Schválené projekty

Názov projektu Odbor Zodpovedný riešiteľ Pracovisko Spoluriešitelia Publications Updated date Post date
Odhad výpočtových kapacít pre veľké domény v numerickom modelovaní počasia pomocou WRF Meteorológia, Numerická matematika Peter Šišan MicroStep-MIS Lukáš Ivica none piatok, marec 5, 2021 - 14:58 utorok, január 26, 2021 - 09:11
Investigation of properties of 2D materials for electronics computational chemistry Michal Pitoňák Prírodovedecká fakulta UK Lucia Demovičová none piatok, marec 5, 2021 - 14:58 piatok, august 7, 2020 - 10:23
Crystal structure of sterically hindered symmetrical N, N donor ligand and transition metals complexes: spectral, preclinical studies and DFT studies chemistry Martin Blaško Prírodovedecká fakulta UK none štvrtok, september 2, 2021 - 12:45 štvrtok, júl 9, 2020 - 11:04
A-SPIKE teoretická biofyzika Magdaléna Majeková Ústav experimentálnej farmakológie a toxikológie SAV none streda, máj 27, 2020 - 11:58 nedeľa, máj 17, 2020 - 23:29
Foto-elektro katalýza pre selektívnu aktiváciu organických molekúl organická chémia Michal Májek Prírodovedecká fakulta UK none piatok, marec 20, 2020 - 13:50 streda, marec 18, 2020 - 11:17
GoceNumeris Aplikovaná matematika Marek Macák Stavebná fakulta STU none piatok, marec 20, 2020 - 13:51 streda, november 13, 2019 - 10:53
DFTPorositySintering thermophysics Vlastimil Boháč Fyzikálny ústav SAV - termofyzikálne parametre meraných materiálov charakterizujúcich vlastností hornín pre konkrétne použitie v praxi - model transportu trepla v poréznych štruktúrach pre zvolený typ porozity - nové poznatky pre procesy spekania (sintrovania) práškových materiálov štvrtok, október 10, 2019 - 11:57 utorok, október 8, 2019 - 15:37
Simulácia šírenia trhliny v keramickom materiáli na báze Si3N4 Teoretická a počítačová chémia Marián Gall Fakulta chemickej a potravinárskej technológie STU none štvrtok, október 10, 2019 - 11:57 streda, apríl 10, 2019 - 13:39
Riešenie kombinatorických problémov pomocou SAT-solverov Teoretická informatika Ján Mazák Fakulta matematiky, fyziky a informatiky UK none utorok, október 9, 2018 - 09:37 streda, október 3, 2018 - 11:34
Novel inorganic compounds from ab initio Solid state physics & chemistry Mariana Derzsi Materiálovotechnologická fakulta STU Matej Uhliar, Kamil Tokár, Sankari Sampath, Michaela Gašpárková, Diana Fabušová *** (1) Diana Fabušová, Mariana Derzsi, Kamil 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 , *** (2) Matej Uhliar, Kamil Tokár, Otto Kohulák, Mariana 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, *** (3) Sankari Sampath, Kamil Tokar, Mariana 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, *** (4) Kamil Tokar, Mariana Derzsi, Wojciech 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, *** (5) D. Kurzydłowski, M. Derzsi, E. Zurek and W. Grochala, Fluorides of silver under large compression, CHEM. EUR. J. 27, 5536 – 5545 (2021), *** (6) 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) , *** (7) 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), *** (8) S. Sampath, K. Tokar, M. Derzsi, Exploring novel binary copper oxides using density functional theory and evolutionary algorithms, ASC SPRING 2021Conference (Macromolecular Chemistry: The Second Century), 05- 16 April 2021 (VIRTUAL). streda, máj 5, 2021 - 16:21 pondelok, október 1, 2018 - 17:45
3D integrované modelovanie litosférických štruktúr Geofyzika Jan Vozar Geofyzikálny ústav SAV none utorok, október 9, 2018 - 09:37 sobota, júl 14, 2018 - 21:02
Referenčné výpočty vlastností, interakcií a reaktivity chemických systémov Chémia Martin Blaško Prírodovedecká fakulta UK Andrej Antušek, Lukáš Paštéka Blaško, M.; Pašteka, L. F.; Urban, M. DFT Functionals for Modeling of Polyethylene Chains Cross-Linked by Metal Atoms. DLPNO–CCSD(T) Benchmark Calculations. J. Phys. Chem. A 2021, 125 (34), 7382–7395. https://doi.org/10.1021/acs.jpca.1c04793. štvrtok, september 2, 2021 - 12:45 utorok, jún 5, 2018 - 13:23
