Thomas D. Kühne - Publications

Affiliations: 
University of Paderborn 
Area:
Theoretical Chemistry, Computational Physics, Quantum Chemistry, Condensed Matter Theory, Electronic Structure Theory

87 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2016 John C, Spura T, Habershon S, Kühne TD. Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics. Physical Review. E. 93: 043305. PMID 27176426 DOI: 10.1103/PhysRevE.93.043305  1
2016 Ghorbani E, Kiss J, Mirhosseini H, Schmidt M, Windeln J, Kühne TD, Felser C. Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations Journal of Physical Chemistry C. 120: 2064-2069. DOI: 10.1021/acs.jpcc.5b11022  1
2016 Los JH, Gabardi S, Bernasconi M, Kühne TD. Inverse simulated annealing: Improvements and application to amorphous InSb Computational Materials Science. 117: 7-14. DOI: 10.1016/j.commatsci.2016.01.017  1
2016 Kühne T, Hamann H, Arifulina S, Engels G. Patterns for constructing mutation operators: Limiting the search space in a software engineering application Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 9594: 278-293. DOI: 10.1007/978-3-319-30668-1_18  1
2016 Partovi-Azar P, Berg M, Sanna S, Kühne TD. Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory International Journal of Quantum Chemistry. DOI: 10.1002/qua.25150  1
2016 Partovi-Azar P, Kühne TD. Many-body dispersion interactions for periodic systems based on maximally localized Wannier functions: Application to graphene/water systems Physica Status Solidi (B) Basic Research. 253: 308-313. DOI: 10.1002/pssb.201552236  1
2015 Partovi-Azar P, Kühne TD. Efficient "on-the-fly" calculation of Raman spectra from ab-initio molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water. Journal of Computational Chemistry. 36: 2188-92. PMID 26399577 DOI: 10.1002/jcc.24198  1
2015 Elgabarty H, Khaliullin RZ, Kühne TD. Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. Nature Communications. 6: 8318. PMID 26370179 DOI: 10.1038/ncomms9318  1
2015 Partovi-Azar P, Kühne TD, Kaghazchi P. Evidence for the existence of Li2S2 clusters in lithium-sulfur batteries: ab initio Raman spectroscopy simulation. Physical Chemistry Chemical Physics : Pccp. 17: 22009-14. PMID 26235886 DOI: 10.1039/c5cp02781k  1
2015 Kessler J, Elgabarty H, Spura T, Karhan K, Partovi-Azar P, Hassanali AA, Kühne TD. Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. 119: 10079-86. PMID 26174102 DOI: 10.1021/acs.jpcb.5b04185  1
2015 Spura T, Elgabarty H, Kühne TD. Correction: "On-the-fly" coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer. Physical Chemistry Chemical Physics : Pccp. 17: 19673-4. PMID 26151943 DOI: 10.1039/c5cp90118a  1
2015 Spura T, Elgabarty H, Kühne TD. "On-the-fly" coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer. Physical Chemistry Chemical Physics : Pccp. 17: 14355-9. PMID 25650366 DOI: 10.1039/c4cp05192k  1
2015 Calcavecchia F, Kühne TD. On fermionic shadow wave functions for strongly correlated multi-reference systems based on a single Slater determinant Epl. 110. DOI: 10.1209/0295-5075/110/20011  1
2015 Atkinson C, Gerbig R, Kühne T. A unifying approach to connections for multi-level modeling 2015 Acm/Ieee 18th International Conference On Model Driven Engineering Languages and Systems, Models 2015 - Proceedings. 216-225. DOI: 10.1109/MODELS.2015.7338252  1
2015 Spura T, John C, Habershon S, Kühne TD. Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force-matching approach Molecular Physics. 113: 808-822. DOI: 10.1080/00268976.2014.981231  1
2015 Ghorbani E, Kiss J, Mirhosseini H, Roma G, Schmidt M, Windeln J, Kühne TD, Felser C. Hybrid-Functional Calculations on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials Journal of Physical Chemistry C. 119: 25197-25203. DOI: 10.1021/acs.jpcc.5b07639  1
2015 Zhang C, Guidoni L, Kühne TD. Competing factors on the frequency separation between the OH stretching modes in water Journal of Molecular Liquids. 205: 42-45. DOI: 10.1016/j.molliq.2014.09.049  1
2015 Atkinson C, Kühne T. In defence of deep modelling Information and Software Technology. 64: 36-51. DOI: 10.1016/j.infsof.2015.03.010  1
2015 Azadi S, Singh R, Kühne TD. Resonating valence bond quantum Monte Carlo: Application to the ozone molecule International Journal of Quantum Chemistry. 115: 1673-1677. DOI: 10.1002/qua.25005  1
2015 Atkinson C, Gerbig R, Kühne T. Opportunities and challenges for deep constraint languages Ceur Workshop Proceedings. 1512: 3-18.  1
