|
Odhad výpočtových kapacít pre veľké domény v numerickom modelovaní počasia pomocou WRF |
Meteorológia, Numerická matematika |
Peter Šišan |
MicroStep-MIS |
Lukáš Ivica |
none |
Friday, March 5, 2021 - 14:58 |
Tuesday, January 26, 2021 - 09:11 |
|
Investigation of properties of 2D materials for electronics |
computational chemistry |
Michal Pitoňák |
Prírodovedecká fakulta UK |
Lucia Demovičová |
none |
Friday, March 5, 2021 - 14:58 |
Friday, 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 |
Thursday, September 2, 2021 - 12:45 |
Thursday, July 9, 2020 - 11:04 |
|
A-SPIKE |
teoretická biofyzika |
Magdaléna Majeková |
Ústav experimentálnej farmakológie a toxikológie SAV |
|
none |
Wednesday, May 27, 2020 - 11:58 |
Sunday, May 17, 2020 - 23:29 |
|
Foto-elektro katalýza pre selektívnu aktiváciu organických molekúl |
organická chémia |
Michal Májek |
Prírodovedecká fakulta UK |
|
none |
Friday, March 20, 2020 - 13:50 |
Wednesday, March 18, 2020 - 11:17 |
|
GoceNumeris |
Aplikovaná matematika |
Marek Macák |
Stavebná fakulta STU |
|
none |
Friday, March 20, 2020 - 13:51 |
Wednesday, 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
|
Thursday, October 10, 2019 - 11:57 |
Tuesday, October 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 |
Thursday, October 10, 2019 - 11:57 |
Wednesday, April 10, 2019 - 13:39 |
|
Riešenie kombinatorických problémov pomocou SAT-solverov |
Teoretická informatika |
Ján Mazák |
Fakulta matematiky, fyziky a informatiky UK |
|
none |
Tuesday, October 9, 2018 - 09:37 |
Wednesday, October 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).
|
Wednesday, May 5, 2021 - 16:21 |
Monday, October 1, 2018 - 17:45 |
|
3D integrované modelovanie litosférických štruktúr |
Geofyzika |
Jan Vozar |
Geofyzikálny ústav SAV |
|
none |
Tuesday, October 9, 2018 - 09:37 |
Saturday, July 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. |
Thursday, September 2, 2021 - 12:45 |
Tuesday, June 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 |
Monday, July 2, 2018 - 10:44 |
Wednesday, April 25, 2018 - 16:12 |
|
Automatické sledovanie dopravy v nočných podmienkach s využitím neurónových sietí |
Informatika |
Viktor Kocur |
Fakulta matematiky, fyziky a informatiky UK |
|
none |
Wednesday, July 18, 2018 - 12:35 |
Wednesday, April 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). |
Thursday, March 19, 2020 - 15:31 |
Wednesday, February 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)
|
Wednesday, May 5, 2021 - 16:42 |
Tuesday, January 16, 2018 - 11:01 |
|
Senzitizéry na báze benzotiazolu a tiazol-kondenzovaných heterocyklov pre fotovoltaické aplikácie |
materiálová chémia |
Peter Hrobárik |
Prírodovedecká fakulta UK |
|
none |
Monday, December 11, 2017 - 11:06 |
Wednesday, 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) |
Wednesday, October 13, 2021 - 09:47 |
Monday, November 27, 2017 - 09:57 |
|
Vlastnosti a katalytická účinnosť chirálnych metalocénov |
organická chémia |
Radovan Šebesta |
Prírodovedecká fakulta UK |
|
none |
Monday, December 4, 2017 - 11:07 |
Thursday, 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
, E. Scholtzová, D. Tunega
Prediction of mechanical properties of grafted kaolinite – A DFT study.
Applied Clay Science, 2020, vol. 193, p. 105692-1-105692-7
(2019: 4.605 – IF, Q1 – JCR, 1.069 – SJR, Q1 – SJR, karentované – CCC) (2020 – current Contents).
ISSN 0169-1317.
Dostupné na: https://doi.org/10.1016/j.clay.2020.105692 Typ: ADCA
, D. Moreno-Rodriguez, L. Jankovič, E. Scholtzová, D. Tunega
Stability of Atrazine-Smectite Intercalates: Density Functional Theory and Experimental Study.
Minerals, 2021, vol. 11, iss. 6, Article number 554
doi: 10.3390/min11060554 |
Monday, January 10, 2022 - 15:18 |
Tuesday, October 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
---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------, Pardo, E., Grilli, F., Liu, Y., Wolftädler, S., and Reis, T.: AC loss modeling in superconducting coils and motors with parallel tapes as conductor, IEEE Trans. Applied Supercond. 29 (2019) 5202505.
---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------, Kapolka, M. and Pardo, E.: 3D modelling of macroscopic force-free effects in superconducting thin films and rectangular prisms, Supercond. Sci Technol. 32 (2019) 054001.