Liekové formy (rozpad a rozpúšťanie a rozpúšťanie aktívnej látky) biofyzika, farmácia, numerická matematika Pavol Zlatoš Fakulta matematiky, fyziky a informatiky UK stefan Horkovics-Kovats none pondelok, júl 2, 2018 - 10:44 streda, apríl 25, 2018 - 16:12
Automatické sledovanie dopravy v nočných podmienkach s využitím neurónových sietí Informatika Viktor Kocur Fakulta matematiky, fyziky a informatiky UK none streda, júl 18, 2018 - 12:35 streda, apríl 11, 2018 - 13:50
Mechanisms of ryanodine receptor activation biofyzika, molekularna fyziologia Alexandra Zahra... Ústav molekulárnej fyziológie a genetiky SAV Bogdan Iaparov, Magdaléna Majeková ZAHRADNÍKOVÁ, Alexandra - MÁJEKOVÁ, Magdaléna - ŠEVČÍK, Jozef. 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, 2018, p. 42-43. ISBN 978-80-973086-7-4.(APVV-15-0302 : Cytoarchitektúra vápnikovej signalizácie srdcových myocytov vo vývoji hypertrofie myokardu. Vega č. 2/0143/17 : Diastolická funkcia ryanodínového receptora a tvorba arytmogénnych vápnikových vĺn. ITMS 26230120002 : Slovenská infraštruktúra pre vysokovýkonné počítanie – Regionálna konkurencieschopnosť a zamestnanosť. ITMS 26210120002 : Slovenská infraštruktúra pre vysokovýkonné počítanie - Konvergencia. Slovak Biophysical Symposium). štvrtok, marec 19, 2020 - 15:31 streda, február 14, 2018 - 13:27
Štúdium vplyvu lokálnych a nelokálnych interakcií na koexistenciu kvantových fáz s rôznymi parametrami usporiadania Fyzika kondenzovaných látok Pavol Farkasovsky Ústav experimentálnej fyziky SAV Košice 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) , P. Farkašovský, "Pressure induced valence and metal-insulator transitions in the Falicov-Kimball model with nonlocal hybridization", Solid State Commun. 287, 68-71 (2019) , P. Farkašovský, "Effects of geometrical frustration on ferromagnetism in the Hubbard model on the generalised Shastry-Sutherland lattice", Eur. Phys. J. B 91, 74 (2018) , P. Farkašovský, "Combined effects of local and nonlocal hybridization on formation and condensation of excitons in the extended Falicov-Kimball model", Solid State Commun. 255, 24-28 (2017) , P. Farkašovský, "Influence of Spin Ordering on Superconducting Correlations in the Spin-One-Half Falicov-Kimball Model with Hund and Hubbard Coupling", J. Supercond. Nov. Magn. 30, 581-586 (2017) , P. Farkašovský, "Formation and condensation of excitonic bound states in the generalized Falicov-Kimball model", Phys. Rev. B 95, 045101 (2017) , P. Farkašovský, "Enhancement of the d-wave pairing correlations by charge and spin ordering in the spin-one-half Falicov-Kimball model with Hund and Hubbard coupling", EPL 115, 37006 (2016) , P. Farkašovský, "The influence of the interband Coulomb interaction and the f-electron hopping on excitonic correlations in the extended Falicov-Kimball model", EPL 110, 47007 (2015) , H. Čencariková, P. Farkašovský, "Fractional magnetization plateaus in the extended Ising model on the Shastry-Sutherland lattice: Application to rare-earth metal tetraborides", Phys. Status Solidi B 252, 333-338 (2015) , P. Farkašovský, J. Jurečková, "Effects of correlated hopping on electronic ferroelectricity in the extended Falicov-Kimball model in two dimensions", Condens. Matter Phys. 18, 33704 (2015) , P. Farkašovský, H. Čenčariková, "The influence of f-electron hopping on ground states and valence transitions in the extended Falicov-Kimball model", Eur. Phys. J. B 87, 209 (2014) , P. Farkašovský, " Ferromagnetism in the one-dimensional Hubbard model with long-range electron hopping and long-range Coulomb interaction", EPL 107, 57010 (2014) streda, máj 5, 2021 - 16:42 utorok, január 16, 2018 - 11:01
Senzitizéry na báze benzotiazolu a tiazol-kondenzovaných heterocyklov pre fotovoltaické aplikácie materiálová chémia Peter Hrobárik Prírodovedecká fakulta UK none pondelok, december 11, 2017 - 11:06 streda, december 6, 2017 - 15:00
