Prof. Radek Marek, Ph.D.

2017

• BORA, P. L; NOVAK, M; NOVOTNY, J; FOROUTAN-NEJAD, C; MAREK, R, 2017:Supramolecular Covalence in Bifurcated Chalcogen Bonding. CHEMISTRY-A EUROPEAN JOURNAL
• 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.
• 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.
• 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
• 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.

2016

• 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.
• 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.
• 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.
• 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.
• 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.
• 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.
• 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.
• 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.
• 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.

2014

• 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.
• 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.
• 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.
• 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.
• 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.
• 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.
• 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.

2013

• 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.
• 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.
• 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.
• 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.

2012

• 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.