Centrum spoločných činností SLOVENSKEJ AKADÉMIE VIED

Výstupy z projektov

Zoznam vedeckých článkov a publikácii, ktoré vznikli vďaka účasti Výpočtového strediska SAV na projekte SIVVP a uvádzajú ho v poďakovaniach.

P. Farkašovský; "Magnetic field and pressure induced valence and metal-insulator transitions in the spin-one-half Falicov-Kimball model", Eur. Phys. J. B 94, 61 (2021)
P. Farkašovský; "Enhancement of superconducting correlations by spin ordering in the spin-one-half Falicov-Kimball model with Hund and Hubbard coupling: Quantum Monte-Carlo study", Eur. Phys. J. B 93, 217 (2020)
P. Farkašovský; L. Regeciová, "Formation of Magnetization Plateaus in Rare Earth Tetraborides: Exact Diagonalization and Quantum Monte Carlo Studies", J. Supercond. Nov. Magn. 33, 3463-3467(2020)
L. Regeciová, P. Farkašovský; "Formation of magnetization plateaus in the 3D Ising model with the long-range RKKY interaction: application to rare-earth tetraborides", Eur. Phys. J. B 93, 110 (2020)
L. Regeciová, P. Farkašovský; "Influence of the Long-Range RKKY Interaction on a Formation of Magnetization Plateaus in the Generalised Ising Model on the Shastry-Sutherland Lattice", Acta Phys. Pol. A 137, 625-627 (2020)
Mat. Orendáč, P. Farkašovský, L. Regeciová, K. Flachbart, S. Gabáni, E. Gažo, G. Pristáš, A. Dukhnenko, N. Shitsevalova, K. Siemensmeyer; "Microscopic Description of Rotating Magnetocaloric Effect in Frustrated Antiferromagnetic System TmB4", Acta Phys. Pol. A 137, 764-766 (2020)
P. Farkašovský, L. Regeciová; "Influence of Interplane Interactions on Formation of Magnetization Plateaus in Generalized 3D Ising Models with Magnetically Coupled Shastry-Sutherland Layers", J. Supercond. Nov. Magn. 33, 2219-2225 (2020)
P. Farkašovský; "DMRG study of exciton condensation in the extended Falicov-Kimball model", Condens. Matter Phys. 23, 43709 (2020)
L. Regeciová, P. Farkašovský; "Magnetic phase diagram of the Ising model with the long-range RKKY interaction", Eur. Phys. J. B 92, 184 (2019)
P. Farkašovský; "The influence of nonlocal interactions on valence transitions and formation of excitonic bound states in the generalized Falicov-Kimball model", Eur. Phys. J. B 92, 141 (2019)
P. Farkašovský; "The Influence of Long-Range Hopping on Ferromagnetism in the Hubbard Model on the Generalized Shastry-Sutherland Lattice", J. Supercond. Nov. Magn. 32, 1007-1011 (2019)
P. Farkašovský, L. Regeciová; " Magnetization plateaus and phase diagrams of the extended Ising model on the Shastry-Sutherland lattice: effects of long-range interactions", Eur. Phys. J. B 92, 33 (2019)
J. Rey, Ch. Bignaud, P. Raybaud, T. Bucko, C. Chizallet Angew; Dynamic features of transition states for ß-scission reactions of alkenes over acid zeolites revealed by AIMD simulations; Chem. Int. Ed. 59, 18938 (2020).
T. Bucko, M. Gesvandtnerova, D. Rocca; Ab initio calculations of free energy of activation at multiple electronic structure levels made affordable: An effective combination of perturbation theory and machine learning; J. Chem. Theory Comput. 16, 6049-6060 (2020).
J. Amsler, Ph. Plessow, F. Studt, T. Bucko; Anharmonic correction to adsorption free energy from DFT-based MD using thermodynamic integration; J. Chem. Theory Comput. 17, 1155-1169 (2021).
M. Gesvandtnerova, D. Rocca, T. Bucko J. Catal; Methanol carbonylation over acid mordenite: Insights from ab initio molecular dynamics and machine learning thermodynamic perturbation theory; 396, 196-178 (2021).