Elektronova struktura organo-metalickych komplexov a malych molekul s heteroatomani teoreticka a vypoctova chemia Vladimir Sladek Chemický ústav SAV Sergej Šesták, Maroš Bella, Tomáš Klunda, Soňa Gurská, Petr Džubák, Florian Wöls, Iain B. H. Wilson, Vladimir Sladek, Marián Hajdúch, Monika Poláková, Juraj Kóňa; N-Benzyl substitution of polyhydroxypyrrolidines - the way to selective inhibitors of Golgi α-mannosidase II, ChemMedChem 13 (2018) 373-383 (DOI: 10.1002/cmdc.201700607) , Vladimir Sladek, Hiroaki Tokiwa, Hitoshi Shimano, Yasuteru Shigeta; Protein Residue Networks from Energetic and Geometric Data: Are They Identical?, J. Chem. Theory Comput. 4 (12) (2018) 6623–6631 (DOI: 10.1021/acs.jctc.8b00733), Ryuhei Harada, Vladimir Sladek, Yasuteru Shigeta; Non-targeted Parallel Cascade Selection Molecular Dynamics Using Time-localised Prediction of Conformational Transitions in Protein Dynamics, J. Chem. Theory Comput. 15 (2019) 5144-5153 (DOI: 10.1021/acs.jctc.9b00489), Ryuhei Harada, Vladimir Sladek, Yasuteru Shigeta; 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. X (2019) x (DOI: 10.1021/acs.jcim.9b00753), Vladimir Sladek, Yuta Yamamoto, Ryuhei Harada, Mitsuo Shoji, Yasuteru Shigeta, Vladimir Sladek; pyProGA – A PyMOL plugin for protein residue network analysis, Plos ONE 16 (7) (2021) e0255167 (DOI: 10.1371/journal.pone.0255167) streda, október 13, 2021 - 09:47 pondelok, november 27, 2017 - 09:57
Vlastnosti a katalytická účinnosť chirálnych metalocénov organická chémia Radovan Šebesta Prírodovedecká fakulta UK none pondelok, december 4, 2017 - 11:07 štvrtok, november 16, 2017 - 23:07
Funkcionalizácia ílových minerálov netradičnými organickými surfaktantmi teoretická chémia Peter Škorňa Ústav anorganickej chémie SAV Daniel Moreno, Eva Scholtzová, Eleni Gianni, Sanam Bashir L. Jankovič, P. Škorňa, D. M. Rodriguez, E. Scholtzová, D. Tunega Preparation, characterization and adsorption properties of tetraalkylphosphonium organobeidellites. Applied Clay Science, 2021, vol. 204, Article number 105989 doi: 10.1016/j.clay.2021.105989 pondelok, máj 17, 2021 - 10:05 utorok, október 10, 2017 - 16:18
Advanced Superconducting Motor Experimental Demonstrator Electrical Engineering; Computational Physics Enric Pardo Elektrotechnický Ústav SAV Enric Pardo, Milan Kapolka, Anang Dadhich, Asef Ghabeli "AC loss in REBCO stator windings of superconducting motors for electric and hybrid aircrafts " E Pardo, F Grilli, T Reis, S Wolfstädter. Presented at the "European Conference on Applied Superconductivity (EUCAS 2017)", 17-21 September, Geneva, Switzerland. https://indico.cern.ch/event/659554/contributions/2714658 piatok, august 2, 2019 - 10:25 utorok, september 26, 2017 - 13:59
CON@SK.PL - Transboundary ecological connectivity – modelling landscapes and ecological flows geografia a environmentalistika Robert Pazúr Geografický ústav SAV none pondelok, november 27, 2017 - 15:59 streda, jún 21, 2017 - 14:09
Noncovalent Interactions by 1-Determinant Fixed-Node Diffusion Monte Carlo Chemical Physics Matúš Dubecký Materiálovotechnologická fakulta STU Vladimir Kolesar M. Dubecky, et al.: J. Chem. Theory Comput., 9 ,4287, 2013 , J. Granatier, M. Dubecky, et al. J. Chem. Theory Comput. 9, 1461, 2013 , F. Karlicky, P. Lazar, M. Dubecky, M. Otyepka: J. Chem. Theory Comput., 9, 3670, 2013, M. Dubecky, et al.: Phys. Chem. Chem. Phys., 16, 20915, 2014 , M. Dubecky: J. Chem. Theory Comput. 13, 3626, 2017 štvrtok, november 30, 2017 - 10:44 piatok, január 27, 2017 - 10:23
Modelovanie rýchleho chladenia komplexných kovových zliatin Chemická fyzika Ján Škoviera Fyzikálny ústav SAV none streda, január 25, 2017 - 11:46 pondelok, január 23, 2017 - 14:23
SERCA Computational biophysics Magdaléna Majeková Ústav experimentálnej farmakológie a toxikológie SAV Yoel Rodriguez RODRÍGUEZ, Yoel - MÁJEKOVÁ, Magdaléna**. Structural Changes of Sarco/Endoplasmic Reticulum Ca2+-ATPase Induced by Rutin Arachidonate: A Molecular Dynamics Study. In Biomolecules : Open Access Journal, 2020, vol. 10, no. 2, art. no. 214. ISSN 2218-273X. Dostupné na internete: <https://www.mdpi.com/2218-273X/10/2/214>(ITMS 26230120002 : Slovenská infraštruktúra pre vysokovýkonné počítanie – Regionálna konkurencieschopnosť a zamestnanosť. ITMS 26210120002 : Slovenská infraštruktúra pre vysokovýkonné počítanie - Konvergencia). Typ: ADMA pondelok, február 3, 2020 - 22:14 utorok, október 4, 2016 - 17:20
