Publications
2023 2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2005
2023
- S. Muráth; N. Dvorníková, D. Moreno-Rodríguez, R. Novotný M. Pospíšil, M. Urbanová,
J. Brus, F. Kovanda: ''Intercalation of atorvastatin and valsartan into Mg–Al layered double
hydroxide host using a restacking procedure'',
Applied Clay Science 231, 106717 (2023). doi.org/10.1016/j.clay.2022.106717
2022
- V. A. Yerokhin, V. Patkóš, and K. Pachucki:
''QED calculations of energy levels of heliumlike ions with 5≤Z≤30'',
Phys. Rev. A 106, 022815 (2022).
doi.org/10.1103/PhysRevA.106.022815
- V. A. Yerokhin, V. Patkóš, and K. Pachucki:
''Relativistic Bethe logarithm for triplet states of helium-like ions'',
Eur. Phys. J. D 76, 142 (2022).
doi.org/10.1140/epjd/s10053-022-00474-8
- J. Zatorski, V. Patkóš, and K. Pachucki:
''Quantum electrodynamics of two-body systems with arbitrary masses up to α6 order'',
Phys. Rev. A 106, 042804 (2022).
doi.org/10.1103/PhysRevA.106.042804
- L. D. Augustovičová and V. Špirko:
''Relating Binding Energy and Scattering Length of Cold Hybrid Ion-Atom Systems'',
Ann. Phys. 534, 2100429 (2022). doi:10.1002/andp.202100429
- T. Uhlířová, J. Zamastil, and J. Benda:
''Calculation of atomic integrals between relativistic functions by means of algebraic methods'',
Comput. Phys. Commun. 280, 108490 (2022). doi:10.1016/j.cpc.2022.108490
- M. Šimsová née Zámečníková, M. Gustafsson, and P. Soldán:
''Non-adiabatic dynamics in collisions of sodium and chlorine atoms and their ions '',
Phys. Chem. Chem. Phys. 24, 25250-25257 (2022). doi: 10.1039/D2CP03361E
- M. Šimsová-Zámečníková, P. Soldán, and M. Gustafsson:
''Formation of NaCl by radiative association in interstellar environments'',
Astron. and Astrophys. 664, A5 (2022). doi: 10.1051/0004-6361/202142965
- M. Hušák, Š. Šajbanová, J. Klimeš, and A. Jegorov:
''The potential of dispersion-corrected
density functional theory calculations for distinguishing between salts
and cocrystals'' ,
Acta Cryst. B 78, 781-788 (2022).
doi:10.1107/S2052520622008344
- P. Klein, J. Deděček, H. M. Thomas, S. R. Whittleton, J.
Klimeš, J. Brus, L. Kobera, D. L. Bryce, and S. Sklenák
''NMR Crystallography of Monovalent Cations in
Inorganic Matrices: Na+ Siting and the Local Structure of Na+ Sites in
Ferrierites'' ,
J. Phys. Chem. C 126, 10686 (2022)
doi:10.1021/acs.jpcc.2c02496
- J. Klimeš
''Molekulární krystaly v počítači''
Vesmír 101, 549 (2022).
web
- E. Gianni, D. Moreno-Rodríguez, Ľ. Jankovič, Eva Scholtzová, M. Pospíšil: ''How herbicides like atrazine and diuron interact with the spiral
halloysite structure'', Journal of Environmental Chemical Engineering 10, 108785 (2022). doi.org/10.1016/j.jece.2022.108785
- M. Pospíšil, C. V. Lazaratou, A. Mavrikos:
''MOŽNÁ VYUŽITÍ STRUKTURY VLÁKNITÝCH JÍLOVÝCH MINERÁLU PALYGORSKITU A SEPIOLITU JAKO ADSORBENTU A NOSIEU FOTOKATALYTICKÝCH MATERIÁLU'',
Informátor 71, 10-17 (2022).
Informator 71
- O. Tichý and J. V. Burda :
''Estimation of electron absorption spectra and lifetime of the two lowest singlet excited states of pyrimidine nucleobases and their derivatives."
, J. Mol. Struct. 1250, 131863 (2022).
doi:10.1016/j.molstruc.2021.131863
2021
- V. Patkóš, V. A. Yerokhin, and K. Pachucki:
''Radiative α7m QED contribution to the helium Lamb shift'',
Phys. Rev. A 103, 012803 (2021).
doi.org/10.1103/PhysRevA.103.012803
- V. A. Yerokhin, V. Patkóš, and K. Pachucki:
''Atomic structure calculations of helium with correlated exponential functions'',
Symmetry 13, 1246 (2021).
doi.org/10.3390/sym13071246
- V. Patkóš, V. A. Yerokhin, and K. Pachucki:
''Complete α7m Lamb shift of helium triplet states'',
Phys. Rev. A 103, 042809 (2021).
doi.org/10.1103/PhysRevA.103.042809
- L. D. Augustovičová and V. Špirko: ''Radial molecular property functions
of CH in its ground electronic state'', J. Quant. Spectrosc. Radiat. Transfer 272, 107809 (2021).
doi:10.1016/j.jqsrt.2021.107809
- J. McCann, J. L. Bohn, and L. D. Augustovičová: ''Magnetic moments
of lanthanide van der Waals dimers'', Phys. Rev. A 103, 042812 (2021).
doi:10.1103/PhysRevA.103.042812
- L. D. Augustovičová and V. Špirko: ''Radial molecular property functions of the A2Sigma+ state of
hydroxyl'', J. Quant. Spectrosc. Radiat. Transfer 266, 107530 (2021).
doi:10.1016/j.jqsrt.2021.107530
- L. D. Augustovičová and V. Špirko: ''Relating binding energy and scattering length of weakly bound dimers of strontium'', Ann.
Phys. 533, 2000588 (2021).
doi:10.1002/andp.202000588
- B. Mallada, A. Gallardo, M. Lamanec, B. de la Torre, V. Špirko, P. Hobza, and P. Jelinek:
''Real-space imaging of anisotropic charge of σ-hole by means of Kelvin probe force microscopy'',
Science 374, 863-867 (2021).
doi:10.1126/science.abk1479
- L. D. Augustovičová and J. Klimeš:
''Brain Workouts in Quantum Mechanics'',
MatfyzPress, 2021, ISBN : 978-80-7378-436-2.
publisher link
- M. Modrzejewski, Sirous Yourdkhani, S. Smiga, and
J. Klimeš:
''Random Phase Approximation in Many-Body
Noncovalent Systems: Methane in a Dodecahedral Water Cage'' ,
J. Chem. Theory Comput. 17, 804-817 (2021).
doi:10.1021/acs.jctc.0c00966
- V. Marakatti, J. Klimeš, P. Kasinathan, K. Sorathia, D. Tew,
and E. M. Gaigneaux:
''Insights on Hydrogen Bond assisted Solvent
Selection in Certain Acid-Base Heterogeneous Catalysis through Acceptor
and Donor Number'' ,
Catal. Sci. Technol. 11, 1345-1357 (2021).
doi:10.1039/D0CY02011G
- J. Hofierka and J. Klimeš:
''Binding energies of molecular solids from
fragment and periodic approaches'' ,
Electron. Struct. 3, 034010 (2021).
doi:10.1088/2516-1075/ac25d6
- H.-T. Chin, J. Klimeš, I-F. Hu, D.-R. Chen, H.-T. Nguyen,
T.-W. Chen, S.-W. Ma, M. Hofmann, C.-T. Liang, and Y.-P. Hsieh:
''Ferroelectric 2D ice under graphene
confinement'',
Nat. Commun. 12, 6291 (2021).
doi:10.1038/s41467-021-26589-x
- S. P. S. Fernandes, P. Kovář, M. Pšenička, A. M. S.
Silva, L. M. Salonen and B. Espina:
''Selection of covalent organic framework pore
functionalities for differential adsorption of microcystin toxin
analogues'',
ACS Applied Materials & Interfaces 13 (13),
15053–15063 (2021). doi:10.1021/acsami.0c18808
- A. Mavrikos, M. Pospíšil, E. Gianni, C. V. Lazaratou, M.
