Kühne and C. Plessl
ACM Proceedings of Platform for Advanced Scientific Computing Conference (PASC18) 7, 1 (2018)

[75] Properties of Co-Evaporated RbInSe2 Thin Films
T. Kodalle, T. Bertram, N. Maticiuc, H. A. Yetkin, R. Gunder, R. Schlatmann, C. A. Kaufmann, K. R. Ramya, T. D. Kühne and H. Mirhosseini
Phys. Status Solidi RRL 2018, 1800564 (2018)

[74] On the Hydrogen Bond Strength and Vibrational Spectroscopy of Liquid Water
D. Ojha, K. Karhan and T. D. Kühne
Sci. Rep. 8, 16888 (2018)

[73] Database Screening of Ternary Chalcogenides for P-type Transparent Conductors
K. R. Ramya, H. Wiebeler, T. D. Kühne, C. Felser and H. Mirhosseini
Chem. Mater. 30, 6794 (2018)

[72] Linear-scaling self-consistent field theory based molecular dynamics: application to C₆₀buckyballs colliding with graphite
D. Richters and T. D. Kühne
Mol. Sim. 44, 1380 (2018)

[71] Theoretical Investigation of Interaction of CuInSe₂ Absorber Material with Oxygen, Hydrogen, and Water
S. K. Sahoo, K. R. Ramya, T. D. Kühne and H. Mirhosseini
J. Phys. Chem. C 122, 21202 (2018)

[70] Metal-Insulator Transition of Solid Hydrogen by the Antisymmetric Shadow Wave Function
F. Calcavecchia and T. D. Kühne
Zeitschrift für Naturforschung A 73, 845 (2018)

[69] Using Approximate Computing for the Calculation of Inverse Matrix pth Roots
M. Laß, T. D. Kühne and C. Plessl 
IEEE Embedded Systems Letters 10, 1943 (2018)

[68] Quantum Monte Carlo calculations of van der Waals interactions between aromatic benzene rings
S. Azadi and T.D. Kühne
Phys Rev. B 97, 205428 (2018)

[67] Disordered crystals from first principles I: Quantifying the configuration space
E. Prodan and T. D. Kühne
Annals of Physics 391, 120 (2018)

[66] Nuclear quantum effects on the vibrational dynamics of liquid water
D. Ojha, A. Henao and T. D. Kühne
J. Chem. Phys. 148, 102328 (2018)

[65] Nuclear quantum effects induce metallization of dense solid molecular hydrogen
S. Azadi, R. Singh and T. D. Kühne
J. Comp. Chem. 39, 262 (2018)

[64] Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations
K. R. Ramya, T. D. Kühne, C. Felser and H. Mirhosseini
J. Mater. Chem. C 6, 541 (2018)

[63] Efficient PAW-based bond strenght analysis for understanding the In/Si(111)(8 x 2)-(4 x 1) phase transition
A. Lücke, U. Gerstmann, T. D. Kühne and W. G. Schmidt
J. Comp. Chem. 38, 2276-2282 (2017)

[62] High-pressure hydrogen sulfide by diffusion quantum Monte Carlo
S. Azadi and T. D. Kühne

J. Chem. Phys. 146, 084503 (2017)

[61] The effect of Ag, Pb and Bi impurities on grain boundary sliding and intergranular decohesion in Copper
G. Schusteritsch, T. D. Kühne, Z. X. Guo and E. Kaxiras

Philos. Mag., 96, 2868  (2016)

[59] Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to Describe Van der Waals interactions in density functional theory
P. Partovi-Azar, M. Berg, S. Sanna and T. D. Kühne
Int. J. Quantum Chem., 116, 1160 (2016)

[58] Assessing the accuracy of improved force-matched water models derived from ab-initio molecular dynamics simulations
A. Köster, T. Spura, G. Rutkai, J. Kessler, H. Wiebeler, J. Vrabec and T. D. Kühne
J. Comp. Chem., 37, 1828 (2016)