Effect of hydration on the reactivity of iodine compounds Theoretical chemistry Ivan Černušák Prírodovedecká fakulta UK Sarah Khanniche 1: A Density Functional Theory and ab Initio Investigation of the Oxidation Reaction of CO by IO Radicals By: Khanniche, Sarah; Louis, Florent; Cantrel, Laurent; et al. JOURNAL OF PHYSICAL CHEMISTRY A Volume: 120 Issue: 10 Pages: 1737-1749 , Computational study of the I2O5 + H2O = 2 HOIO2 gas-phase reaction By: Sarah Khanniche, Florent Louis, Laurent Cantrel, Ivan Cernusak Published: MAR 17 2016 662 (2016) 114–119, A theoretical study of the microhydration of iodic acid (HOIO2) By: Sarah Khanniche, Florent Louis, Laurent Cantrel, Ivan Cernusak Computational and Theoretical Chemistry 1094 (2016) 98–107, Thermochemistry of HIO2 Species and Reactivity of Iodous Acid with OH Radical: A Computational Study By: Sarah Khanniche, Florent Louis, Laurent Cantrel, Ivan Cernusak ACS Earth Space Chem. 2017, 1, 39−49, Investigation of the Reaction Mechanism and Kinetics of Iodic Acid with OH Radical Using Quantum Chemistry By: Sarah Khanniche, Florent Louis, Laurent Cantrel, Ivan Cernusak ACS Earth Space Chem. 2017, 1, 227-235 utorok, február 19, 2019 - 13:11 streda, september 14, 2016 - 15:16
Približné metódy zahrnutia disperzných interakcií v rámci DFT teoretická chémia, fyzika tuhej fázy Tomáš Bučko Prírodovedecká fakulta UK halima said, Monika Gesvandtnerova, Namrata Jaykhedkar A DFT investigation of the adsorption of iodine compounds and water in H-, Na-, Ag-, and Cu- mordenite S. Chibani, M. Chebbi, S. Lebegue, T. Bucko, M. Badawi J. Chem. Phys. 144, 244705 (2016)., C6 coefficients and dipole polarizabilities for all atoms and many ions in rows 16 of the periodic table T. Gould, T. Bucko J. Chem. Theory Comput. 12, 3603–3613 (2016)., A fractionally ionic approach to polarizability and van der Waals many-body dispersion calculations T. Gould, S. Lebegue, J. G. Angyan, T. Bucko J. Chem. Theory Comput. 12, 5920–5930 (2016)., Catalytic conversion of ethanol to 1,3-butadiene on MgO: A comprehensive mechanism elucidation using DFT calculations W. Taifan, T. Bucko, J. Baltrusaitis J. Catal., 346, 78–91 (2017)., The dependence on ammonia pretreatment of NO activation by Co(II) sites in zeolites: a DFT and ab initio molecular dynamics study E. Broclawik, K. Gora-Marek, M. Radon, T. Bucko, A. Stepniewski J. Mol. Model., 23, 160 (2017)., Dissociative iodomethane adsorption on Ag-MOR and formation of AgI clusters: an ab-initio molecular dynamics study T. Bucko, S. Chibani, J. F. Paul, L. Cantrel, M. Badawi Phys. Chem. Chem. Phys., 17, 27530 (2017). , Ab initio calculation of the migration free energy of oxygen diffusion in pure and samarium doped ceria J. Koettgen, P. C. Schmidt, T. Bucko, M. Martin Phys. Rev. B, 97, 024305 (2018)., Effect of alkaline metal cations on the ionic structure of cryolite melts: ab-initio NpT MD study T. Bucko, F. Simko J. Chem. Phys., 148, 064501 (2018)., Transition state optimization of periodic systems using delocalized internal coordinates T. Bucko, Theor. Chem. Acc., 137, 164 (2018)., On the work function of the surface Mo(001) and its temperature dependence: an ab-initio molecular dynamics study T. Bucko, M. Novotný, I. Černušák J. Phys.: Condens. Matter, 50, 505001 (2018)., Bridging molecular dynamics and correlated wave-function methods for accurate finite-temperature properties D. Rocca, A. Dixit, M. Badawi, S. Lebegue, T. Gould, T. Bucko Phys. Rev. Materials, 3, 040801(R) (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 J. Rey, A. Gomez, P. Raybaud, C. Chizallet, T. Bucko J. Catal., 373, 361 (2019)., Competition of secondary versus tertiary carbenium routes for the type B isomerization of alkenes over acid zeolites quantified by AIMD simulations J. Rey, P. Raybaud, C. Chizallet, T. Bucko ACS Catal. 9, 9813 (2019)., Computing RPA adsorption enthalpies by machine learning thermodynamic perturbation theory B. Chehaibou, M. Badawi, T. Bucko, T. Bazhirov, D. Rocca J. Chem. Theory Comput. 