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760 Publications


2016 | Journal Article | LibreCat-ID: 13240
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, T.D. Kühne, International Journal of Quantum Chemistry 116 (2016) 1160–1165.
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2016 | Journal Article | LibreCat-ID: 13241
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, T.D. Kühne, Journal of Computational Chemistry 37 (2016) 1828–1838.
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2016 | Journal Article | LibreCat-ID: 13252
Solving the Pre-Marshalling Problem to Optimality with A* and IDA*
K. Tierney, D. Pacino, S. Voß, Flexible Services and Manufacturing Journal (2016) 223–259.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13458
Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations
M. Liebhaber, B. Halbig, U. Bass, J. Geurts, S. Neufeld, S. Sanna, W.G. Schmidt, E. Speiser, J. Räthel, S. Chandola, N. Esser, Physical Review B 94 (2016).
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 10024 | OA
LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects
A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Physical Review B 93 (2016).
LibreCat | Files available | DOI | WoS
 

2016 | Journal Article | LibreCat-ID: 10025
LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles
M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi B 253 (2016) 683–689.
LibreCat | Files available | DOI | WoS
 

2016 | Journal Article | LibreCat-ID: 13475
Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111)
F. Timmer, R. Oelke, C. Dues, S. Sanna, W.G. Schmidt, M. Franz, S. Appelfeller, M. Dähne, J. Wollschläger, Physical Review B 94 (2016).
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2016 | Journal Article | LibreCat-ID: 13476
Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State
N.J. Vollmers, P. Müller, A. Hoffmann, S. Herres-Pawlis, M. Rohrmüller, W.G. Schmidt, U. Gerstmann, M. Bauer, Inorganic Chemistry 55 (2016) 11694–11706.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13477
Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2
M. Witte, B. Grimm-Lebsanft, A. Goos, S. Binder, M. Rübhausen, M. Bernard, A. Neuba, S. Gorelsky, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 37 (2016) 2181–2192.
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2016 | Journal Article | LibreCat-ID: 13478
Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires
E. Speiser, N. Esser, S. Wippermann, W.G. Schmidt, Physical Review B 94 (2016).
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2016 | Journal Article | LibreCat-ID: 13479
Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles
A. Lücke, F. Ortmann, M. Panhans, S. Sanna, E. Rauls, U. Gerstmann, W.G. Schmidt, The Journal of Physical Chemistry B 120 (2016) 5572–5580.
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2016 | Journal Article | LibreCat-ID: 13480
Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces
A. Paulheim, C. Marquardt, H. Aldahhak, E. Rauls, W.G. Schmidt, M. Sokolowski, The Journal of Physical Chemistry C 10 (2016) 11926–11937.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13481
Grand canonical Peierls transition in In/Si(111)
E. Jeckelmann, S. Sanna, W.G. Schmidt, E. Speiser, N. Esser, Physical Review B 93 (2016).
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2016 | Journal Article | LibreCat-ID: 13485
Rare-earth silicide thin films on the Si(111) surface
S. Sanna, C. Dues, W.G. Schmidt, F. Timmer, J. Wollschläger, M. Franz, S. Appelfeller, M. Dähne, Physical Review B 93 (2016).
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13487
Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2
M. Witte, U. Gerstmann, A. Neuba, G. Henkel, W.G. Schmidt, Journal of Computational Chemistry 37 (2016) 1005–1018.
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2016 | Journal Article | LibreCat-ID: 13488
Atomic size effects studied by transport in single silicide nanowires
I. Miccoli, F. Edler, H. Pfnür, S. Appelfeller, M. Dähne, K. Holtgrewe, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B (2016).
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2016 | Journal Article | LibreCat-ID: 13492
Manipulation resolves non-trivial structure of corrole monolayer on Ag(111)
S. Tebi, H. Aldahhak, G. Serrano, W. Schöfberger, E. Rauls, W.G. Schmidt, R. Koch, S. Müllegger, Nanotechnology 27 (2016).
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2016 | Journal Article | LibreCat-ID: 13815
Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces
A. Paulheim, C. Marquardt, M. Sokolowski, M. Hochheim, T. Bredow, H. Aldahhak, E. Rauls, W.G. Schmidt, Physical Chemistry Chemical Physics 18 (2016) 32891–32902.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13816
Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array
H.W. Yeom, D.M. Oh, S. Wippermann, W.G. Schmidt, ACS Nano 10 (2016) 810–814.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 15856
Bay-Extended, Distorted Perylene Esters Showing Visible Luminescence after Ultraviolet Excitation: Photophysical and Electrochemical Analysis
J. Vollbrecht, C. Wiebeler, A. Neuba, H. Bock, S. Schumacher, H.-S. Kitzerow, The Journal of Physical Chemistry C (2016) 7839–7848.
LibreCat | DOI
 

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