Pšenička and D. Papoulis:
''Interactions among TiO2 and palygorskite
revealed: Boost for stability of well-known photocatalyst'',
Journal of Molecular Liquids 343, 117678 (2021). doi:10.1016/j.molliq.2021.117678
- Zimmermann, T.; Šebesta, F.; Burda; J.V. :
''A new grand-canonical potential for the thermodynamic description of the reactions in solutions with constant pH. '',
Journal of Molecular Liquids 335 , 115979 (2021).
doi:10.1016/j.molliq.2021.115979
2020
- T. Uhlířová and J. Zamastil:
''Stability of the closed-shell atomic configurations with respect to variations in nuclear charge'',
Phys. Rev. A 101, 062504 (2020).
doi:10.1103/PhysRevA.101.062504
- A. Ben-Asher, D. Šimsa, T. Uhlířová, M. Šindelka, and N. Moiseyev:
''Laser Control of Resonance Tunneling via an Exceptional Point'',
Phys. Rev. Lett. 124, 253202 (2020).
doi:10.1103/PhysRevLett.124.253202
- V. A. Yerokhin, V. Patkóš, M. Puchalski, and K. Pachucki:
''QED calculation of ionization energies of 1snd states in helium'',
Phys. Rev. A 102, 012807 (2020).
doi.org/10.1103/PhysRevA.102.012807
- V. Patkóš, V. A. Yerokhin, and K. Pachucki:
''Nonradiative α7m QED effects in the Lamb shift of helium triplet states'',
Phys. Rev. A 101, 062516 (2020).
doi.org/10.1103/PhysRevA.101.062516
- D. Shapko, P. Dohnal, M. Kassayová, Á. Kálosi, S. Rednyk, Š. Roučka, R. Plašil, L. D. Augustovičová, R. Johnsen, V. Špirko, and J. Glosík:
"Dissociative recombination of N2H+ ions with electrons in the temperature range of 80–350 K" ,
J. Chem. Phys. 152, 024301 (2020). doi:10.1063/1.5128330
- L. D. Augustovičová and V. Špirko: "Zeeman molecular probe for tests of fundamental physical constants." ,
Mon. Not. R. Astron. Soc. 494, 1675 (2020). doi:10.1093/mnras/staa792
- L. D. Augustovičová and V. Špirko: "Morphing radial molecular property functions of hydroxyl." ,
J. Quant. Spectrosc. Radiat. Transfer 254, 107211 (2020). doi:10.1016/j.jqsrt.2020.107211
- L. D. Augustovičová and J. L. Bohn: ''Ultracold Collisions of the Lithium Monoxide Radical'',
Phys. Rev. A. 102, 033314 (2020). doi:10.1103/PhysRevA.102.033314
- M. Zámečníková, M. Gustafsson, G. Nyman, and P. Soldán:
''Formation of CO+ by radiative association II'',
Mon. Not. R. Astron. Soc. 492, 3794-3802 (2020). doi:10.1093/mnras/stz3641
- M. Modrzejewski, Sirous Yourdkhani, and J. Klimeš:
''Random Phase Approximation Applied to Many-Body Noncovalent Systems'' ,
J. Chem. Theory Comput. 16, 427-442 (2020).
doi:10.1021/acs.jctc.9b00979
- T. Verhagen, J. Klimeš, B. Pacáková, M. Kalbáč, and J. Vejpravová: ''Anomalous Freezing of
Low-Dimensional Water Confined in Graphene Nanowrinkles'',
ACS Nano 14, 15587-15594 (2020). doi:10.1021/acsnano.0c03161
- D. Plachá, P. Kovář, J. Vaňek, M. Mikeska, K. Škrlová, O. Dutko, L. Řeháčková, and J. Slabotínský:
''Adsorption of nerve agent simulants onto vermiculite structure: Experiments and modelling'',
J. Hazard. Mater. 382, 121001 (2020).
doi:10.1016/j.jhazmat.2019.121001
- P. Kovář, J. Škoda, M. Pospíšil, K. Melánová, J. Svoboda, L. Beneš, P. Kutálek, V. Zima, and F. Bureš:
''How N-(pyridin-4-yl)pyridin-4-amine and its methyl and nitro derivatives are arranged in the interlayer space of zirconium
sulfophenylphosphonate: a problem solved by experimental and calculation methods'',
Journal of Computer-Aided Molecular Design 34, 683-695 (2020). doi:10.1007/s10822-020-00299-w
- M. Pšenička, J. Škoda, and M. Pospíšil:
''Structural arrangement and properties of layered double hydroxide drug nanocarrier intercalated by sulindac and mefenamic acid
solved by molecular simulation methods'',
Applied Clay Science 189(3), 105560 (2020). doi:10.1016/j.clay.2020.105560
- C. V. Lazaratou, D. Panagiotaras, G. Panagopoulos, M. Pospíšil, and D. Papoulis:
''Ca treated Palygorskite and Halloysite clay minerals for Ferrous Iron (Fe+2) removal from water systems'',
Environmental Technology & Innovation 19, 100961 (2020).
doi:10.1016/j.eti.2020.100961
- J. Škoda, M. Pospíšil, and P. Kovář:
''Study of optically active 3-methoxy-N-(pyridin-4-yl)pyridin-4-amine intercalated into zirconium 4-sulfophenylphosphonate layers by molecular simulation methods'',
Materials Structure 27(2), 112-115 (2020). http://www.xray.cz/ms/bul2020-2/pospisil.pdf
- V. Romero, S. P. S. Fernandes, P. Kovář, M. Pšenička, Y. V. Kolen'ko, L. M. Salonen, and B. Espiña:
''Efficient adsorption of endocrine-disrupting pesticides from water with a reusable magnetic covalent organic framework'',
Microporous and Mesoporous Materials 307, 110523 (2020). doi:10.1016/j.micromeso.2020.110523
- S. P. S. Fernandes, A. Mellah, P. Kovář, M. P. Sárria, M. Pšenička, H. Djamila, L. M. Salonen, and B. Espiña:
''Extraction of ibuprofen from natural waters using a covalent organic framework'',
Molecules 25 (14), 3132 (2020). doi:10.3390/molecules25143132
- D. Bůžek, S. Ondrušová, J. Hynek, P. Kovář, K. Lang, J. Rohlíček, and J. Demel:
''Robust Aluminum and Iron Phosphinate Metal-Organic Frameworks for Efficient Removal of Bisphenol A'',
Inorganic Chemistry 59 (8), 5538-5545 (2020). doi:10.1021/acs.inorgchem.0c00201
- F. Šebesta, J. Šebera, V. Sychrovský, Y. Tanaka, and J. V. Burda : ''QM and QM/MM umbrella sampling MD study of the formation of Hg(II)–thymine bond: Model for evaluation of the reaction energy profiles in solutions with constant pH'',
J. Comput. Chem. 41, 1509–1520 (2020). https://doi.org/10.1002/jcc.26194
2019
- V. A. Yerokhin, K. Pachucki, and V. Patkóš:
''Theory of the Lamb Shift in Hydrogen and Light Hydrogen-Like Ions'',
Ann. Phys. (Berl.), 1800324 (2019).
doi:10.1002/andp.201800324
- A. Wienczek, K. Pachucki, M. Puchalski, V. Patkóš, and V. A. Yerokhin:
''Quantum-electrodynamic corrections to the 1s3d states of the helium atom'',
Phys. Rev. A 99, 052505 (2019).
doi:10.1103/PhysRevA.99.052505
- V. Patkóš, V. A. Yerokhin, and K. Pachucki:
''Complete quantum electrodynamic α6m correction to energy levels of light atoms'',
Phys. Rev. A 100, 042510 (2019).
doi:10.1103/PhysRevA.100.042510
- L. D. Augustovičová and J. L. Bohn: ''Ultracold collisions of polyatomic molecules: CaOH'',
New Journal of Physics 21 103022 (2019).
