Prof. Radek Marek, Ph.D.

Publications that are part of the Web of Science database, possibly also other publications chosen by authors.

2021

• Cuyacot, BJR; Durnik, I; Foroutan-Nejad, C; Marek, R, 2021: Anatomy of Base Pairing in DNA by Interacting Quantum Atoms. JOURNAL OF CHEMICAL INFORMATION AND MODELING 61(1), p. 211 - 222, doi: 10.1021/acs.jcim.0c00642
• Tomecek, J; Cablova, A; Hromadkova, A; Novotny, J; Marek, R; Durnik, I; Kulhanek, P; Pruckova, Z; Rouchal, M; Dastychova, L; Vicha, R, 2021: Modes of Micromolar Host-Guest Binding of beta-Cyclodextrin Complexes Revealed by NMR Spectroscopy in Salt Water. JOURNAL OF ORGANIC CHEMISTRY 86(6), p. 4483 - 4496, doi: 10.1021/acs.joc.0c02917
• Novotny, J; Jeremias, L; Nimax, P; Komorovsky, S; Heinmaa, I; Marek, R, 2021: Crystal and Substituent Effects on Paramagnetic NMR Shifts in Transition-Metal Complexes. INORGANIC CHEMISTRY 60(13), p. 9368 - 9377, doi: 10.1021/acs.inorgchem.1c00204
• Jurcek, O; Nonappa; Kalenius, E; Jurcek, P; Linnanto, JM; Puttreddy, R; Valkenier, H; Houbenov, N; Babiak, M; Peterek, M; Davis, AP; Marek, R; Rissanen, K, 2021: Hexagonal Microparticles from Hierarchical Self-Organization of Chiral Trigonal Pd3L6 Macrotetracycles. CELL REPORTS PHYSICAL SCIENCE 2(1), doi: 10.1016/j.xcrp.2020.100303

2020

• Malali, S; Chyba, J; Knor, M; Horní, M; Nečas, M; Novotný, J; Marek, R, 2020: A Two-Coordinate Iron(II) Imido Complex with NHC Ligation: Synthesis, Characterization, and Its Diversified Reactivity of Nitrene Transfer and C–H Bond Activation. INORGANIC CHEMISTRY , doi: 10.1021/acs.inorgchem.9b01147
• Skolakova, P; Badri, Z; Foldynova-Trantirkova, S; Rynes, J; Sponer, J; Fojtova, M; Fajkus, J; Marek, R; Vorlickova, M; Mergny, JL; Trantirek, L, 2020: Composite 5-methylations of cytosines modulate i-motif stability in a sequence-specific manner: Implications for DNA nanotechnology and epigenetic regulation of plant telomeric DNA. BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS 1864(9), doi: 10.1016/j.bbagen.2020.129651
• Jurcek, O; Puttreddy, R; Topic, F; Jurcek, P; Zarabadi-Poor, P; Schroder, HV; Marek, R; Rissanen, K, 2020: Heads or Tails? Sandwich-Type Metallo Complexes of Hexakis(2,3-di-O-methyl)-alpha-cyclodextrin. CRYSTAL GROWTH & DESIGN 20(6), p. 4193 - 4199, doi: 10.1021/acs.cgd.0c00532
• Vicha, J; Novotny, J; Komorovsky, S; Straka, M; Kaupp, M; Marek, R, 2020: Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table. CHEMICAL REVIEWS 120(15), p. 7065 - 7103, doi: 10.1021/acs.chemrev.9b00785
• Malali, S; Chyba, J; Knor, M; Horni, M; Necas, M; Novotny, J; Marek, R, 2020: Zwitterionic Ru(III) Complexes: Stability of Metal-Ligand Bond and Host-Guest Binding with Cucurbit[7]uril. INORGANIC CHEMISTRY 59(14), p. 10185 - 10196, doi: 10.1021/acs.inorgchem.0c01328