M. Šimuneková, P. Schwendt, R. Gyepes, J. Šimunek, J. Filo, M. Bujdoš, J. Tatiersky; Bimetallic copper-vanadium mandelato complexes with bpy and phen as ancillary ligands. 51V NMR spectra of vanadates in DMSO; https://doi.org/10.1016/j.poly.2019.04.012; Polyhedron 167, 62-68 (2019)
S. Kedžuch, J. Šimunek, M. Veis, J. Noga; Doubly Occupied Pair Coupled Cluster F12 Approach; Publication Date: August 31, 2020; https://doi.org/10.1021/acs.jctc.0c00659; J. Chem. Theory Comput, 16, 12, 7372-7380 (2020)
V. K. Singh, M. Mihalkovic, M. Krajčí, S. Sarkar, P. Sadhukhan, M. Maniraj, Abhishek Rai, K. Pussi, D. L. Schlagel, T. A. Lograsso, A. K. Shukla, S. R. Barman; Quasiperiodic ordering in thick Sn layer on i-Al-Pd-Mn: A possible quasicrystalline clathrate. Physical Review Research 2, 013023 (2020)
S. Kameoka, M. Krajčí, A. P. Tsai; Highly selective semi-hydrogenation of acetylene over porous gold with twin boundary defects; https://doi.org/10.1016/j.apcata.2018.10.027; Applied Catalysis A, General 569, 101-109 (2019)
R. D. Harding, S. Pallada, J. Croese, A. A. Antušek, M. Baranowski, M. L. Bissell, L. Cerato, Dziubinska-Kühn, W. Gins, F. P. Gustafsson, A. Javaji, R. B. Jolivet, A. Kanellakopoulos, B. Karg, M. Kempka V. Kocman, M. Kozak, K. Kulesz, M. Madurga Flores, G. Neyens, R. Pietrzyk J. Plavec, M. Pomorski, A. Skrzypczak, P. Wagenknecht, F. Wienholtz, J. Wolak Z. Xu, D. Zakoucky, M. Kowalska; Magnetic moments of short-lived nuclei with part-per-million accuracy: Towards novel applications of ß-detected NMR in physics, chemistry and biology; DOI: 10.1103/PhysRevX.10.041061; Phys. Rev. X 10, 041061 (2020)
A. Antušek, M. Repisky; NMR absolute shielding scales and nuclear magnetic dipole moments of transition metal nuclei; Phys. Chem. Chem. Phys., 22, 7065-7076 (2020)
D. Fabušová, M. Derzsi, K. Tokár, Design of atomistic models of little-known palladium oxide PdO2, Published: 06 November 2020 by MDPI in The 2nd International Online Conference on Crystals session Crystalline Materials DOI:10.3390/IOCC_2020-07330 ONLINE ORAL PRESENTATION (Fabušová): https://sciforum.net/paper/view/conference/7330
M. Uhliar, K. Tokár, O. Kohulák, M. Derzsi, Exploring crystal chemistry of binary silver chlorides with evolutionary algorithms and density functional theory, Published: 06 November 2020 by MDPI in The 2nd International Online Conference on Crystals session Crystalline Materials DOI:10.3390/IOCC_2020-07332 ONLINE ORAL PRESENTATION (Uhliar): https://sciforum.net/paper/view/conference/7332
S. Sampath, K. Tokár, M. Derzsi, Mapping of novel binary copper oxides with density functional theory modelling, Published: 10 November 2020 by MDPI in The 2nd International Online Conference on Crystals session Crystalline Materials DOI:10.3390/IOCC_2020-07722 ONLINE ORAL PRESENTATION (Sampath): https://sciforum.net/paper/view/conference/7722
K. Tokár, M. Derzsi and W. Grochala, Thermodynamic stability, phonon anharmonicity and electronic response of antiferromagnetic and charge-transfer polymorphs of AgF2 from ab-initio, Published: 06 November 2020 by MDPI in The 2nd International Online Conference on Crystals session Crystalline Materials doi:10.3390/IOCC_2020-07329 ONLINE ORAL PRESENTATION (Tokar): https://sciforum.net/paper/view/conference/7329
D. Kurzydłowski, M. Derzsi, E. Zurek and W. Grochala, Fluorides of silver under large compression, CHEM. EUR. J. 27, 5536-5545 (2021)
K. Tokár, M. Derzsi and W. Grochala, Computational study of antiferromagnetic and mixed-valent diamagnetic phase of AgF2: crystal, electronic and phonon structure and p-T phase diagram, COMPUTATIONAL MATERIALS SCIENCE 188, 110250 (2021)
M. Derzsi, A. Grzelak, P. Kondratiuk, K. Tokár and W. Grochala, Quest for Compounds at the Verge of Charge Transfer Instabilities: The Case of Silver(II) Chloride, CRYSTALS, 9(8), 423 (2019)
S. Sampath, K. Tokar, M. Derzsi, Exploring novel binary copper oxides using density functional theory and evolutionary algorithms, ASC SPRING 2021, Conference (Macromolecular Chemistry: The Second Century), 05- 16 April 2021 (VIRTUAL).
