VÝPOČTOVÉ STREDISKO SLOVENSKEJ AKADÉMIE VIED

ENSK
 

Odbor vysokovýkonnej výpočtovej techniky:
Výstupy z projektov

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

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, (2016) 084703
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 (2017) 252-261
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., 2016, 18, 16483
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 (2015); doi: 10.1063/1.4928592
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 (2016) 83–91
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 2015, Pages 32–48
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. Lebègue,"Two-Dimensional Indium Selenides Compounds: An Ab Initio Study", J. Phys. Chem. Lett. 6, 3098, 2015
S. Appalakondaiah, G. Vaitheeswaran, S. Lebègue,"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. Rifliková, R. Martoňák, E. Tosatti, "Pressure-induced gap closing and metallization of MoSe2 and MoTe2", DOI: 10.1103/PhysRevB.90.035108 P (2014)
 

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