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Department Chemie
Dynamics of Condensed Matter (DCM)
Prof. Dr. Thomas D. Kühne
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Publikationen

2017

[68] 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
Chem. Mater. submitted for publication (2017)

[67] Efficient PAW-based COHP implementation for understanding the In/Si(111)(8x2)-(4x1) phase transition
A. Lücke, U. Gerstmann, T. D. Kühne and W. G. Schmidt
J. Comp. Chem. submitted for publication (2017)

[66] A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices
D. Richters, M. Laß, C. Plessl and T.D. Kühne
J. Comp. Phys. submitted for puplication (2017)

[65] High Precision Estimates of the Liquid-Vapor Critical Point of Water-Salt Mixtures
T. Spura, P. Virnau, and T. D. Kühne
J. Chem. Phys. submitted for publication (2017)

[64] Metal-Insulator Transition of Solid Hydrogen by the Antisymmetric Shadow Wave Function
F. Calcavecchia and T. D. Kühne
Commun. Comp. Phys., submitted for publication (2017)

[63] Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots
M. Laß, T. D. Kühne and C. Plessl 
Proc. Int. Conf. on Approximate Computing submitted for publication (2017)

[62] High-pressure hydrogen sulfide by diffusion quantum Monte Carlo
S. Azadi and T. D. Kühne
J. Chem. Phys., 146, 084503 (2017)

2016

[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)

[60] 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)

[59] 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)

[58] Vibrational Spectroscopy and Dynamics of Water
F. Perakis, L. De Marco, A. Shalit, F. Tang, Z. R. Kann, T. D. Kühne, R. Torre, M. Bonn and Y. Nagata
Chem. Rev., 116, 7590 (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
C. John, T. Spura, S. Habershon and T. D. Kühne
Phys. Rev. E 93, 043305 (2016)

[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)

2015

[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)

2014

[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)

2013

[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)


[29] Vibrational Signature of Water Molecules in Asymmetric Hydrogen Bonding Environments
C. Zhang, R. Z. Khaliullin, D. Bovi, L. Guidoni and T. D. Kühne
J. Phys. Chem. Lett. 4, 3245 (2013)

[28] Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies
R. Z. Khaliullin and T. D. Kühne
Phys. Chem. Chem. Phys. 15, 15746 (2013)


[27] Proton Transfer through the Water Gossamer
A. A. Hassanali, F. Giberti, J. Cuny, T. D. Kühne and M. Parrinello

Proc. Nat. Acad. Sci. USA 110, 13723 (2013)


[26] Inverse simulated annealing for the determination of amorphous structures
J. Los and T. D. Kühne

Phys. Rev. B 87, 214202 (2013)


[25] First principles simulations of amorphous InSb
J. Los, T. D. Kühne, S. Gabardi and M. Bernasconi

Phys. Rev. B 87, 184201 (2013)


[24] Optimal calculation of the pair correlation function for an orthorombic system
K. Röhrig and T. D. Kühne
Phys. Rev. E 87, 045301 (2013)

[23] Liquid methane at extreme temperature and pressure: Implications for models of Uranus and Neptune
D. Richters and T. D. Kühne
JETP Lett. 97, 184 (2013)

[22] Electronic signature of the instantaneous asymmetry in the first coordination shell in liquid water
T. D. Kühne and R. Z. Khaliullin
Nature Commun. 4, 1450 (2013)

2012

[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)


[20] Foraging on the Potential Energy Surface: a Swarm Intelligence-based Optimizer for Molecular Geometry
C. Wehmeyer, G. Falk von Rudorff, S. Wolf, G. Kabbe, D. Schärf, T. D. Kühne and D. Sebastiani

J. Chem. Phys. 137, 194110 (2012)

[19] Absence of Metallization in Solid Molecular Hydrogen
S. Azadi and T. D. Kühne

JETP Lett. 95, 449 (2012)

[18] Microscopic origins of the anomalous melting behavior of high-pressure sodium
H. Eshet, R. Z. Khaliullin, T. D. Kühne, J. Behler and M. Parrinello
Phys. Rev. Lett. 108, 115701 (2012)

2011

[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
F. Calcavecchia, F. Pederiva and T. D. Kühne
Journal of Unsolved Questions 1, 13 (2011)

[15] Reply to Comment on "Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab-initio Molecular Dynamics Simulations"
G. A. Luduena, T. D. Kühne and D. Sebastiani

Chem. Mater. 23, 3379 (2011)


[14] First principles study of nitrogen doping in cubic and amorphous Ge2Sb2Te5
S. Caravati, D. Colleoni, R. Mazzarello, T. D. Kühne, M. Krack, M. Bernasconi and M. Parrinello
J. Phys.: Condens. Matter 23, 265801 (2011)

[13] Mixed Grotthus and Vehicle Mechanism in Proton Conducting Polymers from Ab-Initio Molecular Dynamics Simulations
G. A. Luduena, T. D. Kühne and D. Sebastiani
Chem. Mater. 23, 1424 (2011)


[12] New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations
T. D. Kühne, T. A. Pascal, E. Kaxiras and Y. Jung
J. Phys. Chem. Lett. 2, 105 (2011)

2010

[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)

2009

[9] A Hybrid Approach to Fermi Operator Expansion
M. Ceriotti, T. D. Kühne and M. Parrinello
AIP Conf. Proc. 1148, 658 (2009)


[8] Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study
C. S. Cucinotta, G. Miceli, P. Raiteri, M. Krack, T. D. Kühne, M. Bernasconi and M. Parrinello
Phys. Rev. Lett. 103, 125901 (2009)

[7] Density functional theory study of self-trapped holes in disordered SiO2
M. F. Camellone, T. D. Kühne and D. Passerone
Phys. Rev. B 80, 033203 (2009)

[6] Unravelling the Mechanism of Pressure Induced Amorphization of Phase Change Materials
S. Caravati, M. Bernasconi, T. D. Kühne, M. Krack and M. Parrinello

Phys. Rev. Lett. 102, 205502 (2009)

[5] First-principles study of crystalline and amorphous Ge2Sb2Te5 and the effects of stoichiometric defects
S. Caravati, M. Bernasconi, T. D. Kühne, M. Krack and M. Parrinello
J. Phys.: Condens. Matter 21, 255501 (2009)

[4] Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car-Parrinello-like Approach
T. D. Kühne, M. Krack and M. Parrinello
J. Chem. Theory Comput. 5, 235 (2009)

2008

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

2007

[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)

Gruppenleitung

Prof. Dr. Thomas Kühne

Technische Chemie - Arbeitskreis Kühne

Arbeitskreisleiter

Thomas Kühne
Telefon:
+49 5251 60-5726
Büro:
NW 2.875
Web:

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