2019

• Zarabadi-Poor, P; Marek, R, 2019: Comment on “Database for CO2 Separation Performances of MOFs Based on Computational Materials Screening”. ACS APPLIED MATERIALS & INTERFACES (11), p. 16261 - 16265, doi: 10.1021/acsami.8b15684
• Zarabadi-Poor, P; Marek, R, 2019: Comment on ´Database for CO2 Separation Performances of MOFs Based on Computational Materials Screening´. ACS APPLIED MATERIALS & INTERFACES 11(18), p. 16261 - 16265, doi: 10.1021/acsami.8b15684
• Sojka, M; Fojtu, M; Fialova, J; Masarik, M; Necas, M; Marek, R, 2019: Locked and Loaded: Ruthenium(II)-Capped Cucurbit[n]uril-Based Rotaxanes with Antimetastatic Properties. INORGANIC CHEMISTRY , doi: 10.1021/acs.inorgchem.9b01203
• Zarabadi-Poor, P; Marek, R, 2019: Metal-Organic Frameworks for Helium Recovery from Natural Gas via N-2/He Separation: A Computational Screening. JOURNAL OF PHYSICAL CHEMISTRY C 123(6), p. 3469 - 3475, doi: 10.1021/acs.jpcc.8b07804
• Bora, PL; Novotny, J; Ruud, K; Komorovsky, S; Marek, R, 2019: Electron-Spin Structure and Metal-Ligand Bonding in Open-Shell Systems from Relativistic EPR and NMR: A Case Study of Square-Planar Iridium Catalysts. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15(1), p. 201 - 214, doi: 10.1021/acs.jctc.8b00914

2018

• Novotny, J; Prichystal, D; Sojka, M; Komorovsky, S; Necas, M; Marek, R, 2018: Hyperfine Effects in Ligand NMR: Paramagnetic Ru(III) Complexes with 3-Substituted Pyridines. INORGANIC CHEMISTRY 57(2), p. 641 - 652, doi: 10.1021/acs.inorgchem.7b02440
• Durec, M; Marek, R; Kozelka, J, 2018: Water-Tryptophan Interactions: Lone-pair...pi or O-H...pi? Molecular Dynamics Simulations of beta-Galactosidase Suggest that Both Modes Can Co-exist. CHEMISTRY-A EUROPEAN JOURNAL 24(22), p. 5849 - 5859, doi: 10.1002/chem.201705364
• Jaros, A; Badri, Z; Bora, PL; Bonab, EF; Marek, R; Straka, M; Foroutan-Nejad, C, 2018: How Does a Container Affect Acidity of its Content: Charge-Depletion Bonding Inside Fullerenes. CHEMISTRY-A EUROPEAN JOURNAL 24(17), p. 4245 - 4249, doi: 10.1002/chem.201706017
• Vicha, J; Komorovsky, S; Repisky, M; Marek, R; Straka, M, 2018: Relativistic Spin-Orbit Heavy Atom on the Light Atom NMR Chemical Shifts: General Trends Across the Periodic Table Explained. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14(6), p. 3025 - 3039, doi: 10.1021/acs.jctc.8b00144
• Jurcek, O; Valkenier, H; Puttreddy, R; Novak, M; Sparkes, HA; Marek, R; Rissanen, K; Davis, AP, 2018: Anion Recognition by a Bioactive Diureidodecalin Anionophore: Solid-State, Solution, and Computational Studies. CHEMISTRY-A EUROPEAN JOURNAL 24(32), p. 8178 - 8185, doi: 10.1002/chem.201800537
• Jeremias, L; Novotny, J; Repisky, M; Komorovsky, S; Marek, R, 2018: Interplay of Through-Bond Hyperfine and Substituent Effects on the NMR Chemical Shifts in Ru(III) Complexes. INORGANIC CHEMISTRY 57(15), p. 8748 - 8759, doi: 10.1021/acs.inorgchem.8b00073
• Gonzalez-Olvera, JC; Durec, M; Marek, R; Fiala, R; Morales-Garcia, MDJ; Gonzalez-Jasso, E; Pless, RC, 2018: Protonation of Nucleobases in Single- and Double-Stranded DNA. CHEMBIOCHEM 19(19), p. 2088 - 2098, doi: 10.1002/cbic.201800310
• Chyba, J; Novak, M; Munzarova, P; Novotny, J; Marek, R, 2018: Through-Space Paramagnetic NMR Effects in Host-Guest Complexes: Potential Ruthenium(III) Metallodrugs with Macrocyclic Carriers. INORGANIC CHEMISTRY 57(15), p. 8735 - 8747, doi: 10.1021/acs.inorgchem.7b03233
• Zarabadi-Poor, P; Marek, R, 2018: In Silico Study of (Mn, Fe, Co, Ni, Zn)-BTC Metal-Organic Frameworks for Recovering Xenon from Exhaled Anesthetic Gas. ACS SUSTAINABLE CHEMISTRY & ENGINEERING 6(11), p. 15001 - 15006, doi: 10.1021/acssuschemeng.8b03475