[57] Surface tension of ab initio liquid water at the water-air interface
Y. Nagata, T. Ohto, M. Bonn and T. D. Kühne
J. Chem. Phys., 144, 204704 (2016)   

[56] Influence of the exchange and correlation functional on the structure of amorphous InSb and InSbTe compounds
S. Gabardi, S. Caravati, J. H. Los, T. D. Kühne and M. Bernasconi
J. Chem. Phys., 144, 204508 (2016)

[55]

Quantum Ring-Polymer Contraction Method: Including nuclear quantum effects at no additional computational cost in comparison to ab-initio molecular dynamics

[54] Inverse simulated annealing: Improvements and application to amorphous InSb
J. H. Los, S. Gabardi, M. Bernasconi and T. D. Kühne
Comput. Mat. Sci. 117, 7 (2016)

[53] Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu₂ZnSnSe₄ Thin-Film Solar Cell Material from Hybrid Functional Calculations
E. Ghorbani, J. Kiss, H. Mirhosseini, M. Schmidt, J.Windeln, T. D. Kühne and C. Felser

J. Phys. Chem. C 120. 2064 (2016)

[52] Many-body dispersion interactions for periodic systems based on maximally localized Wannier functions: Application to graphene/water systems
P. Partovi-Azar and T. D. Kühne
Phys. Status Solidi B 253, 308 (2016)

[51] Hybrid-Functional Calculations on the Incorporation of Na and K Impurities Into the CuInSe₂ and CuIn₅Se₈ Solar Cell Materials
E. Ghorbani, J. Kiss, H. Mirhosseini, G. Roma, M. Schmidt, J. Windeln, T. D. Kühne and C. Felser
J. Phys. Chem. C 119, 25197 (2015)

[50] Efficient "on-the-fly" calculation of Raman spectra from ab-initio molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water
P. Partovi-Azar and T. D. Kühne
J. Comp. Chem. 36, 2188 (2015)

[49] Resonating Valence Bond Quantum Monte Carlo: Application to the ozone molecule
S. Azadi, R. Singh and T. D. Kühne
Int. J. Quantum Chem. 115, 1673 (2015)

[48] Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments
H. Elgabarty, R. Z. Khaliullin and T. D. Kühne
Nature Commun. 6, 8318 (2015)

[47] Mechanism of cluster-to-crystal transition of Lithium polysulfide in lithium-sulfur batteries: Ab initio Raman spectroscopy simulation
P. Partovi-Azar, T. D. Kühne and P. Kaghazchi
Phys. Chem. Chem. Phys. 17, 22009 (2015)

[46] Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab-Initio Molecular Dynamics Simulations
J. Kessler, H. Elgabarty, T. Spura, K. Karhan, P. Partovi-Azar, A. A. Hassanali and T. D. Kühne
J. Phys. Chem. B 119, 10079 (2015)

[45] "On-the-fly" Coupled Cluster Path-Integral Molecular Dynamics: Impact of Nuclear Quantum Effects on the Protonated Water Dimer
T. Spura, H. Elgabarty and T. D. Kühne
Phys. Chem. Chem. Phys. 17, 14355 (2015)

[44] On fermionic shadow wave functions for strongly-correlated multi-reference systems based on a single Slater determinant
F. Calcavecchia and T. D. Kühne
Europhys. Lett. 110, 20011 (2015)

[43] Competing factors on the frequency separation between the OH stretching modes in water
C. Zhang, L. Guidoni and T. D. Kühne
J. Mol. Liq. 205, 42 (2015)

[42] Nuclear quantum effects in liquid water from an ab initio force matching approach
T. Spura, C. John, S. Habershon and T. D. Kühne
Mol. Phys. 113, 808 (2015)

[41] Ab-Initio-Moleküldynamik
T. D. Kühne, P. Partovi-Azar und H. Elgabarty
Nachr. Chemie 63, 327 (2015)

[40] On the role of interfacial hydrogen bonds in "on-water" catalysis
K. Karhan, R. Z. Khaliullin and T. D. Kühne
J. Chem. Phys. 141, 22D528 (2014)