Breza, M. (2018). DFT studies of camptothecin aggregation in solutions. Computational and Theoretical Chemistry. doi:10.1016/j.comptc.2018.09.008 P. Farkasovsky, Effects of geometrical frustration on ferromagnetism in the Hubbard model on the generalised Shastry-Sutherland lattice, EUROPEAN PHYSICAL JOURNAL B, Volume: 91, Issue: 5, Article Number: 74, (2018)
Labanc, D., Šulka, M., Pitoňák, M., Černušák, I., Urban, M., & Neogrády, P. (2018). Benchmark CCSD(T) and DFT study of binding energies in Be7 - 12: in search of reliable DFT functional for beryllium clusters. Molecular Physics, 116(10), 1259–1274. doi:10.1080/00268976.2017.1420259
Moczo, P., Gregor, D., Kristek, J., & Puente, J. de la. (2018). A discrete representation of material heterogeneity for the finite-difference modelling of seismic wave propagation in a poroelastic medium. Geophysical Journal International. doi:10.1093/gji/ggy412
Huichao Zhang, Ondrej Tóth, Xiao-Di Liu, Roberto Bini, Eugene Gregoryanz, Philip Dalladay-Simpson, Simone De Panfilis, Mario Santoro, Federico Aiace Gorelli, and Roman Martoňák, (2020), Pressure-induced amorphization and existence of molecular and polymeric amorphous forms in dense SO2, PNAS https://doi.org/10.1073/pnas.1917749117
Dominika Melicherová, Oto Kohulák, Dušan Plašienka, and Roman Martoňák, (2018) Structural evolution of amorphous polymeric nitrogen from ab initio molecular dynamics simulations and evolutionary search, Phys. Rev. Mat. 2, 103601
Wang, Y., Jiang, S.-Q., Goncharov, A. F., Gorelli, F. A., Chen, X.-J., Plašienka, D., … Santoro, M. (2018). Synthesis and Raman spectroscopy of a layered SiS2 phase at high pressures. The Journal of Chemical Physics, 148(1), 014503. doi:10.1063/1.5011333
Chehaibou, B., Badawi, M., Bucko, T., Bazhirov, T., & Rocca, D. (2019). Computing RPA adsorption enthalpies by machine learning thermodynamic perturbation theory. Journal of Chemical Theory and Computation. doi:10.1021/acs.jctc.9b00782
Rey, J., Raybaud, P., Chizallet, C., & Bučko, T. (2019). Competition of Secondary versus Tertiary Carbenium Routes for the Type B Isomerization of Alkenes over Acid Zeolites Quantified by Ab Initio Molecular Dynamics Simulations. ACS Catalysis, 9813–9828. doi:10.1021/acscatal.9b02856
J. Rey, A. Gomez, P. Raybaud, C. Chizallet, T. Bucko J. Catal., (2019)., On the origin of the difference between type A and type B skeletal isomerization of alkenes catalyzed by zeolites: the crucial input of ab initio molecular dynamics ., 373, 361
D. Rocca, A. Dixit, M. Badawi, S. Lebegue, T. Gould, T. Bucko, (2019)., Bridging molecular dynamics and correlated wave-function methods for accurate finite-temperature properties, Phys. Rev. Materials, 3, 040801(R) .,
Bučko, T. (2018). Transition state optimization of periodic systems using delocalized internal coordinates. Theoretical Chemistry Accounts, 137(12). doi:10.1007/s00214-018-2367-0
Rodríguez, Y., & Májeková, M. (2020). Structural Changes of Sarco/Endoplasmic Reticulum Ca2+-ATPase Induced by Rutin Arachidonate: A Molecular Dynamics Study. Biomolecules, 10(2), 214. doi:10.3390/biom10020214
Ryuhei Harada, Vladimir Sladek, Yasuteru Shigeta; (2019) Non-targeted Parallel Cascade Selection Molecular Dynamics based on a Non-Redundant Selection Rule for Initial Structures Enhances Conformational Sampling of Proteins, J. Chem. Inf. Model. (DOI: 10.1021/acs.jcim.9b00753)
ZAHRADNÍKOVÁ, Alexandra - MÁJEKOVÁ, Magdaléna - ŠEVČÍK, Jozef., (2018), The effect of central helix mutations on the stability of the N-terminal region of the cardiac ryanodine receptor. In 8th Slovak Biophysical Symposium : Book of Contributions. - Košice, Slovakia : Slovak Biophysical Society : COPYVAIT, p. 42-43. ISBN 978-80-973086-7-4
T. Bucko, M. Novotny, I. Cernusak, On the work function of the surface Mo(001) and its temperature dependence: an ab initio molecular dynamics study, JOURNAL OF PHYSICS-CONDENSED MATTER, Volume: 30, Issue: 50, Article Number: 505001, Published: DEC 19, (2018)
P. Farkasovsky, Effects of geometrical frustration on ferromagnetism in the Hubbard model on the generalised Shastry-Sutherland lattice, EUROPEAN PHYSICAL JOURNAL B, Volume: 91, Issue: 5, Article Number: 74, (2018)