15, 6333–6342 (2019)., Dynamic features of transition states for β-scission reactions of alkenes over acid zeolites revealed by AIMD simulations J. Rey, Ch. Bignaud, P. Raybaud, T. Bucko, C. Chizallet Angew. Chem. Int. Ed. 59, 18938 (2020)., Ab initio calculations of free energy of activation at multiple electronic structure levels made affordable: An effective combination of perturbation theory and machine learning T. Bucko, M. Gesvandtnerova, D. Rocca J. Chem. Theory Comput. 16, 6049–6060 (2020)., Anharmonic correction to adsorption free energy from DFT-based MD using thermodynamic integration J. Amsler, Ph. Plessow, F. Studt, T. Bucko J. Chem. Theory Comput. 17, 1155–1169 (2021)., Methanol carbonylation over acid mordenite: Insights from ab initio molecular dynamics and machine learning thermodynamic perturbation theory M. Gesvandtnerova, D. Rocca, T. Bucko J. Catal. 396, 196–178 (2021). streda, máj 5, 2021 - 16:45 utorok, február 16, 2016 - 16:08
Immunogenic sites of intrinsically disordered proteins Výpočtové stredisko SAV, Odbor vysokovýkonnej výpočtovej techniky Rostislav Škrabana Neuroimunologický ústav SAV Ondrej Cehlar, Radovan Dvorsky, Stefana Njemoga none utorok, september 21, 2021 - 14:47 piatok, január 15, 2016 - 21:36
Atómová štruktúra a mechanizmus stability kvázikryštálov Fyzika materiálov Marek Mihalkovic Fyzikálny ústav SAV Eva Pospíšilová "Direct measurement of individual phonon lifetimes in the clathrate compound Ba7.81Ge40.67Au5.33" P-F Lory, ...., M. Mihalkovic, ... et al Nature Communications 8, Article number 491, 2017, "Atomic structure of a decagonal Al-Pd-Mn phase" Marek Mihalkovič, Johannes Roth, and Hans-Rainer Trebin Phys. Rev. B 96, 214103 – Published 8 December 2017 pondelok, august 26, 2019 - 16:03 piatok, január 15, 2016 - 16:10
Nové fázy a fázové prechody v kondenzovaných látkach Fyzika kondenzovaných látok Roman Martoňák Fakulta matematiky, fyziky a informatiky UK Oto Kohulák, Dušan Plašienka, Ondrej Tóth, Milan Vraník, Dominika Vlčková, Martin Konôpka, Marián Rynik, Matej Badin Creating new layered structures at high pressures: SiS2 Dušan Plašienka, Roman Martoňák & Erio Tosatti Scientific Reports | 6:37694 | DOI: 10.1038/srep37694 http://www.nature.com/articles/srep37694, New high-pressure phases of MoSe2 and MoTe2 Oto Kohulák and Roman Martoňák Phys. Rev. B 95, 054105 (2017), High-pressure phase diagram, structural transitions, and persistent nonmetallicity of BaBiO3: Theory and experiment Roman Martonak, Davide Ceresoli, Tomoko Kagayama, Yusuke Matsuda, Yuh Yamada, and Erio Tosatti PHYSICAL REVIEW MATERIALS, 1, 023601 (2017) , Ab initio molecular dynamics study of the structural and electronic transition in VO2 Dušan Plašienka, Roman Martoňák and Marcus C. Newton PHYSICAL REVIEW B 96, 054111 (2017), Synthesis and Raman spectroscopy of a layered SiS2 phase at high pressures Yu Wang, Shu-Qing Jiang, Alexander F. Goncharov, Federico A. Gorelli, Xiao-Jia Chen, Dušan Plašienka, Roman Martoňák, Erio Tosatti, and Mario Santoro THE JOURNAL OF CHEMICAL PHYSICS 148, 014503 (2018), Quantum and classical ripples in graphene Juraj Hašík, Erio Tosatti, and Roman Martoňák Phys. Rev. B 97, 140301(R) (2018), Structural evolution of amorphous polymeric nitrogen from ab initio molecular dynamics simulations and evolutionary search Dominika Melicherová, Oto Kohulák, Dušan Plašienka, and Roman Martoňák Phys. Rev. Mat. 2, 103601 (2018) , Pressure-induced amorphization and existence of molecular and polymeric amorphous forms in dense SO2 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, PNAS (2020) https://doi.org/10.1073/pnas.1917749117, High-Pressure Structural Evolution of Disordered Polymeric CS2 Jinwei Yan, Ondrej Tóth, Wan Xu, Xiao-Di Liu, Eugene Gregoryanz, Philip Dalladay-Simpson, Zeming Qi, Shiyu Xie, Federico Gorelli, Roman Martoňák, and Mario Santoro, J. Phys. Chem. Lett. 2021, 12, 7229−7235 streda, júl 28, 2021 - 09:23 piatok, január 15, 2016 - 10:59