[39] On the Sign Problem of the Fermionic Shadow Wave Function
F. Calcavecchia, F. Pederiva, M. H. Kalos and T. D. Kühne
Phys. Rev. E 90, 053304 (2014)

[38] Anharmonicty and finite-temperature effects on the structure, stability, and vibrational spectrum of phase III of solid molecular hydrogen
R. Singh, S. Azadi and T. D. Kühne
Phys. Rev. B 90, 014110 (2014)

[37] Second generation Car-Parrinello molecular dynamics
T. D. Kühne
WIREs Comput. Mol. Sci. 4, 391 (2014)

[36] Self-consistent field theory based molecular dynamics with linear system-size scaling
D. Richters and T. D. Kühne
J. Chem. Phys. 140, 134109 (2014)

[35] Study of water adsorption and capillary bridge formation for SiO₂ nanoparticle layers by means of a combined in-situ FT-IR reflection spectroscopy - QCM-D set-up
B. Torun, C. Kunze, C. Zhang, T. D. Kühne and G. Grundmeier
Phys. Chem. Chem. Phys. 16, 7377 (2014)

[34] The nature of the asymmetry in the hydrogen-bond networks of hexagonal ice and liquid water
T. D. Kühne and R. Z. Khaliullin
J. Am. Chem. Soc. 136, 3395 (2014)

[33] Predicting the stability of surface phases of molybdenum selenides
G. Roma, E. Ghorbani, H. Mirhosseini, J. Kiss, T. D. Kühne and C. Felser
Appl. Phys. Lett. 104, 061605 (2014)

[32] Tetraedrisch, wenn flüssig
M. Dömer, T. Spura, R. Z. Khaliullin und T. D. Kühne
Nachr. Chemie 61, 1203 (2013)

[31] First principles study of the amorphous In₃SbTe₂ phase change compound
J. Los, T. D. Kühne, S. Gabardi and M. Bernasconi

Phys. Rev. B 88, 174203 (2013)

[30] Quantum Monte Carlo Study of High Pressure Solid Molecular Hydrogen
S. Azadi, W. M. C. Foulkes and T. D. Kühne

New J. Phys. 15, 113005 (2013)

[21] On the absolute thermodynamics of water from computer simulations: a comparison of first-principles molecular dynamics, reactive and empirical force fields
T. A. Pascal, D. Schärf, Y. Jung and T. D. Kühne

J. Chem. Phys. 137, 244507 (2012)

[17] Nucleation mechanism for direct graphite-to-diamond phase transition
R. Z. Khaliullin, H. Eshet, T. D. Kühne, J. Behler and M. Parrinello
Nature Mater. 10, 693 (2011)

[16]

On the Fermionic Shadow Wave Function and novel attempts to solve its sign problem

[11] Ab initio quality neural-network potential for sodium
H. Eshet, R. Z. Khaliullin, T. D. Kühne, J. Behler and M. Parrinello
Phys. Rev. B 81, 184107 (2010)

[10] Graphite-diamond phase coexistence study employing a neural-network mapping of the ab initio potential energy surface
R. Z. Khaliullin, H. Eshet, T. D. Kühne, J. Behler and M. Parrinello
Phys. Rev. B 81, 100103(R) (2010)

[9] A Hybrid Approach to Fermi Operator Expansion
M. Ceriotti, T. D. Kühne and M. Parrinello

AIP Conf. Proc. 1148, 658 (2009)

[3] An efficient and accurate decomposition of the Fermi operator
M. Ceriotti, T. D. Kühne and M. Parrinello
J. Chem. Phys. 129, 024707 (2008)

[2] Coexistence of tetrahedral- and octahedral-like sites in amorphous phase change materials
S. Caravati, M. Bernasconi, T. D. Kühne, M. Krack and M. Parrinello
Appl. Phys. Lett. 91, 171906 (2007)

[1] Efficient and Accurate Car-Parrinello-like Approach to Born- Oppenheimer Molecular Dynamics
T. D. Kühne, M. Krack, F. R. Mohamed and M. Parrinello
Phys. Rev. Lett. 98, 066401 (2007)