doi:10.1088/1367-2630/ab4720
- A. Owens and V. Špirko:
''Universal behavior of diatomic halo states and the mass sensitivity of their properties'',
J. Phys. B: At. Mol. Opt. Phys. 52, 025102 (2019). doi:10.1088/1361-6455/aaf5f9
- M. Zámečníková, P. Soldán, M. Gustafsson, and G. Nyman:
''Formation of CO+ by radiative association'',
Mon. Not. R. Astron. Soc. 489, 2954-2960 (2019). doi:10.1093/mnras/stz2354
- J. Klimeš and D. P. Tew:
''Efficient and accurate description of adsorption in zeolites'',
J. Chem. Phys. 151, 234108 (2019).
doi:10.1063/1.5123425
- S. Yourdkhani, M. Chojecki, and T. Korona:
''Substituent effects in the so-called cation...pi interaction of benzene and its boron-nitrogen doped analogues: overlooked role of sigma-skeleton'',
Phys. Chem. Chem. Phys. 21, 6453-6466 (2019). doi:10.1039/C8CP04962A
- S. Yourdkhani and M. Jablonski:
''Physical nature of silane...carbene dimers revealed by state-of-the-art ab initio calculations'',
J. Comput. Chem. 40, 2643-2652 (2019). doi:10.1002/jcc.26043
- M. Modrzejewski, G. Chalasinski, and M. M. Szczesniak:
''Assessment of Newest Meta-GGA Hybrids for Later Transition Metal Reactivity: Fractional Charge and Fractional Spin Perspective'',
J. Phys. Chem. C 123, 8047-8056 (2019). doi:10.1021/acs.jpcc.8b07394
- Kastner, A.; Poetsch, I.; Mayr, J.; Burda, J.V.; Roller, A.; Heffeter, P.; Keppler, B.K.; Kowol, Ch. R.:
''A Dogma in Doubt: Hydrolysis of Equatorial Ligands of PtIV Complexes under Physiological Conditions.'',
Angew. Chem. Int. Ed. 58, 7464 –7469 (2019). doi:10.1002/anie.201900682
- Chval, Z.; Dvořáčková,O.; Chvalová, D. Burda, J.V. :
''Square-Planar Pt(II) and Ir(I) Complexes as the Lewis Bases: Donor-Acceptor Adducts with Group 13 Trihalides and Trihydrides'',
Inorg. Chem. 58, 3616-3626 (2019). doi:10.1021/acs.inorgchem.8b02765
- J. Škoda, M. Pospíšil, P. Kovář, K. Melánová, J. Svoboda, L. Beneš, and V. Zima:
''How Intercalated Sodium, Copper, and Iron Cations Influence the Structural Arrangement of Zirconium
Sulfophenylphosphonate Layers? Theoretical and Experimental Points of View'',
J. Phys. Chem. C 123, 2488-2495 (2019).
doi:10.1021/acs.jpcc.8b08134
- E. Gianni, K. Avgoustakis,M. Pšenička, M. Pospíšil, and D. Papoulis :
''Halloysite nanotubes as carriers for irinotecan: Synthesis and characterization by experimental and molecular simulation methods'',
J. Drug Deliv. Sci. Technol. 52, 568-576 (2019).
doi:10.1016/j.jddst.2019.05.001
2018
- V. A. Yerokhin, V. Patkóš, and K. Pachucki:
''Relativistic corrections to the Bethe logarithm for the 23S and 23P states of He'',
Phys. Rev. A 98, 032503 (2018).
doi:10.1103/PhysRevA.98.032503
- K. Pachucki, V. Patkóš, and V. A. Yerokhin:
''Three-photon-exchange nuclear structure correction in hydrogenic systems'',
Phys. Rev. A 97, 062511 (2018).
doi:10.1103/PhysRevA.97.062511
- L. D. Augustovičová and J. L. Bohn: ''Manifestation of quantum chaos in Fano-Feshbach resonances'',
Phys. Rev. A. 98, 023419 (2018).
doi:10.1103/PhysRevA.98.023419
- L. D. Augustovičová and J. L. Bohn: ''NO evaporative cooling in the 2Pi3/2 state'',
Phys. Rev. A. 97, 062703 (2018).
doi:10.1103/PhysRevA.97.062703
- J. Glosík, P. Dohnal, Á. Kálosi, L. D. Augustovičová, D. Shapko, Š. Roučka, and R. Plašil: ''Electron-ion recombination in low temperature hydrogen/deuterium plasma'',
Eur. Phys. J. Appl. Phys. 80, 30801 (2018).
doi:10.1051/epjap/2017170228
- M. Zámečníková, W. P. Kraemer, and P. Soldán:
''Radiative charge transfer between metastable helium and lithium cations'',
Astrophys. J. 867, 157 (2018). doi: 10.3847/1538-4357/aae64f
- M. Urbanek and P. Soldán:
''Equilibration in two-dimensional Bose systems with disorders'',
Eur. Phys. J. D 72, 114 (2018). doi: 10.1140/epjd/e2018-80733-7
- M. Zámečníková and P. Soldán:
''Radiative decay of HeLi+'',
Chem. Phys. 500, 1-6 (2018). doi: 10.1016/j.chemphys.2017.11.001
- A. Owens, S. N. Yurchenko, and V. Špirko:
''Anomalous phosphine sensitivity coefficients as probes for a possible variation of the proton-to-electron mass ratio'',
Mon. Not. R. Astron. Soc. 473, 4986-4992 (2018). doi: 10.1093/mnras/stx2696
- A. Zen, J. G. Brandenburg, J. Klimeš, A. Tkatchenko, D. Alfe, and A. Michaelides:
''Fast and accurate quantum Monte Carlo for molecular crystals'',
Proc. Natl. Acad. Sci. U. S. A. 115, 1724-1729 (2018).
doi:10.1073/pnas.1715434115
- M. Rubeš, M. Trachta, E. Koudelková, R. Bulánek,
J. Klimeš, P. Nachtigall, and O. Bludský:
''Temperature Dependence of Carbon Monoxide
Adsorption on a High-Silica H-FER Zeolite'',
J. Phys. Chem. C 122, 26088-26095 (2018).
doi:10.1021/acs.jpcc.8b08935
- M. Grumet, P. Liu, M. Kaltak, J. Klimeš, and G. Kresse:
''Beyond the quasiparticle approximation: Fully
self-consistent GW calculations'',
Phys. Rev. B 98, 155143 (2018).
doi:10.1103/PhysRevB.98.155143
- S. Yourdkhani, M. Chojecki, and T. Korona:
''Interaction of Non-polarizable Cations with
Azaborine Isomers
and Their Mono-Substituted Derivatives: Position, Induction, and
Non-Classical Effects Matter'',
ChemPhysChem 19, 3092-3106 (2018).
doi: 10.1002/cphc.201800691
- Šebesta, F. and Burda, J.V.:
''Interactions of Ascorbic Acid with Satraplatin and Its Trans Analog JM576; DFT Computational Study'',
Eur. J. Inorg. Chem. 2018, 1481-1491 (2018). doi: 10.1002/ejic.201701334
- Šebesta, F.; Baxová, K. and Burda, J.V.:
''Redox Potentials for Tetraplatin, Satraplatin, Its Derivatives and Ascorbic Acid; Computational Study'',
Inorg. Chem. 57, 951-962 (2018). doi: 10.1021/acs.inorgchem.7b01894
- Maixner, M.; Dos Santos, F. H.; Burda, J.V. :
''Formation of Chelate Structure Between His-Met dipeptide and diaqua-cisplatin complex; DFT/PCM computational study.'',
J. Biol. Inorg. Chem. 23, 363–376 (2018). doi: 10.1007/s00775-018-1536-x
- Sochorová Vokáčová, Z.; Turel, I.; Burda, J.V. :
''Exploration of selected electronic characteristics of the half-sandwich organoruthenium(II) ß-diketonate complexes.'',
J. Mol. Model. 24, 98-104 (2018). doi: 10.1007/s00894-018-3598-7
- Špačková, N.; Trošanová, Z.; Šebesta,F.; Jansen,S. Burda, J.V.; Srb, P.; Zachrdla, M.; Žídek, L.; Kozelka, J.:
''Protein environment affects the water-tryptophan binding mode. MD, QM/MM, and NMR studies of Engrailed homeodomain mutants.'',
PCCP 20, 12664-12677 (2018). doi: 10.1039/c7cp08623g
- J. Škoda, M. Pospíšil, P. Kovář, K. Melánová, J. Svoboda, L. Beneš, and V. Zima:
"Geometry optimization of zirconium sulfophenylphosphonate layers by molecular simulation methods'',
J. Mol. Model. 24, 10 (2018).
doi: 10.1007/s00894-017-3549-8
- K. Melánová, L. Beneš, J. Svoboda, V. Zima, M. Pospíšil, and P. Kovář:
''Alkaline-earth metal phenylphosphonates and their intercalation chemistry'', Dalton Transactions 47, 2867-2880 (2018).