2017

• Novak, M; Marek, R; Foroutan-Nejad, C, 2017: Anti-Electrostatic CH-Ion Bonding in Decorated Graphanes. CHEMISTRY-A EUROPEAN JOURNAL 23(59), p. 14931 - 14936, doi: 10.1002/chem.201703459
• Novotny, J; Vicha, J; Bora, PL; Repisky, M; Straka, M; Komorovsky, S; Marek, R, 2017: Linking the Character of the Metal-Ligand Bond to the Ligand NMR Shielding in Transition-Metal Complexes: NMR Contributions from Spin-Orbit Coupling. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 13(8), p. 3586 - 3601, doi: 10.1021/acs.jctc.7b00444
• Yurenko, Y. P; Novotný, J; Marek, R, 2017: Weak supramolecular interactions governing parallel and antiparallel DNA quadruplexes: Insights from large-scale QM analysis of experimentally-derived models. CHEMISTRY - A EUROPEAN JOURNAL , doi: 10.1002/chem.201700236
• Bora, P. L; Novak, M; Novotny, J; Foroutan-Nejad, C; Marek, R, 2017: Supramolecular Covalence in Bifurcated Chalcogen Bonding. CHEMISTRY-A EUROPEAN JOURNAL , doi: 10.1002/chem.201700179
• Yurenko, YP; Bazzi, S; Marek, R; Kozelka, J, 2017: Anion-pi Interactions in Flavoproteins Involve a Substantial Charge-Transfer Component. CHEMISTRY-A EUROPEAN JOURNAL 23(14), p. 3246 - 3250, doi: 10.1002/chem.201605307
• Yurenko, YP; Novotny, J; Marek, R, 2017: Weak Supramolecular Interactions Governing Parallel and Antiparallel DNA Quadruplexes: Insights from Large-Scale Quantum Mechanics Analysis of Experimentally Derived Models. CHEMISTRY-A EUROPEAN JOURNAL 23(23), p. 5573 - 5584, doi: 10.1002/chem.201700236

2016

• Yurenko, YP; Novotny, J; Nikolaienko, TY; Marek, R, 2016: Nucleotides containing variously modified sugars: energetics, structure, and mechanical properties. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18(3), p. 1615 - 1628, doi: 10.1039/c5cp05478h
• Novak, M; Foroutan-Nejad, C; Marek, R, 2016: Solvent effects on ion-receptor interactions in the presence of an external electric field. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18(44), p. 30754 - 30760, doi: 10.1039/c6cp05781k
• Vicha, J; Marek, R; Straka, M, 2016: High-Frequency C-13 and Si-29 NMR Chemical Shifts in Diamagnetic Low-Valence Compounds of TII and Pb-II: Decisive Role of Relativistic Effects. INORGANIC CHEMISTRY 55(4), p. 1770 - 1781, doi: 10.1021/acs.inorgchem.5b02689
• Branna, P; Cernochova, J; Rouchal, M; Kulhanek, P; Babinsky, M; Marek, R; Necas, M; Kuritka, I; Vicha, R, 2016: Cooperative Binding of Cucurbit[n]urils and beta-Cyclodextrin to Heteroditopic Imidazolium-Based Guests. JOURNAL OF ORGANIC CHEMISTRY 81(20), p. 9595 - 9604, doi: 10.1021/acs.joc.6b01564
• Vicha, J; Marek, R; Straka, M, 2016: High-Frequency H-1 NMR Chemical Shifts of Sn-II and Pb-II Hydrides Induced by Relativistic Effects: Quest for Pb-II Hydrides. INORGANIC CHEMISTRY 55(20), p. 10302 - 10309, doi: 10.1021/acs.inorgchem.6b01575
• Novotny, J; Sojka, M; Komorovsky, S; Necas, M; Marek, R, 2016: Interpreting the Paramagnetic NMR Spectra of Potential Ru(III) Metallodrugs: Synergy between Experiment and Relativistic DFT Calculations. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 138(27), p. 8432 - 8445, doi: 10.1021/jacs.6b02749
• Novotny, J; Bazzi, S; Marek, R; Kozelka, J, 2016: Lone-pair-pi interactions: analysis of the physical origin and biological implications. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18(28), p. 19472 - 19481, doi: 10.1039/c6cp01524g
• Durec, M; Zaccaria, F; Guerra, CF; Marek, R, 2016: Modified Guanines as Constituents of Smart Ligands for Nucleic Acid Quadruplexes. CHEMISTRY-A EUROPEAN JOURNAL 22(31), p. 10912 - 10922, doi: 10.1002/chem.201601608
• Novak, M; Foroutan-Nejad, C; Marek, R, 2016: Modulating Electron Sharing in Ion-pi-Receptors via Substitution and External Electric Field: A Route toward Bond Strengthening. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 12(8), p. 3788 - 3795, doi: 10.1021/acs.jctc.6b00586