Presné kvantovo-chemické štúdium nekovalentných interakcií kvantová chémia; počítačová chémia, chemická fyzika Michal Pitoňák Prírodovedecká fakulta UK Denisa Suchá, Daniel Labanc, Miroslav Melicherčík, Pavel Neogrády, Miroslav Medved, Lucia Demovičová, Lucia Urbaníková Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems, M. Melichercik, M. Pitonak, V. Kello, P. Hobza, M. Urban, Journal of Chemical Theory and Computation 2013, 9, 5296., Ab initio study of many-body decomposition of the interaction energy in small beryllium clusters Be_3_6, M. Sulka, M. Pitonak, I. Cernusak, M. Urban, P. Neogrady, Chem. Phys. Lett. 2013, 573, 8 streda, december 2, 2020 - 15:06 piatok, január 15, 2016 - 08:54
Chirálne zlúčeniny prechodných prvkov so zameraním na vanád: interakcia experimentu a teórie pri syntéze a charakterizácii. Chemická Fyzika Ján Šimunek Prírodovedecká fakulta UK Jozef Noga, Stanislav Keďžuch, Róbert Gyepes, Matej Veis Mária Šimuneková, Peter Schwendt, Róbert Gyepes, Ján Šimunek, Juraj Filo, Marek Bujdoš, Jozef Tatiersky: Polyhedron: 2019, 167, 62–68, Stanislav Kedžuch, Ján Šimunek, Matej Veis, and Jozef Noga: J. Chem. Theory Comput. 2020, 16, 7372−7380 štvrtok, máj 6, 2021 - 08:41 štvrtok, január 14, 2016 - 16:30
Nové kovové materiály na účinnú katalýzu chemických reakcií Fyzika materiálov, fyzikálna chémia Marián Krajčí Fyzikálny ústav SAV Vladislav Blšták M. Krajčí, J. Hafner: Semihydrogenation of Acetylene on the (010) Surface of GaPd2: Ga Enrichment Improves Selectivity Journal Physical Chemistry C (2014), 118, 12285−12301. IF = 4.772 (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 (2014) 232-248. IF = 6.921 (2014)., Hafner, M. Krajčí: Surfaces of Intermetallic Compounds: Insights from Density Functional Calculations, Accounts of Chemical Research 47 (2014) 13378-3384. IF = 24.348 (2014)., M. Krajčí, A.-P. Tsai, J. Hafner: Understanding Selectivity of Methanol Steam Reforming on the (111) Surfaces of NiZn, PdZn, and PtZn: Insights from DFT Journal of Catalysis 330 (2015) 6-18. IF = 6.921 (2014)., M. Krajčí, J. Hafner: Intermetallic Compounds as Selective Heterogenous Catalysts: Insights from DFT, ChemCatChem (2015), ChemCatChem 2016, 8, 34 – 48, DOI: 10.1002/cctc.201500733, IF = 4.556 (2014)., 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. , Marian Krajčí, Satoshi Kameoka, and An-Pang Tsai: Understanding the catalytic activity of nanoporous gold: Role of twinning in fcc lattice Journal of Chemical Physics 147, (2017) 044713. , Kazue Nishimoto, Marian Krajčí, Takayuki Sakurai, Hirone Iwamoto, Mitsuko Onoda, Chikashi Nishimura, Jeng-Ting Tsai, Sea-Fue Wang, Satoshi Kameoka, and An-Pang Tsai: Fast Oxidation of Porous Cu Induced by Nano-Twinning Inorg. Chem. 57, (2018) 2908−2916, Vijaykumar S. Marakatti, Saurav Ch. Sarma, Shreya Sarkar, M. Krajčí, Eric M Gaigneaux, and Sebastian C. Peter: Synthetically Tuned Pd-Based Intermetallic Compounds and their Structural Influence on the O2 Dissociation in Benzylamine Oxidation. ACS Appl. Mater. Interfaces 11, (2019) 37602−37616, Satoshi Kameoka, Marian Krajčí, An Pang Tsai: Highly selective semi-hydrogenation of acetylene over porous gold with twin boundary defects: Applied Catalysis A, General 569, (2019) 101–109, Vipin Kumar Singh, Marek Mihalkovic, Marian Krajčí, Shuvam Sarkar, Pampa Sadhukhan, M. Maniraj, Abhishek Rai, Katariina Pussi, Deborah L. Schlagel, Thomas A. Lograsso, Ajay Kumar Shukla, and Sudipta Roy Barman: Quasiperiodic ordering in thick Sn layer on i-Al-Pd-Mn: A possible quasicrystalline clathrate. Physical Review Research 2, 013023 (2020) štvrtok, máj 6, 2021 - 19:49 štvrtok, január 14, 2016 - 15:05
Identifikácia a charakterizácia potenciálu lokálnych efektov pomocou robustného numerického modelovania seizmického pohybu fyzika Zeme - seizmológia Jozef Kristek Geofyzikálny ústav SAV Andrej Cipciar, Svetlana Stripajová, Martin Galis Kristek, J., Moczo, P., Chaljub, E., Kristekova, M. 2017. 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, Moczo, P., Kristek, J., Bard, P.-Y., Stripajová, S., Hollander, F., Chovanová, Z., Kristeková, M., Sicilia, D., 2018. Key structural parameters affecting earthquake ground motion in 2D and 3D sedimentary structures, Bull. Earthquake Eng., doi: 10.1007/s10518-018-0345-5, Moczo, P., Gregor, D., Kristek, J., de la Puente, J., 2019. A discrete representation of material heterogeneity for the finite-difference modelling of seismic wave propagation in a poroelastic medium, Geophys. J. Int., 216, 1072-1099, doi:10.1093/gji/ggy412 utorok, január 15, 2019 - 16:39 štvrtok, január 14, 2016 - 11:10
