Publications of the Quantum Physics Group

Publications

2024 2023 2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2005

2024

V. Patkóš, V. A. Yerokhin, and K. Pachucki: ''Two-body P-state energies at order α⁶'', Phys. Rev. A 109, 022819 (2024). doi.org/10.1103/PhysRevA.109.022819
V. Patkóš, and K. Pachucki: ''Radiative corrections of the order α(Zα⁶) for rotational states of two-body systems'', Phys. Rev. A 110, 022813 (2024). doi.org/10.1103/PhysRevA.110.022813
K. Pachucki, V. Patkóš, and V. A. Yerokhin: ''Second-order hyperfine correction to H, D, and ³He energy levels'', Phys. Rev. A 110, 062806 (2024). doi.org/10.1103/PhysRevA.110.062806

L. D. Augustovičová: ''Enhancement of the Spin-Orbit Forbidden Transition Intensity in Nitric Oxide '', J. Phys. Chem. A 128, 10372 (2024). doi:10.1021/acs.jpca.4c05556

M. Šimsová née Zámečníková, M. Gustafsson, G. Nyman, and P. Soldán: ''Stimulated radiative association of sodium and chlorine atoms and their ions in a coupled channel treatment'', Phys. Chem. Chem. Phys. 26, 3342-3349 (2024). doi: 10.1039/D3CP05602C

K. N. Pham, M. Modrzejewski, and J. Klimeš: ''Contributions beyond direct random-phase approximation in the binding energy of solid ethane, ethylene, and acetylene'', J. Chem. Phys. 160, 224101 (2024). doi:10.1063/5.0207090
L. M. Hunnisett et al. (incl. J. Klimeš): ''The seventh blind test of crystal structure prediction: structure ranking methods'', Acta. Cryst. B 80, 548-574 (2024). doi:10.1107/S2052520624008679

C. V. Lazaratou, D. Papoulis, D. V. Vayenas, M. Pospíšil: ''Molecular simulation approach for NO3^--N and NH4⁺-N sorption and desorption in the pores of palygorskite and sepiolite clay minerals'', Applied Clay Science 254, 107371 (2024). doi.org/10.1016/j.clay.2024.107371
M. Šťastný, M. Pospíšil,, eds.: ''Book of Abstracts of the 11th Mid-European Clay Conference'', Informátor 75, 1-111 (2024). Book of Abstracts 11MECC2024

P. Riegrová, M. Horváth, F. Šebesta, J. Sýkora, M. Šulc, and A. Vlček: "Single-step purification and characterization of Pseudomonas aeruginosa azurin", Protein Expr. Purif. 128, 1627-1637 (2024). doi:10.1016/j.pep.2024.106566
F. Šebesta, Ž. Sovová, and J. V. Burda: "Determination of Amino Acids’ pK_a: Importance of Cavity Scaling within Implicit Solvation Models and Choice of DFT Functionals", J. Phys. Chem. B 224, 106566 (2024). doi:10.1021/acs.jpcb.3c07007
M. Melčák, F. Šebesta, J. Heyda, H. B. Gray, S. Záliš, and A. Vlček: "Tryptophan to Tryptophan Hole Hopping in an Azurin Construct", J. Phys. Chem. B 128, 96-108 (2024). doi:10.1021/acs.jpcb.3c06568
A. Vavrečka, K. Fatková, and J. V. Burda: "Quantum mechanical study of transition metal hydrides: Comparison of determined molecular properties with experimental data", J. Comput. Chem. 45, 1727-1736 (2024). doi:10.1002/jcc.27361