2014 Karhan K, Khaliullin RZ, Kühne TD. On the role of interfacial hydrogen bonds in "on-water" catalysis. The Journal of Chemical Physics. 141: 22D528. PMID 25494799 DOI: 10.1063/1.4902537  1
2014 Calcavecchia F, Pederiva F, Kalos MH, Kühne TD. Sign problem of the fermionic shadow wave function. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 90: 053304. PMID 25493901 DOI: 10.1103/PhysRevE.90.053304  1
2014 Richters D, Kühne TD. Self-consistent field theory based molecular dynamics with linear system-size scaling. The Journal of Chemical Physics. 140: 134109. PMID 24712782 DOI: 10.1063/1.4869865  1
2014 Torun B, Kunze C, Zhang C, Kühne TD, Grundmeier G. Study of water adsorption and capillary bridge formation for SiO(2) nanoparticle layers by means of a combined in situ FT-IR reflection spectroscopy and QCM-D set-up. Physical Chemistry Chemical Physics : Pccp. 16: 7377-84. PMID 24623070 DOI: 10.1039/c3cp54912g  1
2014 Kühne TD, Khaliullin RZ. Nature of the asymmetry in the hydrogen-bond networks of hexagonal ice and liquid water. Journal of the American Chemical Society. 136: 3395-9. PMID 24521433 DOI: 10.1021/ja411161a  1
2014 Singh R, Azadi S, Kühne TD. Anharmonicity and finite-temperature effects on the structure, stability, and vibrational spectrum of phase III of solid molecular hydrogen Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/PhysRevB.90.014110  1
2014 Roma G, Ghorbani E, Mirhosseini H, Kiss J, Kühne TD, Felser C. Predicting the stability of surface phases of molybdenum selenides Applied Physics Letters. 104. DOI: 10.1063/1.4865764  1
2014 Kühne TD. Second generation Car-Parrinello molecular dynamics Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 391-406. DOI: 10.1002/wcms.1176  1
2014 Barroca B, Kühne T, Vangheluwe H. Integrating language and ontology engineering Ceur Workshop Proceedings. 1237: 77-86.  1
2014 Atkinson C, Gerbig R, Kühne T. Comparing multi-level modeling approaches Ceur Workshop Proceedings. 1286: 53-61.  1
2014 Van Mierlo S, Barroca B, Vangheluwe H, Syriani E, Kühne T. Multi-level modelling in the Modelverse Ceur Workshop Proceedings. 1286: 83-92.  1
2013 Khaliullin RZ, Kühne TD. Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies. Physical Chemistry Chemical Physics : Pccp. 15: 15746-66. PMID 23928575 DOI: 10.1039/c3cp51039e  1
2013 Hassanali A, Giberti F, Cuny J, Kühne TD, Parrinello M. Proton transfer through the water gossamer Proceedings of the National Academy of Sciences of the United States of America. 110: 13723-13728. PMID 23868853 DOI: 10.1073/pnas.1306642110  1
2013 Röhrig KA, Kühne TD. Optimal calculation of the pair correlation function for an orthorhombic system. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 87: 045301. PMID 23679554 DOI: 10.1103/PhysRevE.87.045301  1
2013 Kühne TD, Khaliullin RZ. Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water. Nature Communications. 4: 1450. PMID 23385594 DOI: 10.1038/ncomms2459  1
2013 Dömer M, Spura T, Khaliullin RZ, Kühne TD. Tetrahedral if liquid | Tetraedrisch, wenn flüssig Nachrichten Aus Der Chemie. 61: 1203-1206. DOI: 10.1515/nachrchem.2013.61.12.1203  1
2013 Richters D, Kühne TD. Liquid methane at extreme temperature and pressure: Implications for models of Uranus and Neptune Jetp Letters. 97: 184-187. DOI: 10.1134/S0021364013040127  1
2013 Los JH, Kühne TD, Gabardi S, Bernasconi M. First-principles study of the amorphous In3SbTe2 phase change compound Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/PhysRevB.88.174203  1
2013 Los JH, Kühne TD. Inverse simulated annealing for the determination of amorphous structures Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/PhysRevB.87.214202  1
2013 Los JH, Kühne TD, Gabardi S, Bernasconi M. First principles simulation of amorphous InSb Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/PhysRevB.87.184201  1
2013 Azadi S, Foulkes WMC, Kühne TD. Quantum Monte Carlo study of high pressure solid molecular hydrogen New Journal of Physics. 15. DOI: 10.1088/1367-2630/15/11/113005  1
2013 Zhang C, Khaliullin RZ, Bovi D, Guidoni L, Kühne TD. Vibrational signature of water molecules in asymmetric hydrogen bonding environments Journal of Physical Chemistry Letters. 4: 3245-3250. DOI: 10.1021/jz401321x  1
2013 Kühne T. On model compatibility with referees and contexts Software and Systems Modeling. 12: 475-488. DOI: 10.1007/s10270-012-0241-4  1