---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------, Kapolka, M., Pardo, E., Grilli, F., Baskys, A., Climente-Alarcon, V., Dadhich, A., and Glowacki, B.A.: Cross-field demagnetization of stacks of tapes: 3D modeling and measurements, Supercond. Sci Technol. 33 (2020) 044019.
---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------, Kapolka, M., Srpcic, J., Zhou, D., Ainslie, M.D., Pardo, E., and Dennis, A.R.: Demagnetization of cubic Gd-Ba-Cu-O bulk superconductor by crossed-fields: measurements and three-dimensional modeling, IEEE Trans. Applied Supercond. 28 (2018) 6801405.
---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------, Kapolka, M., Zermeno, V.M.R., Zou, S., Morande, A., Ribani, P.L., Pardo, E., and Grilli, F.: Three-dimensional modeling of the magnetization of superconducting rectangular-based bulks and tape stacks, IEEE Trans. Applied Supercond. 28 (2018) 8201206.
---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------, Pardo, E., Kapolka, M., : 3D computation of non-linear eddy currents: Variational method and superconducting cubic bulk. J. Comput. Phys. 344 (2017) 339–363.
---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------, Pardo, E., Kapolka, M., : 3D magnetization currents, magnetization loop, and saturation field in superconducting rectangular prisms. Supercond. Sci Technol. 30 (2017) 064007.
---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------, Pardo, E., : Modeling of screening currents in coated conductor magnets containing up to 40000 turns. Supercond. Sci Technol. 29 (2016) 085004.
---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------, Pardo, E., Kapolka, M., Kováč, J., Šouc, J., Grilli, F., Piqué, A., : Three-dimensional modeling and measurement of coupling AC loss in soldered tapes and striated coated conductors, (Invited paper). IEEE Trans. Applied Supercond. 26 (2016) 4700607.
---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------, Pardo, E., Šouc, J., Frolek, L., : Electromagnetic modelling of superconductors with a smooth current–voltage relation: variational principle and coils from a few turns to large magnets. Supercond. Sci Technol. 28 (2015) 044003.
--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- |
Friday, December 10, 2021 - 15:03 |
Tuesday, 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 |
Monday, November 27, 2017 - 15:59 |
Wednesday, June 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 |
Thursday, November 30, 2017 - 10:44 |
Friday, January 27, 2017 - 10:23 |
|
Modelovanie rýchleho chladenia komplexných kovových zliatin |
Chemická fyzika |
Ján Škoviera |
Fyzikálny ústav SAV |
|
none |
Wednesday, January 25, 2017 - 11:46 |
Monday, January 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 |
Monday, February 3, 2020 - 22:14 |
Tuesday, October 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 |
Wednesday, December 29, 2021 - 17:47 |
Wednesday, 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). |
Wednesday, May 5, 2021 - 16:45 |
Tuesday, February 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 |
Tuesday, September 21, 2021 - 14:47 |
Friday, January 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 |
Monday, August 26, 2019 - 16:03 |
Friday, January 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
, Pressure-induced structural transformation of clathrate Ge136 via ultrafast recrystallization of an amorphous intermediate
Marián Ryník, Stefano Leoni, and Roman Martoňák, PHYSICAL REVIEW B 105, 134107 (2022) |
Friday, April 22, 2022 - 16:42 |
Friday, January 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 |
Wednesday, December 2, 2020 - 15:06 |
Friday, January 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 |
Thursday, May 6, 2021 - 08:41 |
Thursday, January 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) |
Thursday, May 6, 2021 - 19:49 |
Thursday, January 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 |
Tuesday, January 15, 2019 - 16:39 |
Thursday, January 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. |
Monday, September 19, 2016 - 15:43 |
Wednesday, January 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 |
Tuesday, January 5, 2021 - 14:14 |
Wednesday, January 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 |
Friday, April 22, 2022 - 16:42 |
Monday, January 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. |
Monday, June 19, 2017 - 15:09 |
Monday, January 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.
, Ab initio molecular dynamics investigation of Cs adsorption on Mo(0 0 1): Beyond a single monolayer coverage
By: Halima Said, Michal Novotný, Ivan Cernusak, Tomas Bucko
Applied Surface Science, 2021, vol 559, art. number149822., Theoretical Study of the Monohydration of Mercury Compounds of Atmospheric Interest
By: Sonia Taamalli, Michal Pitoňák, Theodore S. Dibble, Ivan Černušák, and Florent Louis
J. Phys. Chem. A 2021, 125, 5819−5828., Relativistic calculations of AuSi+ and AuSi−
By: Maria Barysz, Ivan Černušák, Vladimir Kellö
Int J Quantum Chem. 2019; vol. 119, art. number e25951. |
Wednesday, December 29, 2021 - 17:47 |
Friday, January 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)
|
Wednesday, October 31, 2018 - 16:31 |
Wednesday, December 23, 2015 - 16:56 |