P. Farkasovsky, Pressure induced valence and metal-insulator transitions in the Falicov-Kimball model with nonlocal hybridization, SOLID STATE COMMUNICATIONS, Volume: 287, Pages: 68-71, (2019)
A. Antušek, M. Repisky, M. Jaszuński, K. Jackowski, W. Makulski, M. Misiak, "Nuclear magnetic dipole moment of 209Bi from NMR experiments", Phys. Rev. A 98, 052509, (2018)
P. Moczo, J. Kristek, P. -Y. Bard, S. Stripajová, F. Hollander, Z. Chovanová, M. Kristeková, D. Sicilia, Key structural parameters affecting earthquake ground motion in 2D and 3D sedimentary structures, Bull. Earthquake Eng., doi: 10.1007/s10518-018-0345-5 (2018)
S. Šesták, M. Bella, T. Klunda, S. Gurská, P. Džubák, F. Wöls, I. B. H. Wilson, V., M. Hajdúch, M. Poláková, J. Kóňa, "N-Benzyl substitution of polyhydroxypyrrolidines - the way to selective inhibitors of Golgi ?-mannosidase II", ChemMedChem 13, 373-383, DOI: 10.1002/cmdc.201700607 (2018)
V. Sladek, H. Tokiwa, H. Shimano, Y. Shigeta, "Protein Residue Networks from Energetic and Geometric Data: Are They Identical?", J. Chem. Theory Comput. 4 (12), 6623–6631, DOI: 10.1021/acs.jctc.8b00733, (2018)
J. Hašík, E. Tosatti, R. Martoňák, "Quantum and classical ripples in graphene", Phys. Rev. B 97, 140301(R) (2018)
S. Šesták, M. Bella, T. Klunda, S. Gurská, P. Džubák, F. Wöls, I. B. H. Wilson, V. Sladek, M. Hajdúch, M. Poláková, J. Kóňa, "N-Benzyl substitution: of polyhydroxypyrrolidines - the way to selective inhibitors of Golgi ?-mannosidase II", ChemMedChem 13, 373-383, DOI: 10.1002/cmdc.201700607, (2018)
J. Koettgen, P. C. Schmidt, T. Bucko, M. Martin, "Ab initio calculation of the migration free energy of oxygen diffusion in pure and samarium doped ceria", Phys. Rev. B, 97, 024305 (2018)
T. Bucko, F. Simko, "Effect of alkaline metal cations on the ionic structure of cryolite melts: ab-initio NpT MD study", J. Chem. Phys., 148, 064501 (2018)
A. Antušek, M. Blaško, M. Urban, P. Noga, D. Kisić, M. Nenadović, D. Lončarević, Z. Rakočević, "Density functional theory modeling of C–Au chemical bond formation in gold implanted polyethylene Phys. Chem. Chem. Phys., 19, 28897, (2017)
J. Kristek, P. Moczo, E. Chaljub, M. Kristekova, "An orthorhombic representation of a heterogeneous medium for the finite-difference modelling of seismic wave propagation", Geophys. J. Int., 208, 1250–1264, doi: 10.1093/gji/ggw456, (2017)
M. Melichercik, M. Pitonak, V. Kello, P. Hobza, M. Urban, "Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems", Journal of Chemical Theory and Computation, 9, 5296, (2013)
O. Kohulák, R. Martoňák, "New high-pressure phases of MoSe2 and MoTe2", Phys. Rev. B 95, 054105, (2017)
R. Martonak, D. Ceresoli, T. Kagayama, Y. Matsuda, Y. Yamada, E. Tosatti , "High-pressure phase diagram, structural transitions, and persistent nonmetallicity of BaBiO3: Theory and experiment", PHYSICAL REVIEW MATERIALS, 1, 023601, (2017)
D. Plašienka, R. Martonˇák, M. C. Newton , "Ab initio molecular dynamics study of the structural and electronic transition in VO2", PHYSICAL REVIEW B 96, 054111, (2017)
P-F Lory, ... M. Mihalkovic, ..., et al , "Direct measurement of individual phonon lifetimes in the clathrate compound Ba7.81Ge40.67Au5.33" Nature Communications 8, Article number 491, (2017)
E. Broclawik, K. Gora-Marek, M. Radon, T. Bucko, A. Stepniewski, "The dependence on ammonia pretreatment of NO activation by Co(II) sites in zeolites: a DFT and ab initio molecular dynamics study", J. Mol. Model., 23, 160, (2017)
T. Bucko, S. Chibani, J. F. Paul, L. Cantrel, M. Badawi, "Dissociative iodomethane adsorption on Ag-MOR and formation of AgI clusters: an ab-initio molecular dynamics study" Phys. Chem. Chem. Phys., 17, 27530, (2017)
S. Khanniche, F. Louis, L. Cantrel, I. Cernusak, "Thermochemistry of HIO2 Species and Reactivity of Iodous Acid with OH Radical: A Computational Study" ACS Earth Space Chem., 1, 39-49, (2017)
S. Khanniche, F. Louis, L. Cantrel, I. Cernusak, "A theoretical study of the microhydration of iodic acid (HOIO2)", Computational and Theoretical Chemistry 1094, 98–107, (2016)
S. Khanniche, F. Louis, L. Cantrel, I. Cernusak, "Computational study of the I2O5 + H2O = 2 HOIO2 gas-phase reaction", Published: MAR 17 2016 662, 114–119, (2016)