doi:10.1039/c7dt03728g
- M. Pšenička and M. Pospíšil:
''Structural description and properties of Mg2Al-layered double hydroxides intercalated with the fluvastin anions solved by molecular simulation methods'',
Materials Structure 25(3), 151-156 (2018). www.xray.cz/ms/bul2018-3/pospisil.pdf
- S. Lange, P. M. Kowalski, M. Pšenička, M. Klinkenberg, S. Rohmen, D. Bosbach, and G. Deissman:
''Uptake of 226Ra in cementitious systems: A complementary solution chemistry and atomistic simulation study'',
Applied Geochemistry 96, 204-216 (2018). doi:10.1016/j.apgeochem.2018.06.015
2017
- V. Patkóš, J. Zamastil, and D. Šimsa:
''Nonrelativistic QED expansion for the electron self-energy'',
Phys. Rev. A 95, 012507 (2017).
doi: 10.1103/PhysRevA.95.012507
- J. Zamastil and D. Šimsa:
''Vacuum polarization in Coulomb field revisited'',
Annals of Physics 379, 131 (2017).
doi: /10.1016/j.aop.2017.02.008
- K. Pachucki, V. Patkóš, and V. A. Yerokhin:
''Testing fundamental interactions on the helium atom'',
Phys. Rev. A 95, 062510 (2017).
doi: 10.1103/PhysRevA.95.062510
- J. Zamastil, and D. Šimsa:
''Quantum effects and quantum chaos in
multi-dimensional tunneling'',
Phys. Rev. E 96, 062201 (2017).
doi: 10.1103/PhysRevE.96.062201
- J. Zamastil and J. Benda (translated with the assistence
of T. Uhlířová):
"Quantum Mechanics and Electrodynamics'',
Springer, 2017, ISBN 978-3-319-65779-0.
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- L. D. Augustovičová and J. L. Bohn: ''No evaporative cooling of nitric oxide in its ground state'',
Phys. Rev. A. 96, 042712 (2017). doi:10.1103/PhysRevA.96.042712
- M. Zámečníková, W. P. Kraemer, and P. Soldán:
''Radiative association of He(23P) with lithium cations: Pi -> Sigma processes'',
J. Quant. Spectros. Radiat. Transfer 191, 88-95 (2017). doi: 10.1016/j.jqsrt.2017.01.019
- E. Skořepová, D. Bím, M. Hušak, J. Klimeš, A. Chatziadi, L. Ridvan, T. Boleslavská,
J. Beránek, P. Šebek, and L. Rulíšek:
''Increase in solubility of 'poorly-ionizable' pharmaceuticals by salt formation. A case of agomelatine sulfonates'',
Cryst. Growth Des. 17, 5283-5294 (2017). doi: 10.1021/acs.cgd.7b00805
- Šebesta, F.; Burda, J.V. :
''Study on Electronic Properties, Thermodynamic and Kinetic Parameters of the Selected Platinum(II) Derivatives Interacting With Guanine'',
J. Inorg. Biochem. 172, (2017) , 100-109. doi: 10.1016/j.jinorgbio.2017.04.006
- Šebesta, F.; Burda, J.V.:
''Side Reactions with an Equilibrium Constraint: Detailed Mechanism of the Substitution Reaction of Tetraplatin with dGMP as a Starting Step of the Pt(IV) Reduction Process'',
J. Phys. Chem. B 121, (2017) 4400-4413. doi: 10.1021/acs.jpcb.7b01427
- Šebesta, F.; Brela, M.Z.; Diaz, S.; Miranda, S.; Murray, J. S.; Gutiérrez-Oliva, S.; Toro-Labbé, A.; Michalak, A.; Burda, J.V.:
''The Influence Of The Metal Cations and Microhydration On The Reaction Trajectory Of The N3 - O2 Thymine Proton Transfer. Quantum Mechanical Study'',
J. Comput. Chem. , (2017) 2680–2692. doi: 10.1002/jcc.24911
- K. Melánová, P. Kovář, M. Gamba, M. Pospíšil, L. Beneš, V. Zima, J. Svoboda, D. Miklík, F. Bureš, and P. Knotek:
''Structural Arrangement of 4-[4-(Dimethylamino)phenylazo]-pyridine Push–Pull Molecules in Acidic Layered Hosts Solved by Experimental and Calculation Methods'',
European Journal of Inorganic Chemistry 2017, 115–123 (2017). doi: 10.1002/ejic.201601053
- J. Hynek, S. Ondrušová, D. Buzek, P. Kovář, J. Rathouský, and J. Demel:
''Postsynthetic modification of a zirconium metal-organic framework at the inorganic secondary building unit with diphenylphosphinic acid for increased photosensitizing properties and stability'',
Chem. Commun. 53, 8557 (2017).
doi: 10.1039/C7CC05068B
- M. Gamba, P. Kovář, M. Pospíšil and R. M. Torres Sánchez:
''Insight into Thiabendazole interaction with montmorillonite and organically modified montmorillonites'',
Applied Clay Science, 137, 59–68 (2017). 10.1016/j.clay.2016.12.001
2016
- J. Zamastil a J. Benda:
"Kvantová mechanika a elektrodynamika'',
Karolinum, 2016, ISBN 978-80-246-3223-0.
- Á. Kálosi, P. Dohnal, L. Augustovičová, Š. Roučka, R. Plašil, and J. Glosík: ''Monitoring the removal of excited particles in He/Ar/H2 low temperature afterglow plasma at 80–300 K'',
Eur. Phys. J. Appl. Phys. 75, 24707 (2016). doi:10.1051/epjap/2016150587
- L. Augustovičová, P. Soldán, and V. Špirko:
''Effective hyperfine-structure functions of ammonia'',
Astrophys. J. 824, 147 (2016). doi:10.3847/0004-637X/824/2/147
- M. Urbanek and P. Soldán:
''Parallel implementation of the time-evolving block decimation algorithm for the Bose-Hubbard model'',
Comp. Phys. Comm. 199, 170-177 (2016). doi:10.1016/j.cpc.2015.10.016
- A. Owens, S. N. Yurchenko, W. Thiel, and V. Špirko:
''Enhanced sensitivity to a possible variation of the proton-to-electron mass ratio in ammonia'',
Phys. Rev. A 93, 052506 (2016). doi:10.1103/PhysRevA.93.052506
- V. Špirko:
''Morphing ab initio potential energy curve of beryllium monohydride'',
J. Mol. Spectrosc. 330, 89–95 (2016). doi:10.1016/j.jms.2016.08.009
- J. Klimeš:
"Lattice energies of molecular solids from the random phase approximation with singles corrections.",
J. Chem. Phys. 145, 094506 (2016). doi:10.1063/1.4962188
- P. Liu, M. Kaltak, J. Klimeš, and G. Kresse:
''Cubic scaling GW: Towards fast quasiparticle calculations'',
Phys. Rev. B 94, 165109 (2016). doi: 10.1103/PhysRevB.94.165109
- F. Šebesta and J.V. Burda:
"Reduction Process of Tetraplatin in the Presence of Deoxyguanosine Monophosphate (dGMP): A Computational DFT Study.",
Chemistry Eur. J. 22, 1037-1047 (2016). doi:10.1002/chem.201503555
- T. Zábojníková, Z. Futera, J. Kljun, I. Turel, and J.V. Burda:
"Thermodynamic and Kinetic Parameters for Aquation of Various Quinolone Ru(II) Complexes; DFT Study.",
J. Comput. Chem. 37, 1766-1780 (2016). doi:10.1002/jcc.24373
- F. Šebesta, V. Sláma, J. Melcr, Z. Futera, and J.V. Burda:
"Estimation of transition-metal empirical parameters for molecular mechanical force fields.",
J. Chem. Theor. Comput. 12, 3681–3688 (2016). doi:10.1021/acs.jctc.6b00416
- J.Svoboda, K. Melánová, V. Zima. L. Beneš, M. Pšenička, M. Pospíšil, and P. Kovář:
''Influence of 1,2-alkanediols on the structure of their intercalates with strontium phenylphosphonate solved by molecular simulation and experimental methods'', J. Mol. Model. 22, 143, (2016).
doi:10.1007/s00894-016-3014-0
2015
- P. Pančoška, L. Skála, J. Nešetřil, and B. I. Carr:
''Evaluation of total HCC lifespan, including both clinically evident and preclinical development, using combined network phenotyping strategy
and Fisher information analysis'',
Seminars in Oncology 42, 339–346 (2015). doi:10.1053/j.seminoncol.2014.12.025
- L. Skála, V. Kapsa, and M. Lužová:
''Uncertainty relations'',
in AIP Conference Proceedings 1642, 231-234 (2015).