2015

• Yurenko, YP; Novotny, J; Sklenar, V; Marek, R, 2015: Substituting CF2 for O4 ´ in Components of Nucleic Acids: Towards Systems with Reduced Propensity to Form Abasic Lesions. CHEMISTRY-A EUROPEAN JOURNAL 21(49), p. 17933 - 17943, doi: 10.1002/chem.201502977
• Foroutan-Nejad, C; Badri, Z; Marek, R, 2015: Multi-center covalency: revisiting the nature of anion-pi interactions. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17(45), p. 30670 - 30679, doi: 10.1039/c5cp05777a
• Foroutan-Nejad, C; Novak, M; Marek, R, 2015: Comment on ´Some Unexpected Behavior of the Adsorption of Alkali Metal Ions onto the Graphene Surface under the Effect of External Electric Field´. JOURNAL OF PHYSICAL CHEMISTRY C 119(10), p. 5752 - 5754, doi: 10.1021/jp511541p
• Novak, M; Foroutan-Nejad, C; Marek, R, 2015: Asymmetric bifurcated halogen bonds. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17(9), p. 6440 - 6450, doi: 10.1039/c4cp05532b
• Badri, Z; Foroutan-Nejad, C; Kozelka, J; Marek, R, 2015: On the non-classical contribution in lone-pair-pi interaction: IQA perspective. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17(39), p. 26183 - 26190, doi: 10.1039/c5cp04489h
• Foroutan-Nejad, C; Vicha, J; Marek, R; Patzschke, M; Straka, M, 2015: Unwilling U-U bonding in U-2@C-80: cage-driven metal-metal bonds in di-uranium fullerenes. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17(37), p. 24182 - 24192, doi: 10.1039/c5cp04280a
• Vicha, J; Novotny, J; Straka, M; Repisky, M; Ruud, K; Komorovsky, S; Marek, R, 2015: Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17(38), p. 24944 - 24955, doi: 10.1039/c5cp04214c