S. Khanniche, F. Louis, L. Cantrel, I. Cernusak, "A Density Functional Theory and ab Initio Investigation of the Oxidation Reaction of CO by IO Radicals" JOURNAL OF PHYSICAL CHEMISTRY A 120(10), 1737-1749, (2016)
E. Pardo, F. Grilli, T. Reis, S. Wolfstädter, "AC loss in REBCO stator windings of superconducting motors for electric and hybrid aircrafts", European Conference on Applied Superconductivity (EUCAS 2017), 17-21 September, Geneva, Switzerland, https://indico.cern.ch/event/659554/contributions/2714658, (2017)
M. Krajčí, J. Hafner, "Intermetallic Compounds as Selective Heterogenous Catalysts: Insights from DFT", ChemCatChem 8(1), DOI: 10.1002/cctc.201500733, December (2015)
M. Krajčí, S. Kameoka, A.-P. Tsai, "Twinning in fcc lattice creates low-coordinated catalytically active sites in porous gold", Journal of Chemical Physics 145, 084703, (2016)
M. Hricovíni, "Solution Structure of Heparin Pentasaccharide: NMR and DFT Analysis", J. Phys. Chem. B, 119 (38), pp 12397–12409, DOI: 10.1021/acs.jpcb.5b07046, September 4, (2015)
M. Hricovíni, M. Hricovíni, "Photochemically-induced anti-syn isomerization of quinazolinone-derived Schiff's bases: EPR, NMR and DFT analysis", http://dx.doi.org/10.1016/j.tet.2016.12.011, Tetrahedron, 73, 252-261, (2017)
D. Plašienka, R. Martoňák, E. Tosatti, "Creating new layered structures at high pressures: SiS2", Scientific Reports, 6:37694, DOI: 10.1038/srep37694, http://www.nature.com/articles/srep37694
M. Jaszuński, A. Antušek, T.-B. Demissie, S. Komorovsky, M. Repisky, K. Ruud,, "Indirect NMR spin–spin coupling constants in diatomic alkali halides", J. Chem. Phys. 145, 244308, doi: 10.1063/1.4972892, (2016)
A. Antušek, M. Šulka, "Ab initio calculations of NMR shielding of Sc3+, Y3+ and La3+ ions in the water solution and 45Sc, 89Y, 138La and 139La nuclear magnetic dipole moments", Chemical Physics Letters 660, August, (2016)
B. Adrjan, W. Makulski, K. Jackowski, T.-B. Demissie, K. Ruud, A. Antušek and M. Jaszuński, "NMR absolute shielding scale and nuclear magnetic dipole moment of 207Pb", Phys. Chem. Chem. Phys., 18, 16483, (2016)
A. Antušek, F. Holka, "Absolute shielding scales for Al, Ga, and In and revised nuclear magnetic dipole moments of 27Al, 69Ga, 71Ga, 113In, and 115In nuclei", The Journal of Chemical Physics 143, 074301; doi: 10.1063/1.4928592, (2015)
F. Holka, M. Urban, P. Neogrady, "CCSD(T) calculations of confined systems: In-crystal polarizabilities of F-, Cl-, O-2 (-), and S-2 (-)", JOURNAL OF CHEMICAL PHYSICS Volume: 141 Issue: 21 Article Number: 214303, Published: DEC 7, (2014)
I.-A.-M. Ibrahim, Z. Lenčéš, L. Benco, P. Šajgalík, "Lanthanide-doped LaSi3N5 based phosphors: Ab initio study of electronic structures, band gaps, and energy level locations", Journal of Luminescence 172, 83–91, (2016)
T. Gould, T. Bucko, "C6 coefficients and dipole polarizabilities for all atoms and many ions in rows 16 of the periodic table", J. Chem. Theory Comput. 12, 3603–3613 (2016)
S. Chibani, M. Chebbi, S. Lebegue, T. Bucko, M. Badawi, "A DFT investigation of the adsorption of iodine compounds and water in H-, Na-, Ag-, and Cu- mordenite", J. Chem. Phys. 144, 244705 (2016)
T. Gould, S. Lebegue, J. G. Angyan, T. Bucko, "A fractionally ionic approach to polarizability and van der Waals many-body dispersion calculations", J. Chem. Theory Comput. 12, 5920–5930 (2016)
W. Taifan, T. Bucko, J. Baltrusaitis, J. Catal, "Catalytic conversion of ethanol to 1,3-butadiene on MgO: A comprehensive mechanism elucidation using DFT calculations", 346, 78–91 (2017)
P. Lazar, T. Bucko, J. Hafner, "Negative thermal expansion of ScF3: Insights from density-functional molecular dynamics in the isothermal-isobaric ensemble", J. Phys. Chem. Lett. 6, 3098 (2015)
T. Bucko, S. Lebegue, T. Gould, J.-G. Angyan, "Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation", J. Phys.: Condens. Matter 28, 045201 (2016)
T.Bucko, J.Hafner, "The role of spatial constraints and entropy in the adsorption and transformation of hydrocarbons catalyzed by zeolites", J. Catal., Volume 329, September, Pages 32–48, (2015)