doi:10.1063/1.4906659
- V. Patkóš and J. Zamastil:
''Lamb shift for states with j=1/2'',
Phys. Rev. A 91, 062511 (2015). doi:10.1103/PhysRevA.91.062511
- L. Augustovičová, M. Zámečníková, W. P. Kraemer, and P. Soldán:
''Radiative association of He(23P) with lithium cations'',
Chem. Phys. 462, 65-70 (2015). doi:10.1016/j.chemphys.2015.07.003
- L. Augustovičová, W. P. Kraemer, V. Špirko, and P. Soldán:
''The role of molecular quadrupole transitions in the depopulation of metastable helium'',
Mon. Not. R. Astron. Soc. 446, 2738-2743 (2015). doi:10.1093/mnras/stu2317
- A. K. Belyaev, D. S. Rodionov, L. Augustovičová, P. Soldán, and W. P. Kraemer:
''Full quantum study of non-radiative inelastic processes in lithium-helium ion-atom collisions'',
Mon. Not. R. Astron. Soc. 449, 3323-3332 (2015). doi:10.1093/mnras/stv391
- A. Owens, S. N. Yurchenko, W. Thiel, and V. Špirko:
''Accurate prediction of the ammonia probes of a variable proton-to-electron mass ratio'',
Mon. Not. R. Astron. Soc. 450, 3191-3200 (2015). doi:10.1093/mnras/stv869
- A. Owens, S. N. Yurchenko, O. L. Polyansky, R. I. Ovsyannikov, W. Thiel, and V. Špirko:
''Accurate prediction of H3O+ and D3O+ sensitivity coefficients to probe a variable proton-to-electron mass ratio'',
Mon. Not. R. Astron. Soc. 454, 2292–2298 (2015). doi:10.1093/mnras/stv2023
- M. Zámečníková, L. Augustovičová, W. P. Kraemer, and P. Soldán:
''Formation of molecular ion LiHe+ by radiative association of metastable helium He(23P) with lithium ions'',
in Journal of Physics: Conference Series 635, 022038 (2015). doi:10.1088/1742-6596/635/2/022038
- J. Klimeš, M. Kaltak, E. Maggio, and G. Kresse:
''Singles correlation energy contributions in solids'',
J. Chem. Phys. 143, 102816 (2015). doi: 10.1063/1.4929346
- J. V. Burda and F. Šebesta:
''Metal Interactions with Nucleobases, Base Pairs, and Oligomer Sequences'',
in Handbook of Computational Chemistry, Springer, in press.
- V. Zima, K. Melánová, P. Kovář, L. Beneš, J. Svoboda, M. Pospíšil, and A. Růžička:
''Intercalates of Strontium Phenylphosphonate with Alcohols - Structure Analysis by Experimental and Molecular Modeling Methods'',
European Journal of Inorganic Chemistry 2015, 1552-1561 (2015). doi:10.1002/ejic.201403069
- K. Melánová, P. Kovář, L. Beneš, J. Svoboda, M. Veteška, M. Pospíšil, and V. Zima:
''Intercalation of 1,n-diols into strontium phenylphosphonate: How the shape of the host layers influences arrangement of the guest molecules'',
Journal of Colloid and Interface Science 460, 181-188 (2015). doi:10.1016/j.jcis.2015.08.043
2014
- V. Tichý, L. Skála, and R. Hudec:
''Algebraic approach to non-separable two-dimensional Schrödinger equation: Ground states for polynomial and Morse-like potentials'',
Cent. Eur. J. Phys. 12, 730-736 (2014). doi:10.2478/s11534-014-0484-5
- L. Augustovičová, W. P. Kraemer, and P. Soldán:
''Depopulation of metastable helium He(21S) by radiative association with hydrogen and lithium cations'',
J. Quant. Spectros. Radiat. Transfer 148, 27-37 (2014). doi:10.1016/j.jqsrt.2014.06.012
- A. K. Belyaev, L. Augustovičová, P. Soldán, and W. P. Kraemer:
''Non-radiative inelastic processes in lithium-helium ion-atom collisions'',
Astron. and Astrophys. 565, A106 (2014). doi:10.1051/0004-6361/201423578
- L. Augustovičová, W. P. Kraemer, and P. Soldán:
''Depopulation of metastable helium by radiative association with hydrogen and lithium ions'',
Astrophys. J. 782, 46 (2014). doi:10.1088/0004-637X/782/1/46
- L. Augustovičová, P. Soldán, W. P. Kraemer, and V. Špirko,:
''Potential microwave probes of the proton-to-electron mass ratio at very high redshifts'',
Mon. Not. R. Astron. Soc. 439, 1136-1139 (2014). doi:10.1093/mnras/stu060
- M. Urbanek and P. Soldán:
''Matter-wave revival of binary mixtures in optical lattices'',
Phys. Rev. A 90, 033610 (2014). doi:10.1103/PhysRevA.90.033610
- Z. Futera and J.V. Burda:
''Reaction Mechanism of Ru(II) Piano-Stool Complexes; Umbrella Sampling QM/MM MD Study'',
J. Comput. Chem. 35, 1446-1456 (2014).
- J. Tokarský, M. Maixner, P. Peikertová, L. Kulhánková, and J.V. Burda:
''The IR and RAMAN spectra of polyaniline adsorbed on the glass surface; comparison of experimental, empirical force field, and quantum chemical results'',
Eur. J. Polymer 57, 47-57 (2014).
- H. Yamaguchi, J. Šebera, J. Kondo, S. Oda, T. Komuro, T. Kawamura, T. Daraku, Y. Kondo, I. Okamoto, A. Ono, J.V. Burda, C. Kojima, V. Sychrovský, and Y. Tanaka:
''The structure of metallo-DNA with consecutive T-HgII-T base-pairs ex-plains positive reaction entropy for the metallo-base-pair formation'',
Nucleic Acid Research 42, 4094-4099 (2014).
- Z. Futera, K. Sodeyama, J.V. Burda, and Y. Tateyama:
''Double-QM/MM Method for Donor-Acceptor Electron Transfer in Solution'',
Phys. Chem. Chem. Phys. 16, 19530-19539 (2014).
- M. Formánek and J.V. Burda:
''The Influence of Arene-Ring Size on Stacking Interaction with Canonical Base Pairs'',
Chem. Phys. Lett. 598, 28-34 (2014).
- M. Matěnová, V.L. Horhoiu, P. Pospíšil, J. Alster, J.V. Burda, T.S. Balaban, and J. Pšenčík:
''Energy transfer in aggregates of bacteriochlorophyll c self-assembled with azulene derivatives'',
Chem. Phys. Chem. 16, 16755-16764 (2014).
- P. Praus, R. Dvorský, P. Kovář, and L. Svoboda:
''Agglomeration of ZnS nanoparticles without capping additives at different temperatures'',
Cent. Eur. J. Chem. 12, 312-317 (2014). doi:10.2478/s11532-013-0385-2
- P. Kovář, P. Praus, M. Wojtalová, and M. Pospíšil:
''Molecular modelling of zinc sulphide nanoparticles stabilized by cetyltrimethylammonium bromide'',
J. Serb. Chem. Soc. 79, 1545-1559 (2014). doi:10.2298/JSC131115050K
- J. Demel, J. Hynek, P. Kovář, Y. Dai, Ch. Taviot-Gueho, O. Demel, M. Pospíšil, and K. Lang:
''Insight into the Structure of Layered Zinc Hydroxide Salts Intercalated with Dodecyl Sulfate Anions'',
J. Phys. Chem. C 118, 27131-27141 (2014). doi:10.1021/jp508499g
2013
- L. Skála:
''Internal Structure of the Heisenberg and Robertson-Schrödinger Uncertainty Relations'',
Int. J. Theor. Phys. 52, 3393 (2013). doi:10.1007/s10773-013-1640-1
- L. Skála:
''Internal Structure of the Heisenberg and Robertson-Schrödinger Uncertainty Relations: Multidimensional generalization'',
Phys. Rev. A 88, 042118 (2013). doi:10.1103/PhysRevA.88.042118
- J. Zamastil, V. Patkóš:
''Self-energy of an electron bound in a Coulomb field'',
Phys. Rev. A 88, 032501 (2013).
doi:10.1103/PhysRevA.88.032501
- L. Augustovičová, V. Špirko, W. P. Kraemer, and P. Soldán:
''Radiative association of He2+: the role of quartet states'',
Mon. Not. R. Astron. Soc. 435, 1541 (2013). doi:10.1093/mnras/stt1395
- L. Augustovičová, V. Špirko, W. P. Kraemer, and P. Soldán:
''Radiative association of He2+ revisited'',
Astron. and Astrophys. 553, A42 (2013). doi:10.1051/0004-6361/201220957
- P. S. Zuchowski, M. Kosicki, M. Kodrycka, and P. Soldán:
''van der Waals coefficients for systems with ultracold polar alkali-metal molecules'',
Phys. Rev. A 87, 022706 (2013). doi:10.1103/PhysRevA.87.022706
- Šebera, J.; Burda, J.V.; Straka, M.; Ono, A.; Kojima, C.; Tanaka, Y.; Sychrovský, V.:
''Formation of the T-HgII-T Metal-Mediated DNA Base Pair; Proposal and Theoretical Calculation of the Reaction Pathway'',
Chem. Eur. J. 19, 9884-9894 (2013).