SiNaCrys Condensed Matter Physics Ivan Stich Fyzikálny ústav SAV René Derian, Kamil Tokár, Ján Brndiar, Róbert Turanský, Krisztian Palotas New project, hence no scientific publications or results as yet. For previous publications achieved using SIVVP infrastructure, see other projects. pondelok, september 19, 2016 - 15:43 streda, január 13, 2016 - 15:53
Properties of molecules and clusters from the first principles calculations quantum chemistry Andrej Antušek Materiálovotechnologická fakulta STU Filip Holka, Martin Sulka, Matej Uhliar, Radovan Bujdák Absolute shielding scales for Al, Ga, and In and revised nuclear magnetic dipole moments of Al-27, Ga-69, Ga-71, In-113, and In-115 nuclei By: Antusek, A.; Holka, F. JOURNAL OF CHEMICAL PHYSICS Volume: 143 Issue: 7 Article Number: 074301 Published: AUG 21 2015 , Ab initio modelling of the anomeric and exo anomeric effects in 2-methoxytetrahydropyran and 2-methoxythiane corrected for intramolecular BSSE By: Sladek, Vladimir; Holka, Filip; Tvaroska, Igor PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 17 Issue: 28 Pages: 18501-18513 Published: 2015 , CCSD(T) calculations of confined systems: In-crystal polarizabilities of F-, Cl-, O-2 (-), and S-2 (-) By: Holka, F.; Urban, M.; Neogrady, P.; et al. JOURNAL OF CHEMICAL PHYSICS Volume: 141 Issue: 21 Article Number: 214303 Published: DEC 7 2014 , Indirect NMR spin–spin coupling constants in diatomic alkali halides by: Michał Jaszuński, Andrej Antušek, Taye B. Demissie, Stanislav Komorovsky, Michal Repisky, and Kenneth Ruud THE JOURNAL OF CHEMICAL PHYSICS 145, 244308 (2016), Ab initio calculations of NMR shielding of Sc 3+ , Y 3+ and La 3+ ions in the water solution and 45 Sc, 89 Y, 138 La and 139 La nuclear magnetic dipole moments by: Andrej Antušek, Martin Šulka Chemical Physics Letters 660 (2016) 127–131, NMR absolute shielding scale and nuclear magnetic dipole moment of 207 Pb by: Bożena Adrjan, Włodzimierz Makulski, Karol Jackowski, Taye B. Demissie, Kenneth Ruud, Andrej Antušek and Michał Jaszuński Phys. Chem. Chem. Phys., (2016), 18, 16483, Density functional theory modeling of C–Au chemical bond formation in gold implanted polyethylene by: Andrej Antušek, Martin Blaško, Miroslav Urban, Pavol Noga, Danilo Kisić, Miloš Nenadović, Davor Lončarević and Zlatko Rakočević Phys. Chem. Chem. Phys., (2017), 19, 28897, Nuclear magnetic dipole moment of 209Bi from NMR experiments, by: Andrej Antušek, Michal Repisky, Michał Jaszuński, Karol Jackowski, Włodzimierz Makulski, and Maria Misiak, Phys. Rev. A 98, 052509, (2018), NMR absolute shielding scales and nuclear magnetic dipole moments of transition metal nuclei by: Andrej Antušek and Michal Repisky Phys. Chem. Chem. Phys., (2020) ,22, 7065-7076 , Magnetic Moments of Short-Lived Nuclei with Part-per-Million Accuracy: Toward Novel Applications of β-Detected NMR in Physics, Chemistry, and Biology by: R. D. Harding et al. Phys. Rev. X, (2020) 10, 041061 utorok, január 5, 2021 - 14:14 streda, január 13, 2016 - 12:53
Quantum modelling of structural and electronic properties of solids condensed matter physics Roman Martoňák Fakulta matematiky, fyziky a informatiky UK Dušan Plašienka, Oto Kohulák, Juraj Hašík, Martin Konôpka none streda, júl 28, 2021 - 09:23 pondelok, január 11, 2016 - 16:00
Druhová a genetická diverzita - k lepšiemu pochopeniu evolúcie Botanika Dušan Senko Centrum biológie rastlín a biodiverzity SAV Karol Marhold, Daniel Jablonski, Jozef Vivoda Mereďa, Jr., P., Kučera, J., Marhold, K., Senko, D., Slovák, M., Svitok, M., Šingliarová, B., Hodálová, I. Ecological niche differentiation between tetra- and octoploids of Jacobaea vulgaris. Preslia 88: 113–136, 2016. pondelok, jún 19, 2017 - 15:09 pondelok, január 11, 2016 - 15:02