J. Baltrusaitis, T. Bucko, W. Michaels, M. Makkee, G. Mul, "Catalytic methyl mercaptan coupling to ethylene in chabazite: DFT study of the first C-C bond formation", Appl. Catal. B 187, 195--203 (2016)
T. Bucko, F. Simko, "On the structure of crystalline and molten cryolite: Insights from the ab-initio molecular dynamics in NpT ensemble", J. Chem. Phys. 144, 064502 (2016)
P. Mereďa Jr., J. Kučera, K. Marhold, D. Senko, M. Slovák, M. Svitok, B. Šingliarová, I. Hodálová, "Ecological niche differentiation between tetra- and octoploids of Jacobaea vulgaris", Preslia 88: 113–136, (2016)
G. Orešková, L. Krivosudský, J. Šimunek, J. Noga, "Structural and spectral properties of tartrato complexes of vanadium(V) from quantum chemical calculations", Theoretical Chemistry Accounts 134:116, DOI: 10.1007/s00214-015-1719-2 (2015)
M. Krajčí, A. P. Tsai, J. Hafner, "Understanding the selectivity of methanol steam reforming on the (111) surfaces of NiZn, PdZn and PtZn: Insights from DFT", Journal of Catalysis, 330, 6-18, (2015)
J. Zozomová-Lihová, I. Malánová-Krásná, P. Vít, T. Urfus, D. Senko, M. Svitok, M. Kempa, K. Marhold, "Cytotype distribution patterns, ecological diff erentiation, and genetic structure in a diploid–tetraploid contact zone of Cardamine amara", In American Journal of Botany, vol. 102, no. 8, p. 1380-1395. (2.603 - IF2014). ISSN 0002-9122, (2015)
L. Debbichi, O. Eriksson, S. Lebe`gue,"Two-Dimensional Indium Selenides Compounds: An Ab Initio Study", J. Phys. Chem. Lett. 6, 3098, (2015)
S. Appalakondaiah, G. Vaitheeswaran, S. Lebe`gue,"Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids", J. Phys. Chem. A 119, 6574, (2015)
E. Maufroy, E. Chaljub, F. Hollender, J. Kristek, P. Moczo, P. Klin, E. Priolo, A. Iwaki, T. Iwata, V. Etienne, F. De Martin, N. P. Theodoulidis, M. Manakou, C. Guyonnet-Benaize, K. Pitilakis, P. -Y. Bard, "Earthquake Ground Motion in the Mygdonian Basin, Greece: The E2VP Verification and Validation of 3D Numerical Simulation up to 4 Hz", Bulletin of the Seismological Society of America, 105 (3), 1398-1418, (2015)
F. Kolář, M. Lučanová, E. Záveská, G. Fuxová, T. Mandáková, S. Španiel, D. Senko, M. Svitok, M. Kolník, Z. Gudžinkas, K. Marhoild, "Ecological segregation does not drive the intricate parapatric distribution of diploid and tetraploid cytotypes of the Arabidopsis arenosa group (Brassicaceae)", Biological Journal of the Linnean Society DOI 10.1111/bij.12479, (2015)
A. Le Bail, Ľ. Smrčok "Face-sharing octahedra in Cs3Al2F9 and Cs2AlF5", In Powder Diffraction, vol. 30, no. 2, p. 130-138. (0.636 - IF2014). ISSN 0885-7156, (2015)
M. Medveď, Š. Budzák, T. Pluta "Electric properties of the low-lying excited states of benzonitrile: geometry relaxation and solvent effects", Theoretical Chemistry Accounts 134(6): 1-14, doi: 10.1007/s00214-015-1678-7, (2015)
V. Sladek, F. Holka, I. Tvaroška "Ab initio modelling of the anomeric and exo anomeric effects in 2-methoxytetrahydropyran and 2-methoxythiane corrected for intramolecular BSSE", Phys. Chem. Chem. Phys.,DOI: 10.1039/C5CP02191J, (2015)
G. Oreškova, J. Chrappová, J. Puškelová, J. Šimunek, P. Schwendt, J. Noga, R. Gyepes "Synthesis, crystal structure, spectral characterization, and theoretical study of glycolato peroxido complexes of vanadium(V)" Struct. Chem. DOI 10.1007/s11224-015-0593-9, (2015)
L. Krivosudský, P. Schwendt, R. Gyepes, J. Šimunek "The first diperoxidovanadium complex with a monodentate amine ligand: Synthesis, characterization and crystal structure of methylbenzylammonium oxido-diperoxido-methylbenzylaminevanadate monohydrate" Inorganic Chemistry Communications (56) 105-107 (2015)
O. Kohulák, R. Martoňák, E. Tosatti "High-pressure structure, decomposition, and superconductivity of MoS2", PHYSICAL REVIEW B 91, 144113 (2015)
I. A. M. Ibrahim, Z. Lenčéš, L. Benco, P. Šajgalík "Ab initio study of the electronic structure and band gaps of Eu-doped LaSi3N5 phosphors: a role of oxygen atom", J. Eur. Ceram. Soc., doi:10.1016/j.jeurceramsoc.2015.02.028.,(2015)
I. A. M. Ibrahim, Z. Lenčéš, P. Šajgalík, L. Benco "Electronic structure and energy level schemes of RE3+:LaSi3N5 and RE2+:LaSi3N5-xOx phosphors (RE = Ce, Pr, Nd, Pm, Sm, Eu) from first principles", J. Lumin., 164, 131–137 (2015)
