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Computer modelling of condensed-matter systems

2019

1. T. Frank, R. Derian, K. Tokár, L. Mitas, J. Fabian, and I. Štich.
   Many-body quantum Monte Carlo study of 2D materials: cohesion and band gap in single-layer phosphorene.
   Physical Review X 9 (2019) 011018.
   arXiv:1805.10823 [cond-mat.mes-hall]

2018

1. R. Gubó, G. Vári, J. Kiss, A. P. Farkas, K. Palotás, L. Óvári, A. Berkó, and Z. Kónya.
   Tailoring the hexagonal boron nitride nanomesh on Rh(111) with gold.
   Physical Chemistry Chemical Physics 20 (2018) 15473-15485.


2. Pin-Jui Hsu, L. Rózsa, A. Finco, L. Schmidt, K. Palotás, E. Vedmedenko, L. Udvardi, L. Szunyogh, A. Kubetzka, K. von Bergmann, and R. Wiesendanger.
   Inducing skyrmions in ultrathin Fe films by hydrogen exposure.
   Nature Communications 9 (2018) 1571.
   arXiv:1711.06784 [cond-mat.mtrl-sci]


3. Howon Kim, A. Palacio-Morales, T. Posske, L. Rózsa, K. Palotás, L. Szunyogh, M. Thorwart, and R. Wiesendanger.
   Toward tailoring Majorana bound states in artificially constructed magnetic atom chains on elemental superconductors.
   Science Advances 4 (2018) eaar5251.


4. K. Palotás.
   High-resolution combined tunneling electron charge and spin transport theory of Néel and Bloch skyrmions.
   Physical Review B 98 (2018) 094409.
   arXiv:1804.09096 [cond-mat.mtrl-sci]


5. K. Palotás, L. Óvári, G. Vári, R. Gubó, A. P. Farkas, J. Kiss, A. Berkó, and Z. Kónya.
   Au–Rh surface structures on Rh(111): DFT–insights into the formation of an ordered surface alloy.
   Journal of Physical Chemistry C 122 (2018) 22435-22447.


6. K. Palotás, L. Rózsa and L. Szunyogh.
   Theory of high-resolution tunneling spin transport on a magnetic skyrmion.
   Physical Review B 97 (2018) 174402.
   arXiv:1801.08375 [cond-mat.mtrl-sci]


7. K. Palotás and L. Szunyogh.
   Screened KKR.
   In: Multiple Scattering Theory for Spectroscopies, ed. by D. Sébilleau, K. Hatada and H. Ebert, Springer Proceedings in Physics 204 (2018) 381-386.


8. E. Simon, L. Rózsa, K. Palotás, and L. Szunyogh.
   Magnetism of a Co monolayer on Pt(111) capped by overlayers of 5d elements: a spin-model study.
   Physical Review B 97 (2018) 134405.
   arXiv:1801.09426 [cond-mat.mtrl-sci]


9. E. Simon, R. Yanes, S. Khmelevskyi, K. Palotás, L. Szunyogh, and U. Nowak.
   Magnetism and exchange-bias effect at the MnN/Fe interface.
   Physical Review B 98 (2018) 094415.


10. R. Zhachuk, J. Coutinho and K. Palotás.
    Atomic and electronic structure of the Si(331)-(12×1) surface.
    Journal of Chemical Physics 149 (2018) 204702.

2017

1. D. Dietzel, J. Brndiar, I. Štich, and A. Schirmeisen.
   Limitations of structural superlubricity: Chemical bonds versus contact size.
   ACS Nano 11 (2017) 7642-7647.


2. Yunxia Liu, K. Palotás, Xiao Yuan, Tingjun Hou, Haiping Lin, Youyong Li, and Shuit-Tong Lee.
   Atomistic origins of surface defects in CH₃NH₃PbBr₃ perovskite and their electronic structures.
   ACS Nano 11 (2017) 2060-2065.


3. Y. Naitoh, R. Turanský, J. Brndiar, Y. J. Li, I. Štich, and Y. Sugawara.
   Subatomic-scale force vector mapping above a Ge(001) dimer using bimodal atomic force microscopy.
   Nature Physics 13 (2017) 663–667.


4. K. Palotás, L. Rózsa, E. Simon, L. Udvardi, and L. Szunyogh.
   Spin-polarized scanning tunneling microscopy characteristics of skyrmionic spin structures exhibiting various topologies.
   Physical Review B 96 (2017) 024410.


5. L. Rózsa, K. Palotás, A. Deák, E. Simon, R. Yanes, L. Udvardi, L. Szunyogh, and U. Nowak.
   Formation and stability of metastable skyrmionic spin structures with various topologies in an ultrathin film.
   Physical Review B 95 (2017) 094423.

2016

1. C. Anzolini, R. J. Angel, M. Merlini, M. Derzsi, K. Tokár, S. Milani, M. Y. Krebs, F. E. Brenker, F. Nestola, and J. W. Harris.
   Depth of formation of CaSiO3-walstromite included in super-deep diamonds.
   Lithos 265 (2016) 138-147.