2014

• Foroutan-Nejad, C; Vicha, J; Marek, R, 2014: Design of Stereoelectronically Promoted Super Lewis Acids and Unprecedented Chemistry of Their Complexes. CHEMISTRY-A EUROPEAN JOURNAL 20(36), p. 11584 - 11590, doi: 10.1002/chem.201402582
• Yurenko, YP; Novotny, J; Sklenar, V; Marek, R, 2014: Exploring non-covalent interactions in guanine- and xanthine-based model DNA quadruplex structures: a comprehensive quantum chemical approach. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 16(5), p. 2072 - 2084, doi: 10.1039/c3cp53875c
• Vicha, J; Straka, M; Munzarova, ML; Marek, R, 2014: Mechanism of Spin-Orbit Effects on the Ligand NMR Chemical Shift in Transition-Metal Complexes: Linking NMR to EPR. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 10(4), p. 1489 - 1499, doi: 10.1021/ct400726y
• Yurenko, YP; Novotny, J; Mitoraj, MP; Sklenar, V; Michalak, A; Marek, R, 2014: Nucleic Acid Quadruplexes Based on 8-Halo-9-deazaxanthines: Energetics and Noncovalent Interactions in Quadruplex Stems. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 10(12), p. 5353 - 5365, doi: 10.1021/ct5007554
• Badri, Z; Bouzkova, K; Foroutan-Nejad, C; Marek, R, 2014: Origin of the Thermodynamic Stability of the Polymorph IV of Crystalline Barbituric Acid: Evidence from Solid-State NMR and Electron Density Analyses. CRYSTAL GROWTH & DESIGN 14(6), p. 2763 - 2772, doi: 10.1021/cg401899q
• Foroutan-Nejad, C; Marek, R, 2014: Potential energy surface and binding energy in the presence of an external electric field: modulation of anion-pi interactions for graphene-based receptors. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 16(6), p. 2508 - 2514, doi: 10.1039/c3cp52671b
• Novotny, J; Yurenko, YP; Kulhanek, P; Marek, R, 2014: Tailoring the properties of quadruplex nucleobases for biological and nanomaterial applications. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 16(29), p. 15241 - 15248, doi: 10.1039/c4cp00541d
• Foroutan-Nejad, C; Shahbazian, S; Marek, R, 2014: Toward a Consistent Interpretation of the QTAIM: Tortuous Link between Chemical Bonds, Interactions, and Bond/Line Paths. CHEMISTRY-A EUROPEAN JOURNAL 20(32), p. 10140 - 10152, doi: 10.1002/chem.201402177
• Babinsky, M; Fiala, R; Kejnovska, I; Bednarova, K; Marek, R; Sagi, J; Sklenar, V; Vorlickova, M, 2014: Loss of loop adenines alters human telomere d[AG(3)(TTAG(3))(3)] quadruplex folding. NUCLEIC ACIDS RESEARCH 42(22), p. 14031 - 14041, doi: 10.1093/nar/gku1245

2013

• Bouzkova, K; Babinsky, M; Novosadova, L; Marek, R, 2013: Intermolecular Interactions in Crystalline Theobromine as Reflected in Electron Deformation Density and C-13 NMR Chemical Shift Tensors. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 9(6), p. 2629 - 2638, doi: 10.1021/ct400209b
• Vicha, J; Patzschke, M; Marek, R, 2013: A relativistic DFT methodology for calculating the structures and NMR chemical shifts of octahedral platinum and iridium complexes. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 15(20), p. 7740 - 7754, doi: 10.1039/c3cp44440f
• Rouchal, M; Matelova, A; de Carvalho, FP; Bernat, R; Grbic, D; Kuritka, I; Babinsky, M; Marek, R; Cmelik, R; Vicha, R, 2013: Adamantane-bearing benzylamines and benzylamides: novel building blocks for supramolecular systems with finely tuned binding properties towards beta-cyclodextrin. SUPRAMOLECULAR CHEMISTRY 25(6), p. 349 - 361, doi: 10.1080/10610278.2013.783916
• Babinsky, M; Bouzkova, K; Pipiska, M; Novosadova, L; Marek, R, 2013: Interpretation of Crystal Effects on NMR Chemical Shift Tensors: Electron and Shielding Deformation Densities. JOURNAL OF PHYSICAL CHEMISTRY A 117(2), p. 497 - 503, doi: 10.1021/p310967b
• Debnath, M; Dutta, A; Biswas, S; Das, KK; Lee, HM; Vicha, J; Marek, R; Marek, J; Ali, M, 2013: Catalytic oxidation of aromatic hydrocarbons by mono-oxido-alkoxidovanadium(V) complexes of ONNO donor ethylenediamine-bis(phenolate) ligands. POLYHEDRON 63, p. 189 - 198, doi: 10.1016/j.poly.2013.07.013
• Tousek, J; Straka, M; Sklenar, V; Marek, R, 2013: Origin of the Conformational Modulation of the C-13 NMR Chemical Shift of Methoxy Groups in Aromatic Natural Compounds. JOURNAL OF PHYSICAL CHEMISTRY A 117(3), p. 661 - 669, doi: 10.1021/jp310470f
• Standara, S; Kulhanek, P; Marek, R; Straka, M, 2013: Xe-129 NMR chemical shift in Xe@C-60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent. JOURNAL OF COMPUTATIONAL CHEMISTRY 34(22), p. 1890 - 1898, doi: 10.1002/jcc.23334
• Kadam, SS; Maier, L; Kostakis, I; Pouli, N; Tousek, J; Necas, M; Marakos, P; Marek, R, 2013: Synthesis and Tautomerism of Substituted Pyrazolo[4,3-c]pyrazoles. EUROPEAN JOURNAL OF ORGANIC CHEMISTRY 2013(30), p. 6811 - 6822, doi: 10.1002/ejoc.201300606
• Badri, Z; Pathak, S; Fliegl, H; Rashidi-Ranjbar, P; Bast, R; Marek, R; Foroutan-Nejad, C; Ruud, K, 2013: All-Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 9(11), p. 4789 - 4796, doi: 10.1021/ct4007184