D. Plašienka, P. Cifra, R. Martoňák "Structural transformation between long and short-chain form of liquid sulfur from ab initio molecular dynamics", J. Chem. Phys. 142, 154502, http://dx.doi.org/10.1063/1.4917040, (2015)
L. Krivosudský, P. Schwendt, R. Gyepes, J. Šimunek "The first diperoxidovanadium complex with a monodentate amine ligand: Synthesis, characterization and crystal structure of methylbenzylammonium oxido-diperoxido-methylbenzylaminevanadate monohydrate" Inorganic Chemistry Communications (56) 105-107 (2015)
D. Plašienka, R. Martoňák, "Transformation pathways in high-pressure solid nitrogen: From molecular N2 to polymeric cg-N", the Journal of Chemical Physics 142, 094505, (2015)
P. Moczo, J. Kristek, M. Galis, "The Finite-Difference Modelling of Earthquake Motions: Waves and Ruptures", Cambridge University Press, ISBN 978 1 107 02881 4, (2014)
M. Galis, C. Pelties, J. Kristek, P. Moczo, J.-P. Ampuero, P. M. Mai, "On the Initiation of Sustained Slip-weakening Ruptures by Localized Stresses", Geophys. J. Int., 200, 888-907, (2015)
E. Chaljub, E. Maufroy, P. Moczo, J. Kristek, F. Hollender, P.-Y. Bard, E. Priolo, P. Klin, F. de Martin, Z. Zhang, W. Zhang, X. Chen, "3-D Numerical Simulations of Earthquake Ground Motion in Sedimentary Basins: Testing Accuracy Through Stringent Models", Geophysical Journal International, 201 (1), 90-111, (2015)
Z. Benková, P. Námer, P. Cifra "Stripe to slab confinement for the linearization of macromolecules in nanochannels", Soft Matter, DOI: 10.1039/C4SM02382J, (2015)
Z. Minarechová, M. Macák, R. Čunderlík, K. Mikula "High-Resolution Global Gravity Field Modelling by the Finite Volume Method", Stud. Geophys. Geod., ISSN 0039-3169, DOI: 10.1007/s11200-013-0634-z, (2014)
M. Macák, Z. Minarechová, K. Mikula "A novel scheme for solving the oblique derivative boundary-value problem", Stud. Geophys. Geod., Volume 58, Issue 4 , pp 556-570, DOI: 10.1007/s11200-013-0340-x, (2014)
L. Krivosudský, P. Schwendt, J. Šimunek, R. Gyepes, "Stereospecificity in Vanadium Schiff Base Complexes: Formation, Crystallization and Epimerization Processes" Journal of Inorganic Biochemistry, doi: 10.1016/j.jinorgbio.2015.01.011, (2015)
L. Krivosudský, P. Schwendt, J. Šimunek, R. Gyepes, "Vanadium-Controlled Crystallization of Stereoisomers of NBu4[VO2(N-Salicylidene-isoleucinato)] through Epimerization" Chem. Eur. J. 20, 8872 – 8875, (2014)
A. Čibová, P. Magdolen, A. Fülöpová, J. Kožíšek, M. Cigáň, P. Zahradník, "Push–pull molecular structures based on angular benzobisthiazolium acceptor: synthesis, photophysical properties and theoretical studies", Tetrahedron, vol. 71, iss. 2, Pages 315-323, ISSN 0040-4020, (2015)
P. Schouwink, M. B. Ley, A. Tissot, H. Hagemann, T. R. Jensen, Ľ. Smrčok, R. Černý, "Structure and properties of complex hydride perovskite materials", In Nature Communications, vol. 5, p. 5706-1-5706-10. (10.742 - IF2013), ISSN 2041-1723, (2014)
P. Schouwink, Ľ. Smrčok, R. Černý, "Role of the Li+ node in the Li-BH4 substructure of double-cation tetrahydroborates", In Acta Crystallographica Section B, vol. 70, p. 871-878. (2.095 - IF2013), ISSN 0108-7681, (2014)
P. Schouwink, M. B. Ley, T. R. Jensen, Ľ. Smrčok, R. Černý, "Borohydrides: from sheet to framework topologies", In Dalton Transactions, vol. 43, no. 21, p. 7726-7733. (4.097 - IF2013), ISSN 1477-9226, (2014)
M. Hricovíni, P. Driguez, O. Malkina, "NMR and DFT analysis of trisaccharide from heparin repeating sequence", J. Phys. Chem. B, 118, 11931-42, doi: 10.1021/jp508045n, (2014)
Z. Hricovíniová, M. Hricovíni, "An efficient synthesis of novel l-rhamnose based non-ionic surfactants under controlled microwave irradiation", Tetrahedron: Asymmetry, 25, 1008–14 (2014)
T. Bucko, S. Lebegue, J. Hafner, J. G. Angyan, "Extending the applicability of Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning", J. Chem. Phys., 141, 034114 (2014)
M. Krajčí, J. Hafner, "Semihydrogenation of Acetylene on the (010) Surface of GaPd2: Ga Enrichment Improves Selectivity", J. Phys. Chem. C, 118, 12285-12301 (2014)