- Bradáč, O.; Zimmermann, T.; Burda, J.V.:
''Can Satraplatin be hydrated before the reduction process occurs?
The DFT computational study'',
J. Mol. Model. 19, 4669-4680 (2013).
- Burda, J.V.; Futera, Z.; Chval, Z.:
''Exploration of various electronic properties along the reaction coordinate for hydration of Pt(II) and Ru(II) complexes; the CCSD, MPx, and DFT computational study'',
J. Mol. Model. 19, 5245-5255 (2013).
- Chval, Z.; Kabeláč, M.; Burda, J.V.:
''Mechanism of the cis-[Pt(1R,2R-DACH)(H2O)(2)](2+) Intrastrand Binding to the Double-Stranded (pGpG)center dot(CpC) Dinucleotide in Aqueous Solution: A Computational DFT Study'',
Inorg. Chem. 52, 5801-5813 (2013).
- Labuta, J.; Ishihara, S.; Šikorský, T.; Futera, Z.; Shundo, A.; Hanyková, L.;Burda, J.V.; Ariga, K.; Hill, J.P.:
''NMR spectroscopic detection of chirality and enantiopurity in referenced systems without formation of diastereomers'',
Nature Commun. 4, 2188 (2013). doi:10.1038/ncomms3188
2012
- L. Skála, J. Čížek, and V. Kapsa:
''Quantum mechanics and mathematical statistics'',
in Quantum Mechanics, Ed.: Jonathan P. Groffe, Nova Science Publishers,
New York 2012, ISBN 978-1-61728-966-8-2.
pdf
- L. Skála and V. Kapsa:
''Quantum Mechanics and Statistical Description of Results of Measurement'',
in Theoretical Concepts of Quantum Mechanics, Ed.: Mohammad Reza Pahlavani,
InTech, Rijeka 2012, ISBN 978-953-51-0088-1.
download
- V. Tichý, A. A. Kuběna, and L. Skála:
''Analytic energies and wave functions of the two-dimensional Schrodinger equation:
Ground state of two-dimensional quartic potential and classification of solutions'',
Can. J. Phys. 90, 505 (2012). doi:10.1139/P2012-046
- J. Zamastil, V. Patkóš:
''Self-energy of a bound electron for excited states'',
Phys. Rev. A 86, 042514 (2012).
doi:10.1103/PhysRevA.86.042514
- L. Augustovičová, V. Špirko, W. P. Kraemer, and P. Soldán:
''Radiative association of LiHe+'',
Chem. Phys. Lett. 531, 59 (2012). doi:10.1016/j.cplett.2012.02.038
- L. Augustovičová and P. Soldán:
''Ab initio properties of MgAlk (Alk = Li, Na, K, Rb, Cs)'',
J. Chem. Phys. 136, 084311 (2012). doi:10.1063/1.3690459
- P. Soldán and W. P. Kraemer:
''Molecular ion LiHe+: ab initio study'',
Chem. Phys. 393, 135 (2012). doi:10.1016/j.chemphys.2011.11.040
- Tokarský, J.; Čapková, P.; Burda, J.V.:
''Structure and stability of kaolinite/TiO2 nanocomposite: DFT and MM computations'',
J. Mol. Model. 17(9), 2385-2393 (2012).
- Kizek, R.; Adam, V.; Hrabeta, J.; Eckschlager, T.; Smutny, S.; Burda, J.V. ; Frei, E.; Stiborova, M.:
''Anthracyclines and ellipticines as DNA-damaging anticancer drugs: Recent advances'',
Pharmacology & Therapeutics 133, 26-39 (2012).
- Futera, Z.; Platts, J.A.; Burda, J.V.:
''Binding of Ru(II) Complexes to DNA; QM/MM Study'',
J. Comput. Chem. 33, 2092-2101 (2012).
- Michera, L.; Nekardova, M.; Burda, J.V.:
''Reactions of cisplatin and glycine in solution with constant pH; a computational study.'',
Phys. Chem. Chem. Phys. 14, 12571-12579 (2012).
- S. Ishihara, J. Labuta, T. Šikorský, Burda, J.V., N. Okamoto, H. Abe, K. Ariga, J.P. Hill:
''Colorimetric detection of trace water in tetrahydrofuran using N,N0-substituted oxoporphyrinogens'',
Chem. Commun. 48, 3933-3935 (2012).
- Bradáč, O.; Zimmermann, T.; Burda, J.V.:
''Can Satraplatin be hydrated before the reduction process occurs? The DFT computational study'',
J. Mol. Model. 19, 4669-4680 (2012). doi:10.1007/s00894-012-1442-z
- Alster, J.; Kabeláč, M.; Tuma, R.; Pšenčák, J.; Burda, J.V.:
''Computational study of short-range interactions in bacteriochlorophyll aggregates'',
Comput. & Theor. Chem. 998, 87-97 (2012).
- Dos Santos, H. F.; Paschoal, D.; Burda, J.V.:
''Exploring the potential energy surface for interaction of a trichloro (diethylenetriamine) gold(III) complex with strong nucleophiles'',
Chem. Phys. Lett. 548, 64-70 (2012).
- Dos Santos, H.F.; Paschoal, D.; Burda, J.V.:
''Exploring the Potential Energy Surface for the Interaction of Sterically Hindered Trichloro(diethylenetriamine) gold(III) Complexes with Water'',
J. Phys. Chem. A 116, 11015-11024 (2012).
- M. Pospíšil, P. Kovář, R. Vácha, and M. Svoboda: ''Study of the betulin molecule in a water environment; ab initio and molecular simulation calculations'',
Journal of Molecular Modeling 18, 367 (2012). doi:10.1007/s00894-011-1055-y
- P. Praus, R. Dvorský, Petra Horínková, M. Pospíšil, and P. Kovář: ''Precipitation, stabilization and molecular modeling of ZnS nanoparticles in the presence of cetyltrimethylammonium bromide'',
Journal of Colloid and Interface Science 377, 58 (2012). doi:10.1016/j.jcis.2012.03.073
2011
- V. Kapsa and L. Skála:
''Quantum mechanics, probabilities and mathematical statistics'',
J. Comp. Theor. Nanoscience 8, 998 (2011). doi:10.1166/jctn.2011.1779
- L. Skála and V. Kapsa:
''Two uncertainty relations'',
Collect. Czech. Chem. Commun. 76, 399 (2011). doi:10.1135/cccc2011015
- L. Skála, J. Čížek, and V. Kapsa:
''Quantum mechanics as applied mathematical statistics'',
Annals of Physics 326, 1174 (2011). doi:10.1016/j.aop.2010.09.010
- L. Skála:
''Úvod do kvantové mechaniky'',
Karolinum, Prague 2011, 300 pages, ISBN 978-80-246-2022-0 (in Czech).