2012

• Novotny, J; Kulhanek, P; Marek, R, 2012: Biocompatible Xanthine-Quadruplex Scaffold for Ion-Transporting DNA Channels. JOURNAL OF PHYSICAL CHEMISTRY LETTERS 3(13), p. 1788 - 1792, doi: 10.1021/jz300559w
• Vicha, J; Demo, G; Marek, R, 2012: Platinum-Modified Adenines: Unprecedented Protonation Behavior Revealed by NMR Spectroscopy and Relativistic Density-Functional Theory Calculations. INORGANIC CHEMISTRY 51(3), p. 1371 - 1379, doi: 10.1021/ic201595e

2011

• Valentova, M; Marek, R; Svajdlenka, E; Kubinova, R; Suchy, V, 2011: A new isoflavanone from Iresine herbstii. FITOTERAPIA 82(2), p. 272 - 275, doi: 10.1016/j.fitote.2010.10.010
• Kolman, V; Khan, MSA; Babinsky, M; Marek, R; Sindelar, V, 2011: Supramolecular Shuttle Based on Inclusion Complex between Cucurbit[6]uril and Bispyridinium Ethylene. ORGANIC LETTERS 13(23), p. 6148 - 6151, doi: 10.1021/ol2023888
• Dutta, A; Jana, AD; Gangopadhyay, S; Das, KK; Marek, J; Marek, R; Brus, J; Ali, M, 2011: Unprecedented pi center dot center dot center dot pi interaction between an aromatic ring and a pseudo-aromatic ring formed through intramolecular H-bonding in a bidentate Schiff base ligand: crystal structure and DFT calculations. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13(35), p. 15845 - 15853, doi: 10.1039/c1cp21047e
• Pawlak, T; Munzarova, ML; Pazderski, L; Marek, R, 2011: Validation of Relativistic DFT Approaches to the Calculation of NMR Chemical Shifts in Square-Planar Pt2+ and Au3+ Complexes. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 7(12), p. 3909 - 3923, doi: 10.1021/ct200366n
• Standara, S; Kulhanek, P; Marek, R; Hornicek, J; Bour, P; Straka, M, 2011: Simulations of Xe-129 NMR chemical shift of atomic xenon dissolved in liquid benzene. THEORETICAL CHEMISTRY ACCOUNTS 129(42127), p. 677 - 684, doi: 10.1007/s00214-011-0930-z
• Malinakova, K; Novosadova, L; Pipiska, M; Marek, R, 2011: Chemical Shift Tensors in Isomers of Adenine: Relation to Aromaticity of Purine Rings?. CHEMPHYSCHEM 12(2), p. 379 - 388, doi: 10.1002/cphc.201000657
• Standara, S; Bouzkova, K; Straka, M; Zacharova, Z; Hocek, M; Marek, J; Marek, R, 2011: Interpretation of substituent effects on C-13 and N-15 NMR chemical shifts in 6-substituted purines. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13(35), p. 15854 - 15864, doi: 10.1039/c1cp20680j
• Hosek, J; Bartos, M; Chudik, S; Dall´Acqua, S; Innocenti, G; Kartal, M; Kokoska, L; Kollar, P; Kutil, Z; Landa, P; Marek, R; Zavalova, V; Zemlicka, M; Smejkal, K, 2011: Natural Compound Cudraflavone B Shows Promising Anti-inflammatory Properties in Vitro. JOURNAL OF NATURAL PRODUCTS 74(4), p. 614 - 619, doi: 10.1021/np100638h
• Vicha, R; Rouchal, M; Kozubkova, Z; Kuritka, I; Marek, R; Branna, P; Cmelik, R, 2011: Novel adamantane-bearing anilines and properties of their supramolecular complexes with beta-cyclodextrin. SUPRAMOLECULAR CHEMISTRY 23(10), p. 663 - 677, doi: 10.1080/10610278.2011.593628
• Kolman, V; Babinsky, M; Kulhanek, P; Marek, R; Sindelar, V, 2011: Redistribution of electron density in pyridinium and pyrazinium guests induced by complexation with cucurbit[6]uril. NEW JOURNAL OF CHEMISTRY 35(12), p. 2854 - 2859, doi: 10.1039/c1nj20631a