J. Bamidele, Y. Kinoshita, R. Turanský, S. H. Lee, Y. Naitoh, Y. J. Li, Y. Sugawara, I. Štich, L. Kantorovich, "Image formation and contrast inversion in noncontact atomic force microscopy imaging of oxidized Cu(110) surfaces", Phys. Rev. B 90, 035410 (2014)
J. Bamidele, S.H. Lee, Y. Kinoshita, R. Turanský, Y. Naitoh, Y.J. Li, Y. Sugawara, I. Štich, L. Kantorovich, "Vertical atomic manipulation with dynamic atomic-force microscopy without tip Change via a multi-step mechanism", Nat. Commun. 5, 4476 (2014)
L. Horváthová, R. Derian, L. Mitas, I. Štich, "Quantum Monte Carlo Study study of one-dimensional transition-metal organometallic cluster systems and their suitability as spin filters", Phys. Rev. B 90, 115414 (2014)
M. Dubecky, R. Derian, P. Jurecka, L. Mitas, P. Hobza, M. Otyepka, "Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy", Phys. Chem. Chem. Phys. 16, 20915 (2014)
M. Dubecký, F. Dubecký, "The work functions of Au/Mg decorated Au(100), Mg(001), and AuMg alloy surfaces: A theoretical study", the Journal of Chemical Physics, 141, AIP Publishing LLC (2014)
M. Sulka, M. Pitonak, I. Cernusak, M. Urban, P. Neogrady, "Ab initio study of many-body decomposition of the interaction energy in small beryllium clusters Be", pg. 3-6, Chem. Phys. Lett. 573, 8-14 (2013)
D. Plašienka, R. Martoňák, "Structural evolution in high-pressure amorphous CO2 from ab initio molecular dynamics", Physical Review B 89, 134105 (2014)
M. Krajčí, J. Hafner, "Selective semi-hydrogenation of acetylene: Atomistic scenario for reactions on the polar threefold surfaces of GaPd", Journal of Catalysis, 312, 232–248 (2014)
I. A. M. Ibrahim, Z. Lenčéš, L. Benco, M. Hrabalova, P. Šajgalik, "Sm-doped LaSi3N5: synthesis, computed electronic structure, and band gaps", J. Am. Ceram. Soc., 97(8), 2546–2551 (2014)
P. Moczo, J. Kristek, M. Galis, "The Finite-Difference Modelling of Earthquake Motions: Waves and Ruptures", Cambridge University Press, ISBN 978 1 107 02881 4 (2014)
L. Hromadová, R. Martoňák, E. Tosatti, "Structure change, layer sliding, and metallization in high-pressure MoS2", PHYSICAL REVIEW B 87, 144105 (2013)
J. Bamidele, J. Brndiar, A. Gulans, L. Kantorovich, I. Štich, "Critical Importance of van der Waals Stabilization in Strongly Chemically Bonded Surfaces: Cu(110):O", J. Chem. Theor. Comput. 9, 5578 (2013)
M. Dubecky, P. Jurecka, R. Derian, P. Hobza, M. Otyepka, L. Mitas, "Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy", J. Chem. Theor. Comput. 9, 4287 (2013)
T. Bucko, S. Lebegue, J. Hafner, J. G. Angyan, "Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids", Phys. Rev. B 87, 064110 (2013)
T. Bucko, S. Lebegue, J. Hafner, J. G. Angyan, "Improved density dependent correction for the description of London dispersion forces", J. Chem. Theory Comput. 9, 4293 (2013).
M. Šimuneková, P. Schwendt, J. Chrappová, Ľ. Smrčok, R. Černý, W. van Beek, "The first transition metal iodato peroxido complex: the synthesis, vibrational spectra and crystal structure from powder diffraction data of K3[V2O2(O2)4(IO3)].H2O", In Central European Journal of Chemistry, vol. 11, no. 8, p. 1352-1359. (1.167 - IF2012). ISSN 1895-1066. (2013)
R. Černý, P. Schouwink, Y. Sadikin, K. Stare, Ľ. Smrčok, B. Richter, T. R. Jensen, "Trimetallic borohydride Li3MZn5(BH4)15 (M=Mg, Mn) containing two weakly interconnected frameworks", In Inorganic Chemistry, vol. 52, p. 9941-9947. (4.593 - IF2012). ISSN 0020-1669. (2013)
M. Oszajca, Ľ. Smrčok, W. Lasocha, "Bis(4-methylanilinium) and bis(4-iodoanilinium) pentamolybdates from laboratory X-ray powder data and total energy minimization", In Acta Crystallographica Section C.Crystal Structure Communications, vol. 69, p. 1367-1372. (0.492 - IF2012). ISSN 0108-2701. (2013)
M. Macák, K. Mikula, "Comparison between solutions of the geodetic boundary-value problem with the Neumann and the oblique boundary condition in the area of Himalaya region. Advances in Architectural, Civil and Environmental Engineering", 23rd Annual PhD student conference, Bratislava, SR, Nakladateľstvo STU, ISBN 978-80-227-4102-6,s. 45-50 (2013)
M. Ri?iková, R. Martoňák, E. Tosatti, "Pressure-induced gap closing and metallization of MoSe2 and MoTe2", DOI: 10.1103/PhysRevB.90.035108 P (2014)