- Futera, Z; Koval, T.; Leszczynski, J.; Gu, J.; Srebro, M.; Mitoraj, M.; Burda, J.V.:
''Exploring a reaction mechanism for Acetato ligand replacement in Paddlewheel Tetrakisacetatodirhodium (II) Complex by Ammonia; Computational DFT Study'',
J. Phys.Chem. A 115, 784-794 (2011).
- Chval, Z.; Futera, Z.; Burda, J.V.:
''Comparison of hydration reactions for “piano-stool” RAPTA-B and [Ru(?6-arene)(en)Cl+ complexes; DFT computational study'',
J. Chem. Phys. 134, 024520 (2011).
- Zimmermann, T.; Leszczynski, J.; Burda, J.V.:
''Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of Cl- anions; quantum chemical study'',
J. Mol. Model. 17(9), 2385-2393 (2011).
- M. Pospíšil, P. Vávra, M. C. Concha, J. S. Murray, and P. Politzer: ''Sensitivity and the available free space per molecule in the unit cell'',
Journal of Molecular Modeling 17, 2569 (2011). doi:10.1007/s00894-010-0953-8
- P. Praus, M. Veteška, and M. Pospíšil: ''Adsorption of Phenol and Aniline on Natural and Organically Modified Montmorillonite: Experiment and Molecular Modelling'',
Molecular Simulations 37, 964 (2011). doi:10.1080/08927022.2011.582106
- F.Kovanda, Z. Maryšková, and P. Kovář: ''Intercalation of paracetamol into the
hydrotalcite-like host'', J. Solid State Chem. 184, 3329 (2011). doi:10.1016/j.jssc.2011.10.029
2010
- V. Kapsa, L. Skála, and J. Chen:
''From probabilities to mathematical structure of quantum mechanics'',
Physica E 42, 293 (2010). doi:10.1016/j.physe.2009.06.048
- V. Tichý and L. Skála:
''Analytic wave functions and energies for two-dimensional PT-symmetric quartic potentials'',
Central European Journal of Physics 8, 519-522 (2010). doi:10.2478/s11534-009-0127-4
- L. Skála:
''Quantum mechanics, mathematical statistics and deformed commutation relations'',
Hadronic Journal 33, 717-734 (2010).
- J. Zamastil, J. Čížek, L. Skála, and M. Šimánek:
''Convergence study of the 1/Z expansion for the energy levels of two-electron atoms'',
Phys. Rev. A 81, 032118 (2010). doi:10.1103/PhysRevA.81.032118
- A. W. Hauser, C. Callegari, P. Soldán, and W. E. Ernst:
''A Jahn-Teller analysis of K3 and Rb3 in the electronic states 12E' and 12E'' '',
Chem. Phys. 375, 73 (2010). doi:10.1016/j.chemphys.2010.07.025
- P. Soldán:
''Potential energy surface for spin-polarized rubidium trimer'',
J. Chem. Phys. 132, 234308 (2010). doi:10.1063/1.3455710
- P. Soldán:
''Lowest quartet states of heteronuclear alkali-metal trimers'',
Phys. Rev. A 82, 034701 (2010). doi:10.1103/PhysRevA.82.034701
- Zimmermann, T. and Burda, J.V.:
''Reactions of cisplatin with cysteine and methionine at constant pH; a computational study'',
Dalton Trans., 1295-1301 (2010).
- Zimmermann, T. and Burda, J.V.:
''Cisplatin interaction with amino acids cysteine and methionine from gas phase to solutions with constant pH'',
Interdisc. Sci. Comput. Life Sci. 2, 98-114 (2010).
- P. Kovář, M. Pospíšil, E. Káfuňková, K. Lang, and F. Kovanda: ''Mg-Al layered double hydroxides intercalated with porphyrin anions: molecular simulations and experiments'',
Journal of Molecular Modeling 16, 223 (2010). doi:10.1007/s00894-009-0537-7
- M. Pospíšil, P. Vávra, M. C. Concha, J. S. Murray, and P. Politzer: ''A possible crystal volume factor in the impact sensitivities of some energetic compounds'',
Journal of Molecular Modeling 16, 895 (2010). doi:10.1007/s00894-009-0587-x
- E. Káfuňková, C. Taviot-Guého, P. Bezdička, M. Klementová, P. Kovář, P. Kubát, J. Mosinger, M. Pospíšil, and K. Lang: ''Porphyrins Intercalated in Zn/Al and Mg/Al Layered Double Hydroxides: Properties and Structural Arrangement'',
Chemistry of Materials 22, 2481 (2010). doi:10.1021/cm903125v
- J. Demel, P. Kubát, I. Jirka, P. Kovář, M. Pospíšil, and K. Lang: ''Inorganic-Organic Hybrid Materials: Layered Zinc Hydroxide Salts with Intercalated Porphyrin Sensitizers'',
J. Phys. Chem. C 114, 16321 (2010). doi:10.1021/jp106116n
2009
- V. Kapsa and L. Skála :
''From probabilities to Hamilton's principle'',
J. Phys. A: Math. Theor. 42, 315202 (2009). doi:10.1088/1751-8113/42/31/315202
- L. Skála and V. Kapsa:
''Heisenberg uncertainty relations can be replaced by stronger ones'',
Int. J. Quant. Chem. 109, 1626 (2009). doi:10.1002/qua.21948
- R. Guérout, P. Soldán, M. Aymar, J. Deiglmayr, and O. Dulieu:
''Core repulsion effects in alkali trimers'',
Int. J. Quantum Chem. 109, 3387 (2009). doi:10.1002/qua.22304
- A. Simoni, J.-M. Launay, and P. Soldán:
''Feshbach resonances in ultracold atom-molecule collisions'',
Phys. Rev. A 79, 032701 (2009). doi:10.1103/PhysRevA.79.032701
- P. Soldán, P. S. Zuchowski, and J. M. Hutson:
''Prospects for sympathetic cooling of polar molecules: NH with alkali-metal and alkaline-earth
atoms - a new hope'',
Faraday Discussions 142, 191 (2009). doi:10.1039/b822769c
- Futera, Z.; Klenko, J., Šponer, J.E.; Šponer, J.; Burda, J.V.:
''Computational model for Ru(II) interactions with water, guanine, and adenine'',
J. Comput.. Chem. 30, 1758-1770 (2009).
- Zimmermann, T.; Chval, Z.; Burda, J.V.:
''Cisplatin Interaction with Cysteine and Methionine in Aqueous Solution: Computational DFT/PCM Study'',
J. Phys. Chem. B 113, 3139-3150 (2009).
- Burda, J.V.; Murray, J.S.; Toro-Labbé, A.; Gutiérrez-Oliva, S.; Politzer, P.A.:
''Reaction Force Analysis of Solvent Effects in the Addition of HCl to Propene'',
J. Phys. Chem. A 113, 6500-6503 (2009).
- Zimmermann, T.; Burda, J.V.:
''Charge-Scaled Cavities in Polarizable Continuum Model; Determination of acid dissociation constants for platinum – amino acid complexes'',
J. Chem. Phys. 131, 135101 (2009).
- P. Kovář, M. Pospíšil, P. Malý, Z. Klika, P. Čapková, P. Horáková, and M. Valášková: ''Molecular modeling of surface modification of Wyoming and Cheto montmorillonite by methylene blue Sensitizers'',
Journal of Molecular Modeling 15, 1391 (2009). doi:10.1007/s00894-009-0507-0
- Z. Klika, P. Pustková, P. Praus, P. Kovář, M. Pospíšil, P. Malý, T. Grygar, L. Kulhánková, and P. Čapková: ''Fluorescence of reduced charge montmorillonite complexes with methylene blue: Experiments and molecular modeling'',
Journal of Colloid and Interface Science 339, 416 (2009). doi:10.1016/j.jcis.2009.07.062
2008
- J. Fiala and L. Skála:
''Úvod do nelineární fyziky'',
Matfyzpress, Praha 2008, 223 pages, ISBN 978-80-7378-051-7 (in Czech).
- L. Skála and V. Kapsa:
''Two multi-dimensional uncertainty relations'',
J. Phys. A: Math. Theor. 41, 1265302 (2008). doi:10.1088/1751-8113/41/26/265302
- V. Tichý and L. Skála:
''Analytic energies and wave functions of two-dimensional Schrodinger equation:
Two-dimensional fourth-order polynomial potential'',
Collect. Czech. Chem. Commun. 73, 327 (2008). doi:10.1135/cccc20081327
- O. Bludský, M. Rubeš, and P. Soldán:
'' Ab initio investigation of intermolecular interactions in solid benzene'',
Phys. Rev. B 77, 092103 (2008). doi:10.1103/PhysRevB.77.092103
- O. Bludský, M. Rubeš, P. Soldán, and P. Nachtigall:
''Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme'',
J. Chem. Phys. 128, 114102 (2008). doi:10.1063/1.2890968
- A. W. Hauser, C. Callegari, P. Soldán, and W. E. Ernst:
''On the doublet states of the potassium trimer'',
J. Chem. Phys. 129, 044307 (2008). doi:10.1063/1.2956492
- M. Rubeš, P. Soldán, P. Nachtigall, and O. Bludský:
''A Computationally Feasible DFT/CCSD(T) Correction Scheme for the Description of Weakly Interacting Systems'',
in The Open Chem. Phys. J. 1, 1 (2008). pdf
- P. Soldán:
''Lowest quartet states of Li2A (A=Na, K, Rb, Cs)'',
Phys. Rev. A 77, 054501 (2008). doi:10.1103/PhysRevA.77.054501
- P. Soldán:
''Boseho-Einsteinova kondenzace: od atomů k molekulám'',
in Čs. čas. fyz. 58, 4 (2008). pdf
- Burda, J.V.; Gu, J.:
''Computational Study on the DNA Bases Interactions with Dinuclear Rh(II)Tetraacetyl Complex'',
J. Inorg. Biochem. 108, 53-62 (2008).
- Bradáč, O., Zimmermann, T.; Burda, J.V.:
''Comparison of activity and properties of selected cisplatin derivatives'',
J. Mol. Model. 14, 705-716 (2008).
- Pavelka, M.; Shukla, M. K.; Leszczynski, J.; Burda, J.V.:
''Theoretical Study of Hydrated Copper(II) Interactions with Guanine: A Computational Density Functional Theory Study'',
J.Phys. Chem. A 112(2), 256-267 (2008).