2010

• Malinakova, K; Novosadova, L; Lahtinen, M; Kolehmainen, E; Brus, J; Marek, R, 2010: C-13 Chemical Shift Tensors in Hypoxanthine and 6-Mercaptopurine: Effects of Substitution, Tautomerism, and Intermolecular Interactions. JOURNAL OF PHYSICAL CHEMISTRY A 114(4), p. 1985 - 1995, doi: 10.1021/jp9100619
• Maier, L; Solomek, T; Pipiska, M; Kriz, Z; Necas, M; Marek, R, 2010: Structural study of 8-azole derivatives of protoberberine alkaloids experimental and quantum chemical approach. TETRAHEDRON 66(47), p. 9277 - 9285, doi: 10.1016/j.tet.2010.09.030
• Standara, S; Malinakova, K; Marek, R; Marek, J; Hocek, M; Vaara, J; Straka, M, 2010: Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 12(19), p. 5126 - 5139, doi: 10.1039/b921383j
• Sievanen, E; Tousek, J; Lunerova, K; Marek, J; Jankovska, D; Dvorska, M; Marek, R, 2010: Structural studies of homoisoflavonoids: NMR spectroscopy, X-ray diffraction, and theoretical calculations. JOURNAL OF MOLECULAR STRUCTURE 979(1 III), p. 172 - 179, doi: 10.1016/j.molstruc.2010.06.021
• Smejkal, K; Svacinova, J; Slapetova, T; Schneiderova, K; Dall´Acqua, S; Innocenti, G; Zavalova, V; Kollar, P; Chudik, S; Marek, R; Julinek, O; Urbanova, M; Kartal, M; Csollei, M; Dolezal, K, 2010: Cytotoxic Activities of Several Geranyl-Substituted Flavanones. JOURNAL OF NATURAL PRODUCTS 73(4), p. 568 - 572, doi: 10.1021/np900681y
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• Relativistické efekty v paramagnetické NMR spektroskopii (RELMAG), Grantová agentura ČR, 2021 - 2023
• Počítačový design a vlastnosti magnetických molekulárních materiálů, , 2021 - 2022
• Enkapsulace potenciálních metaloléčiv do supramolekulárních klecí, Ministerstvo školství, mládeže a tělovýchovy ČR, 2019 - 2021
• Relativistic Effects in NMR Spectroscopy, Masarykova univerzita, 2019 - 2020
• Advanced carbon@MOF composites for gas storage and separation (5SA15060), Jihomoravský kraj, 2017 - 2020
• Relativistic Effects in Molecular Materials Based on Gold Complexes: Catalytic Activity, Proton Transfer, and NMR Properties (8X17009), Ministerstvo školství, mládeže a tělovýchovy ČR, 2017 - 2018
• Pokročilé nosiče platinových léčiv (GA16-05961S), Grantová agentura ČR, 2016 - 2018
• Struktura a vlastnosti paramagnetických komplexů ruthenia pro návrh nových protirakovinných léčiv (GA15-09381S), Grantová agentura ČR, 2015 - 2017
• SUPRAMOL - Structural analysis of supramolecular systems: The synergy between theoretical and experimental methods (7F16002), Ministerstvo školství, mládeže a tělovýchovy ČR, 2016 - 2017
• Struktura a dynamika komplexů přechodných kovů a jejich interakce s kavitandy, Grantová agentura ČR, 2012 - 2014
• NMR spektroskopie pevného stavu organických molekul, polymorfů, solvátů a komplexů, Grantová agentura ČR, 2011 - 2013