2012 Pascal TA, Schärf D, Jung Y, Kühne TD. On the absolute thermodynamics of water from computer simulations: a comparison of first-principles molecular dynamics, reactive and empirical force fields. The Journal of Chemical Physics. 137: 244507. PMID 23277945 DOI: 10.1063/1.4771974  1
2012 Wehmeyer C, Falk von Rudorff G, Wolf S, Kabbe G, Schärf D, Kühne TD, Sebastiani D. Foraging on the potential energy surface: a swarm intelligence-based optimizer for molecular geometry. The Journal of Chemical Physics. 137: 194110. PMID 23181297 DOI: 10.1063/1.4766821  1
2012 Eshet H, Khaliullin RZ, Kühne TD, Behler J, Parrinello M. Microscopic origins of the anomalous melting behavior of sodium under high pressure. Physical Review Letters. 108: 115701. PMID 22540486  1
2012 Azadi S, Kühne TD. Absence of metallization in solid molecular hydrogen Jetp Letters. 95: 449-453. DOI: 10.1134/S0021364012090020  1
2012 Eshet H, Khaliullin RZ, Kühne TD, Behler J, Parrinello M. Microscopic origins of the anomalous melting behavior of sodium under high pressure Physical Review Letters. 108. DOI: 10.1103/PhysRevLett.108.115701  1
2011 Kühne TD, Pascal TA, Kaxiras E, Jung Y. New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations. The Journal of Physical Chemistry Letters. 2: 105-13. PMID 26295528 DOI: 10.1021/jz101391r  1
2011 Khaliullin RZ, Eshet H, Kühne TD, Behler J, Parrinello M. Nucleation mechanism for the direct graphite-to-diamond phase transition. Nature Materials. 10: 693-7. PMID 21785417 DOI: 10.1038/nmat3078  1
2011 Schoonewille HH, Heijstek W, Chaudron MRV, Kühne T. A cognitive perspective on developer comprehension of software design documentation Sigdoc'11 - Proceedings of the 29th Acm International Conference On Design of Communication. 211-218. DOI: 10.1145/2038476.2038517  1
2011 Caravati S, Colleoni D, Mazzarello R, Kühne TD, Krack M, Bernasconi M, Parrinello M. First-principles study of nitrogen doping in cubic and amorphous Ge 2Sb2Te5 Journal of Physics Condensed Matter. 23. DOI: 10.1088/0953-8984/23/26/265801  1
2011 Khaliullin RZ, Eshet H, Kühne TD, Behler J, Parrinello M. Nucleation mechanism for the direct graphite-to-diamond phase transition Nature Materials. 10: 693-697. DOI: 10.1038/nmat3078  1
2011 Kühne TD, Pascal TA, Kaxiras E, Jung Y. New insights into the structure of the vapor/water interface from large-scale first-principles simulations Journal of Physical Chemistry Letters. 2: 105-113. DOI: 10.1021/jz101391r  1
2011 Ludueña GA, Kühne TD, Sebastiani D. Reply to Comment on "mixed grotthuss and vehicle transport mechanism in proton conducting polymers from Ab initio molecular dynamics simulations" Chemistry of Materials. 23: 3379-3380. DOI: 10.1021/cm201489t  1
2011 Ludueña GA, Kühne TD, Sebastiani D. Mixed Grotthuss and vehicle transport mechanism in proton conducting polymers from Ab initio molecular dynamics simulations Chemistry of Materials. 23: 1424-1429. DOI: 10.1021/cm102674u  1
2011 Whittle J, Clark T, Kühne T. Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics): Preface Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 6981: V-VI. DOI: 10.1007/978-3-642-24485-8  1
2011 Heijstek W, Kühne T, Chaudron MRV. Experimental analysis of textual and graphical representations for software architecture design International Symposium On Empirical Software Engineering and Measurement. 167-176.  1
2010 Eshet H, Khaliullin RZ, Kühne TD, Behler J, Parrinello M. Ab initio quality neural-network potential for sodium Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/PhysRevB.81.184107  1
2010 Khaliullin RZ, Eshet H, Kühne TD, Behler J, Parrinello M. Graphite-diamond phase coexistence study employing a neural-network mapping of the ab initio potential energy surface Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/PhysRevB.81.100103  1
2010 Kühne T. An observer-based notion of model inheritance Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 6394: 31-45. DOI: 10.1007/978-3-642-16145-2_3  1
2010 Kühne T, Mezei G, Syriani E, Vangheluwe H, Wimmer M. Explicit transformation modeling Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 6002: 240-255. DOI: 10.1007/978-3-642-12261-3_23  1
2009 Kühne TD, Krack M, Parrinello M. Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car-Parrinello-like Approach. Journal of Chemical Theory and Computation. 5: 235-241. PMID 26610101 DOI: 10.1021/ct800417q  1