Modelovanie chémie cézia, kadmia, molybdénu a jódu teoretická a počítačová chémia Ivan Černušák Prírodovedecká fakulta UK Michal Novotný, Sarah Khanniche, Katarina Sulkova, Tomáš Bučko Dosiaľ sme publikovali k uvedenej téme nasledovné súvisiace články: 1: Microhydration of caesium compounds: Cs, CsOH, CsI and Cs2I2 complexes with one to three H2O molecules of nuclear safety interest Author(s): Sudolska, M (Sudolska, Maria); Cantrel, L (Cantrel, Laurent); Cernusak, I (Cernusak, Ivan) Source: JOURNAL OF MOLECULAR MODELING Volume: 20 Issue: 4 Article Number: 2218 DOI: 10.1007/s00894-014-2218-4 Published: APR 2014 , 2: Molecular structures and thermodynamic properties of monohydrated gaseous iodine compounds: Modelling for severe accident simulation Author(s): Sudolska, M (Sudolska, Maria); Cantrel, L (Cantrel, Laurent); Budzak, S (Budzak, Simon); Cernusak, I (Cernusak, Ivan) Source: JOURNAL OF NUCLEAR MATERIALS Volume: 446 Issue: 1-3 Pages: 73-80 DOI: 10.1016/j.jnucmat.2013.11.029 Published: MAR 2014 , 3: Thermochemistry of small iodine species Author(s): Sulkova, K (Sulkova, K.); Federic, J (Federic, J.); Louis, F (Louis, F.); Cantrel, L (Cantrel, L.); Demovic, L (Demovic, L.); Cernusak, I (Cernusak, I.) Source: PHYSICA SCRIPTA Volume: 88 Issue: 5 Article Number: 058304 DOI: 10.1088/0031-8949/88/05/058304 Published: NOV 2013 , 4: Ab initio study of many-body decomposition of the interaction energy in small beryllium clusters Be3-6 Author(s): Sulka, M (Sulka, Martin); Pitonak, M (Pitonak, Michal); Cernusak, I (Cernusak, Ivan); Urban, M (Urban, Miroslav); Neogrady, P (Neogrady, Pavel) Source: CHEMICAL PHYSICS LETTERS Volume: 573 Pages: 8-14 DOI: 10.1016/j.cplett.2013.04.008 Published: JUN 6 2013 , 5: Ab initio study of the stability of beryllium clusters: accurate calculations for Be2-6 Author(s): Sulka, M (Sulka, Martin); Labanc, D (Labanc, Daniel); Kovac, M (Kovac, Martin); Pitonak, M (Pitonak, Michal); Cernusak, I (Cernusak, Ivan); Neogrady, P (Neogrady, Pavel) Source: JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS Volume: 45 Issue: 8 Article Number: 085102 DOI: 10.1088/0953-4075/45/8/085102 Published: APR 28 2012 , 6: The Kinetics of the Reaction C2H5 center dot + HI -> C2H6 + I-center dot over an Extended Temperature Range (213-623 K): Experiment and Modeling By: Leplat, Nicholas; Federic, Jozef; Sulkova, Katarina; et al. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS Volume: 229 Issue: 10-12 Special Issue: SI Pages: 1475-1501 Published: 2015 , 7: Reactivity of CHI3 with OH Radicals: X-Abstraction Reaction Pathways (X = H, I), Atmospheric Chemistry, and Nuclear Safety By: Sudolska, Maria; Louis, Florent; Cernusak, Ivan JOURNAL OF PHYSICAL CHEMISTRY A Volume: 118 Issue: 40 Pages: 9512-9520 Published: OCT 9 2014 , A príspevky v zahraničných konferenciách: 1: Calculations of cesium doped molybdenum materials for nuclear fusion applications By Michal Novotny and Ivan Cernusak 4th Conference on Theory and Applications of Computational Chemistry 2016, Seattle , Caesium hydride: MS-CASPT2 potential energy curves and absorption emission spectroscopy By: Ján Škoviera, Pavel Neogrády, Florent Louis, Michal Pitoňák, and Ivan Černušák The Journal of Chemical Physics 146, 104304 (2017); doi: 10.1063/1.4978065, On the work function of the surface Mo(0 0 1) and its temperature dependence: an ab initio molecular dynamics study By: Tomáš Bučko, Michal Novotný and Ivan Černušák J. Phys.: Condens. Matter 30 (2018) 505001 (8pp), https://doi.org/10.1088/1361-648X/aaeb76, Benchmark CCSD(T) and DFT study of binding energies in Be7−12: in search of reliable DFT functional for beryllium clusters By: Daniel Labanc, Martin Šulka, Michal Pitoňák, Ivan Černušák, Miroslav Urban and Pavel Neogrády MOLECULAR PHYSICS, 2018 VOL. 116, NO. 10, 1259-1274. utorok, február 19, 2019 - 13:11 piatok, január 8, 2016 - 13:41
COMPLEX chémia Martin Breza Fakulta chemickej a potravinárskej technológie STU Breza M.: DFT studies of camptothecin aggregation in solutions Comput. Theor. Chem. 1143, 1-8 (2018) streda, október 31, 2018 - 16:31 streda, december 23, 2015 - 16:56