- Chval, Z.; Šíp, M.; Burda, J.V.:
''The Trans Effect in Square-Planar Platinum(II) Complexes- a Density Functional Study'',
J. Comput. Chem. 29, 2370-2381 (2008).
- Pavelka, M; Burda, J.V.:
''Theoretical Study of Redox Active Centers of Blue Copper Proteins: A Computational DFT Study'',
Mol. Phys. 106, 2733-2748 (2008).
- M. Veteška, M. Pospíšil, K. Melánová, L. Beneš, and V. Zima: ''Structure Analysis of Hydrotalcite Intercalated with Pyrenetetrasulfonate; Experiment and Molecular Modeling'',
Journal of Molecular Modeling 14, 1119 (2008). doi:10.1007/s00894-008-0355-3
2007
- L. Skála and V. Kapsa:
''Contribution to understanding the mathematical structure of quantum mechanics'',
Optics and Spectroscopy 103, 434 (2007). doi:10.1134/S0030400X07090135
- L. Skála and V. Kapsa:
''On the first Schrodinger paper on quantum mechanics'', in
Int. Rev. of Phys. 1, 302 (2007).
pdf
- J. Zamastil and L. Skála:
''Multidimensional WKB approximation for tunneling along curved escape paths'',
Int. J. Theor. Phys. 46, 898 (2007). doi:10.1007/s10773-006-9249-2
- P. Soldán and V. Špirko:
''Tuning ab initio data to scattering length: the a3Σ+ state of KRb'',
J. Chem. Phys. 127, 121101 (2007). doi:10.1063/1.2790004
- Pavelka, M; Burda, J.V.:
''Pt-bridges in the Single-strand and Interstrand DNA sequences.
DFT and MP2 study of the cisplatin coordination with guanine, adenine, and cytosine.'',
J. Mol. Model. 13, 367-379 (2007).
- Burda, J.V.; Toro-Labbe, A.; Gutierrez-Oliva, S.; Murray, J. S.; Politzer, P.:
''Reaction Force Decomposition of Activation Barriers To Elucidate Solvent Effects'',
J. Phys. Chem. A. (Letter) 111(13), 2455-2457 (2007).
- Vokáčová, Z.; Burda, J.V.:
''Computational study on the spectral properties of the selected pigments from the photosystems: Structure – transition energy relationship with TD DFT approach'',
J.Phys. Chem. A 111(26), 5855-5878 (2007).
- Z. Klika, P. Čapková, P. Horáková, M. Valášková, P. Malý, R. Macháň, and M. Pospíšil: ''Composition, structure, and luminescence of montmorillonites saturated with different aggregates of methylene blue'',
Journal of Colloid and Interface Science 311, 14 (2007). doi:10.1016/j.jcis.2007.02.034
- P. Kovář, M. Pospíšil, M. Nocchetti, P. Čapková, and K. Melánová: ''Molecular Modeling of Layered Double Hydroxide Intercalated with Benzoate, Modeling and Experiment'',
Journal of Molecular Modeling 13, 937 (2007). doi:10.1007/s00894-007-0217-4
2006
- J. Zamastil and L. Skála:
''Large-order behavior of the perturbation energies for the hydrogen atom
in magnetic field'',
J. Math. Phys. 47, 022106 (2006). doi:10.1063/1.2168689
- Politzer, P.A.; Burda, J.V.; Concha, M.C.; Lane, P.; Murray, J.S.:
''Analysis of the Reaction Force for a Gas Phase SN2 Process: CH3Cl + H2O CH3OH + HCl'',
J. Phys. Chem. A. 110(2), 765-761 (2006).
- Pavelka, M; Šimánek, M., Šponer, J., Burda, J.V.:
''Copper Cations Interactions with Biologically Essential Types of Ligands: Computational DFT Study'',
J. Phys. Chem. A 110, 4795-4809 (2006).
- Allen, R.N.; Shukla, M.K.; Burda, J.V.; Leszczynski, J.:
''Theoretical Study of Interaction of Urate with Li+, Na+, K+, Be2+, Mg2+, and Ca2+ Metal Cations'',
J. Phys. Chem. A 110, 6139-6144 (2006).
- Burda, J.V., Mrázek J.:
''Is it possible to predict the pH value of water from autodissociation energies of small clusters? Quantum chemical study of potential energy sufaces'',
J. Chem. Phys. 125, 194518 (2006).
- P. Čapková, M. Pospíšil, M. Valášková, D. Měřínská, M. Trchová Z. Sedláková, Z. Weiss, and J. Šimoník: ''Structure of montmorillonite cointercalated with stearic acid and octadecylamine: modeling, diffraction, IR spectroscopy. '',
Journal of Colloid and Interface Science 300, 264 (2006). doi:10.1016/j.jcis.2006.03.033
2005
- L. Skála:
''Úvod do kvantové mechaniky'',
Academia, Prague 2005, 282 pages, ISBN 80-200-1316-43 (in Czech).
- L. Skála and V. Kapsa:
''From probabilities to quantum and classical mechanics'',
Physica E 29, 119 (2005). doi:10.1016/j.physe.2005.05.009
- L. Skála and V. Kapsa:
''Quantum mechanics needs no interpretation'',
Collect. Czech. Chem. Commun. 70, 621 (2005). doi:10.1135/cccc20050621
- J. Zamastil, M. Šimánek, J. Čížek, and L. Skála:
''Method of variation of constants for difference equations and
its application to the calculation of atomic integrals'',
J. Math. Phys. 46, 033504 (2005). doi:10.1063/1.1849811
- J. Zamastil, J. Čížek, M. Kalhous, L. Skála, and M. Šimánek:
''Erratum: The use of so(2,1) algebra for the evaluation of atomic integrals:
The study of two-electron atoms [Journal of Mathematical Physics 45, 2674 (2004)]'',
J. Math. Phys. 46, 1 (2005). doi:10.1063/1.1857031
- J. Zamastil, J. Čížek, L. Skála, and M. Šimánek:
''Calculation of the atomic integrals by means of so(2,1) algebra'',
in Advances in Computational Methods in Science and Engineering, Vols. 4 A & 4 B (2005);
in Lecture Series on Computer and Computational Sciences, Vols. 4 A & 4 B, 601 (2005)
- Šeda, J.; Burda, J.V.; Leszczynski, J.:
''Computational Study of Electronic Spectra of Free-Base Porphin and Mg-Porphin:
Comprehensive Comparison of the Application of Variety of Ab Initio, DFT and Semiempirical Methods'',
J. Comput. Chem. 26, 294-303 (2005).
- Pavelka, M; Burda, J.V.:
''Theoretical description of copper Cu(I)/Cu(II) complexes in mixed ammino-aqua environment. DFT and ab initio quantum chemical study'',
Chem. Phys. 312, 193-204 (2005).
- Burda, J.V.; Zeizinger, M.; Leszczynski, J.:
''Hydration process as an activation step of trans- and cisplatin. DFT and ab initio computational study of thermodynamic and kinetic parameters'',
J. Comput. Chem. 26, 907-914 (2005).
- Burda, J.V.; Shukla, M.K.; Leszczynski, J.:
''Theoretical model of the interaction aqua-copper [Cu(H2O)5]+ cations with guanine. DFT and MP2 quantum chemical study'',
J. Mol. Model. 11, 362-369(2005).
- Zimmerman, T.; Zeizinger, M.; Burda, J.V.:
''Cisplatin Interaction with Cysteine and Methionine; theoretical DFT study'',
J. Inorg. Biochem. 1, 2184-2196 (2005).