2. S. Ayissi, K. Palotás, H. Qin, L. Yang, and P. A. Charpentier.
   Nanostructural adsorption of vanadium oxide on functionalized graphene: A DFT study.
   Physical Chemistry Chemical Physics 18 (2016) 29208-29217.
   


3. Y. Kinoshita, R. Turanský, J. Brndiar, Y. Naitoh, Y. J. Li, L. Kantorovich, Y. Sugawara, and I. Štich.
   Promoting atoms into delocalized long-living magnetically modified state using atomic force microscopy.
   Nano Letters 16 (2016) 7490-7494.


4. K. Palotás, I. Bakó and L. Bugyi.
   Structural, electronic and adsorption properties of Rh(111)/Mo(110) bimetallic catalyst: A DFT study.
   Applied Surface Science 389 (2016) 1094-1103.


5. K. Palotás, G. Mándi and L. Szunyogh.
   Enhancement of the spin transfer torque efficiency in magnetic STM junctions.
   Physical Review B 94 (2016) 064434.
   arXiv:1603.01714 [cond-mat.mtrl-sci]


6. K. Palotás, L. Rózsa, E. Simon, L. Udvardi, and L. Szunyogh.
   Metastable skyrmions with various topologies in an ultrathin magnetic film. II. Characterization with scanning tunneling microscopy simulations.
   arXiv:1609.07016 [cond-mat.mtrl-sci]


7. L. Rózsa, K. Palotás, A. Deák, E. Simon, R. Yanes, L. Udvardi, L. Szunyogh, and U. Nowak.
   Metastable skyrmions with various topologies in an ultrathin magnetic film. I. Formation and stability.
   arXiv:1609.07012 [cond-mat.mtrl-sci]


8. K. Tokár, R. Derian, J. Brndiar, and I. Štich.
   Strain control of vibrational properties of few layer phosphorene.
   Journal of Applied Physics 120(2016) 194305.


9. K. Tokár, R. Derian, L. Mitas, and I. Štich.
   Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study.
   Journal of Chemical Physics 144 (2016) 064303.


10. Gy. J. Vida, E. Simon, L. Rózsa, K. Palotás, and L. Szunyogh.
    Domain-wall profiles in Co/Ir_n/Pt(111) ultrathin films: Influence of the Dzyaloshinskii-Moriya interaction.
    Physical Review B 94 (2016) 214422.
    arXiv:1611.09518 [cond-mat.mes-hall]


11. B. Walls, O. Lübben, K. Palotás, K. Fleischer, K. Walshe, and I. V. Shvets.
    Oxygen vacancy induced surface stabilization: (110) terminated magnetite.
    Physical Review B 94 (2016) 165424.
    

2015

1. Yan Jun Li, J. Brndiar, Y. Naitoh, Y. Sugawara, and I. Štich.
   Atomic force microscopy identification of Al-sites on ultrathin aluminum oxide film on NiAl(110).
   Nanotechnology 26 (2015) 505704.
   

2014

1. J. Bamidele, Y. Kinoshita, R. Turanský, S. H. Lee, Y. Naitoh, Y. J. Li, Y. Sugawara, I. Štich, and L. Kantorovich.
   Image formation and contrast inversion in noncontact atomic force microscopy imaging of oxidized Cu(110) surfaces.
   Physical Review B 90 (2014) 035410.


2. J. Bamidele, S. H. Lee, Y. Kinoshita, R. Turanský, Y. Naitoh, Y. J. Li, Y. Sugawara, I. Štich, and L. Kantorovich.
   Vertical atomic manipulation with dynamic atomic-force microscopy without tip change via a multi-step mechanism.
   Nature Communications 5 (2014) 4476.


3. M. Dubecký, R. Derian, P. Jurečka, L. Mitas, P. Hobza, and M. Otyepka.
   Quantum Monte Carlo for noncovalent interactions: An efficient protocol attaining benchmark accuracy.
   Physical Chemistry Chemical Physics 16 (2014) 20915-20923.


4. L. Horváthová, R. Derian, L. Mitas, and I. Štich.
   Quantum Monte Carlo study of one-dimensional transition metal organometallic cluster systems and their suitability as spin filters.
   Physical Review B 90 (2014) 115414.
   arXiv:1403.5411 [physics.chem-ph]

2013

1. J. Bamidele, J. Brndiar, A. Gulans, L. Kantorovich, and I. Štich.
   Critical importance of van der Waals stabilization in strongly chemically bonded surfaces: Cu(110):O.
   Journal of Chemical Theory and Computation 9 (2013) 5578-5584.
   


2. M. Dubecký, P. Jurečka, R. Derian, P. Hobza, M. Otyepka, and L. Mitas.
   Quantum Monte Carlo methods describe noncovalent interactions with subchemical accuracy.
   Journal of Chemical Theory and Computation 9 (2013) 4287-4292.


3. L. Horváthová, M. Dubecký, L. Mitas, and I. Štich.
   Quantum Monte Carlo study of π-bonded transition-metal organometallics: Neutral and cationic vanadium-benzene and cobalt-benzene half-sandwiches.
   Journal of Chemical Theory and Computation 9 (2013) 390-400.