2009 Cucinotta CS, Miceli G, Raiteri P, Krack M, Kühne TD, Bernasconi M, Parrinello M. Superionic conduction in substoichiometric LiAl alloy: an ab initio study. Physical Review Letters. 103: 125901. PMID 19792446 DOI: 10.1103/PhysRevLett.103.125901  1
2009 Caravati S, Bernasconi M, Kühne TD, Krack M, Parrinello M. Unravelling the mechanism of pressure induced amorphization of phase change materials. Physical Review Letters. 102: 205502. PMID 19519039 DOI: 10.1103/PhysRevLett.102.205502  1
2009 Farnesi Camellone M, Kühne TD, Passerone D. Density functional theory study of self-trapped holes in disordered SiO2 Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/PhysRevB.80.033203  1
2009 Ceriotti M, Kühne TD, Parrinello M. A hybrid approach to Fermi operator expansion Aip Conference Proceedings. 1148: 658-661. DOI: 10.1063/1.3225396  1
2009 Kühne T. Editorial to the theme issue on metamodelling Software and Systems Modeling. 8: 447-449. DOI: 10.1007/s10270-009-0124-5  1
2009 Kühne T. Contrasting classification with generalisation Conferences in Research and Practice in Information Technology Series. 96.  1
2008 Ceriotti M, Kühne TD, Parrinello M. An efficient and accurate decomposition of the Fermi operator. The Journal of Chemical Physics. 129: 024707. PMID 18624552 DOI: 10.1063/1.2949515  1
2008 Atkinson C, Kühne T. Reducing accidental complexity in domain models Software and Systems Modeling. 7: 345-359. DOI: 10.1007/s10270-007-0061-0  1
2007 Kühne TD, Krack M, Mohamed FR, Parrinello M. Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. Physical Review Letters. 98: 066401. PMID 17358962 DOI: 10.1103/PhysRevLett.98.066401  1
2007 Kühne T, Schreiber D. Can programming be liberated from the two-level style? Multi-level programming with DeepJava Proceedings of the Conference On Object-Oriented Programming Systems, Languages, and Applications, Oopsla. 229-243. DOI: 10.1145/1297027.1297044  1
2007 Caravati S, Bernasconi M, Kühne TD, Krack M, Parrinello M. Coexistence of tetrahedral- and octahedral-like sites in amorphous phase change materials Applied Physics Letters. 91. DOI: 10.1063/1.2801626  1
2007 Kühne T. Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics: Preface Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 4364: V-VI.  1
2007 Steimann F, Kühne T. Piecewise modelling with state subtypes Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 4735: 181-195.  1
2007 Girschick M, Kühne T, Klar F. Generating systems from multiple levels of abstraction Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 4473: 127-141.  1
2006 Kühne T, Girschick M, Klar F. Tool support for architecture stratification Modellierung 2006. 213-222.  1
2006 Kühne T. Workshops and symposia at MoDELS 2006 Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 4199: 783-790.  1
2005 Atkinson C, Kühne T. A generalized notion of platforms for model-driven development Model-Driven Software Development. 119-136. DOI: 10.1007/3-540-28554-7_6  1
2002 Atkinson C, Kühne T, Henderson-Sellers B. Stereotypical encounters of the third kind Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 2460: 100-114.  1
2002 Steimann F, Kühne T, Informatik P. A radical reduction of UML's core semantics Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 2460: 34-48.  1
1998 Kühne T, Küster R, Vöhringer P. Femtosecond photodissociation of triiodide in solution: Excitation energy dependence and transition state dynamics Chemical Physics. 233: 161-178.  1
1998 Kühne T, Vöhringer P. Transient anisotropy and fragment rotational excitation in the femtosecond photodissociation of triiodide in solution Journal of Physical Chemistry A. 102: 4177-4185.  1
1996 Kühne T, Vöhringer P. Vibrational relaxation and geminate recombination in the femtosecond-photodissociation of triiodide in solution Journal of Chemical Physics. 105: 10788-10802.  1
1996 Kühne T, Vöhringer P. Transient product vibrational population distribution in the femtosecond photodissociation of triiodide Springer Series in Chemical Physics. 62: 249-250.  1
1996 Eilers-König N, Kühne T, Schwarzer D, Vöhringer P, Schroeder J. Femtosecond dynamics of intramolecular charge transfer in 4-dimethylamino-4′-cyanostilbene in polar solvents Chemical Physics Letters. 253: 69-76.  1
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