2023

K. Pachucki, V. Patkóš, and V. A. Yerokhin: ''Hyperfine splitting in ^6,7Li⁺'', Phys. Rev. A 108, 052802 (2023). doi.org/10.1103/PhysRevA.108.052802
V. Patkóš, V. A. Yerokhin, and K. Pachucki: ''Higher-order QED corrections to hyperfine splitting in ³He'', Phys. Rev. Lett. 131, 183001 (2023). doi.org/10.1103/PhysRevLett.131.183001
K. Pachucki, V. Patkóš, and V. A. Yerokhin: ''Accurate determination of ^6,7Li nuclear magnetic moments'', Phys. Lett. B 846, 138189 (2023). doi.org/10.1016/j.physletb.2023.138189
V. Patkóš, V. A. Yerokhin, and K. Pachucki: ''Nuclear polarizability effects in ³He⁺ hyperfine splitting'', Phys. Rev. A 107, 052802 (2023). doi.org/10.1103/PhysRevA.107.052802
V. A. Yerokhin, V. Patkóš, and K. Pachucki: ''QED mα⁷ effects for triplet states of heliumlike ions'', Phys. Rev. A 107, 012810 (2023). doi.org/10.1103/PhysRevA.107.012810

L. D. Augustovičová and V. Špirko: ''Radial molecular property functions of NO in its ground electronic state'', J. Quant. Spectrosc. Radiat. Transfer 302, 108562 (2023). doi:10.1016/j.jqsrt.2023.108562

S. Ullah, S. Jensen, Y. Liu, K. Tan, H. Drake, G. Zhang, J. Huang, J. Klimeš, D. M. Driscoll, R. P. Hermann, H. C. Zhou, J. Li, and T. Thonhauser: ''Magnetically induced binary ferrocent with oxidized iron'', J. Am. Chem. Soc. 145, 18029 (2023). doi:10.1021/jacs.3c05754
K. N. Pham, M. Modrzejewski, and J. Klimeš: ''Assessment of random phase approximation and second-order Moller-Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene'', J. Chem. Phys. 158, 144119 (2023). doi:10.1063/5.0142348
S. Li, K. Liu, J. Klimeš, and J. Chen: ''Understanding the wetting of transition metal dichalcogenides from an ab initio perspective'', Phys. Rev. Res. 5, 023018 (2023). doi:10.1103/PhysRevResearch.5.023018
S. Yourdkhani and J. Klimeš: ''Using non-covalent interactions to test precision of projector-augmented wave data sets'', J. Chem. Theory. Comput. 19, 8871 (2023). doi:10.1021/acs.jctc.3c00930

S. Muráth; N. Dvorníková, D. Moreno-Rodríguez, R. Novotný, M. Pospíšil, M. Urbanová, J. Brus, and 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
E. Gianni, M. Pšenička, K. Macková, E. Scholtzová, Ľ. Jankovič, M. Mareš, D. Papoulis, and M. Pospíšil: ''New detail insight into Halloysite structure: Mechanism behind nanotubular morphology described by density functional theory and molecular dynamics supported by experiments'', Journal of Molecular Structure 1287, 135639 (2023). doi.org/10.1016/j.molstruc.2023.135639
D. Moreno-Rodríguez, E. Gianni, M. Pospíšil, and E. Scholtzová: ''Is imogolite a suitable adsorbent agent for the herbicides like diuron and atrazine?'', Journal of Molecular Liquids 380, 121732 (2023). doi.org/10.1016/j.molliq.2023.121732
S. Ondrušová, D. Bůžek, M. Kloda, J. Rohlíček, S. Adamec, M. Pospíšil, P. Janoš, J. Demel, J. Hynek: ''Linker-Functionalized Phosphinate Metal-Organic Frameworks: Adsorbents for the Removal of Emerging Pollutants'', Inorganic Chemistry 62, 15479-15489 (2023). doi.org/10.1021/acs.inorgchem.3c01810

K. Fatková, R. Cajzl, and J.V. Burda: ''The vertical excitation energies and a lifetime of the two lowest singlet excited states of the conjugated polyenes from C2 to C22: Ab initio, DFT, and semiclassical MNDO-MD simulations.'', J. Comput. Chem. 44, 777–787 (2023). doi.org/10.1002/jcc.27040
O. Tichý, M. Pederzoli, J. Pittner, and J.V. Burda: ''Vertical excitation energies and lifetimes of the two lowest singlet excited states of cytosine, 5-aza-cytosine, and the triazine family: Quantum mechanics-molecular mechanics studies.'', J. Chem. Theory Comput. 19, 1976-1985 (2023). doi.org/10.1021/acs.jctc.2c01262

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

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 ²Pi_3/2 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. download

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).