4. M. Zemanová Diešková, I. Štich, and P. Bokes.
   Rigidity of the conductance of an anchored dithioazobenzene optomechanical switch.
   Physical Review B 87 (2013) 245418.
   arXiv:1305.6706 [cond-mtrl.sci]

2012

1. J. Bamidele, Y. Kinoshita, R. Turanský, S. H. Lee, Y. Naitoh, Y. J. Li, Y. Sugawara, I. Štich, and L. Kantorovich.
   Chemical tip fingerprinting in scanning probe microscopy of an oxidized Cu(110) surface.
   Physical Review B 86 (2012) 155422.
   


2. J. Brndiar and I. Štich.
   Van der Waals interaction energies of small fragments of P, As, Sb, S, Se, and Te; comparison of complete basis set limit CCSD(T) and DFT with approximate dispersion.
   Journal of Chemical Theory and Computation 8 (2012) 2301-2309.


3. F. Dubecký and M. Dubecký.
   Comment on "Simulation of Schottky and Ohmic contacts on CdTe" [J. Appl. Phys. 109, 014509 (2011)].
   Journal of Applied Physics 111 (2012) 026102.
   


4. M. Dubecký and H. Su.
   Magnetism in thiolated gold model junctions.
   Journal of Physical Chemistry 116 (2012) 17714-17720.


5. L. Horváthová, M. Dubecký, L. Mitas, and I. Štich.
   Spin multiplicity and symmetry breaking in vanadium-benzene complexes.
   Physical Review Letters 109 (2012) 053001.


6. L. Horváthová, M. Dubecký, L. Mitas, and I. Štich.
   Quantum Monte Carlo study of π-bonded transition-metal organometallics: Neutral and cationic vanadium-benzene and cobalt-benzene half-sandwiches.
   Journal of Chemical Theory and Computation, in press.


7. B. Such, T. Glatzel, S. Kawai, E. Meyer, R. Turanský, J. Brndiar, and I. Štich.
   Interplay of the tip-sample junction stability and image contrast reversal on a Cu(111) surface revealed by the 3D force field.
   Nanotechnology 23 (2012) 045705.

2011

1. J. Brndiar, R. Turanský, and I. Štich.
   Simulation of frictional behavior of Sb nanoparticles on HOPG: Frictional duality and biduality.
   Physical Review B 84 (2011) 085449.


2. J. Brndiar, R. Turanský, D. Dietzel, A. Schirmeisen, and I. Štich.
   Understanding frictional duality and bi-duality: Sb-nanoparticles on HOPG.
   Nanotechnology 22 (2011) 085704.


3. M. Dubecký, R. Derian, L. Horváthová, M. Allan, and I. Štich.
   Disentanglement of triplet and singlet states of azobenzene: direct EELS detection and QMC modeling.
   Physical Chemistry Chemical Physics 13 (2011) 20939-20945.

2010

1. M. Dubecký, R. Derian, L. Mitáš, and I. Štich.
   Ground and excited electronic states of azobenzene: A quantum Monte Carlo study.
   Journal of Chemical Physics 133 (2010) 244301.


2. R. Turanský, M. Konôpka, N. L. Doltsinis, I. Štich, and D. Marx.
   Optical, mechanical, and opto-mechanical switching of anchored dithioazobenzene bridges.
   ChemPhysChem 11 (2010) 345-348.


3. R. Turanský, M. Konôpka, N. L. Doltsinis, I. Štich, and D. Marx.
   Switching of functionalized azobenzene suspended between gold tips by mechanochemical, photochemical, and opto-mechanical means.
   Physical Chemistry Chemical Physics 12 (2010) 13922–13932.

2009

1. P. Dieška and I. Štich.
   Nanoengineering with dynamic atomic force microscopy: Lateral interchange of adatoms on a Ge(111)-c(2×8) surface.
   Physical Review B 79 (2009) 125431.


2. M. Konôpka, R. Turanský, N. L. Doltsinis, D. Marx, and I. Štich.
   Azobenzene–metal junction as a mechanically and opto–mechanically driven switch.
   In: High Performance Computing in Science and Engineering '08, Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2008, W. E. Nagel, D. B. Kröner and M. M. Resch, eds. (Springer, Berlin-Heidelberg, 2009) 95-108.


3. M. Konôpka, R. Turanský, N. L. Doltsinis, D. Marx, and I. Štich.
   Organometallic nanojunctions probed by different chemistries: thermo-, photo-, and mechano-chemistry.
   Advances in Solid State Physics 48 (2009) 219-235.


4. M. Konôpka, R. Turanský, M. Dubecký, D. Marx, and I. Štich.
   Molecular mechanochemistry understood at the nanoscale: Thiolate interfaces and junctions with copper surfaces and clusters.
   Journal of Physical Chemistry C 113 (2009) 8878-8887.

2008

1. M. Konôpka, R. Turanský, J. Reichert, H. Fuchs, D. Marx, and I. Štich.
   Mechanochemistry and thermochemistry are different: Stress-induced strengthening of chemical bonds.
   Physical Review Letters 100 (2008) 115503.

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