List of works - Peter Hrobárik

13C NMR Shifts as an Indicator of U-C Bond Covalency in Uranium(VI) Acetylide Complexes: An Experimental and Computational Study

scientific article published on 08 March 2019

A Ketimide-Stabilized Palladium Nanocluster with a Hexagonal Aromatic Pd7 Core

scientific article published on 08 January 2020

A Relativistic Quantum-Chemical Analysis of the trans Influence on (1)H NMR Hydride Shifts in Square-Planar Platinum(II) Complexes.

scientific article published on 16 July 2015

A rare uranyl(VI)-alkyl ate complex [Li(DME)1.5]2[UO2(CH2SiMe3)4] and its comparison with a homoleptic uranium(VI)-hexaalkyl.

scientific article published on 12 February 2013

Benzothiazole-based fluorophores of donor-pi-acceptor-pi-donor type displaying high two-photon absorption.

scientific article published in May 2010

Benzothiazoles with tunable electron-withdrawing strength and reverse polarity: a route to triphenylamine-based chromophores with enhanced two-photon absorption.

scientific article published on 3 October 2011

Completing the Heterocubane Family [CpAlE]4 (E = O, S, Se, and Te) by Selective Oxygenation and Sulfuration of [CpAl]4: Density Functional Theory Calculations of [CpAlE]4 and Reactivity of [CpAlO]4 toward Hydrolysis.

scientific article

Computational studies of EPR parameters for paramagnetic molybdenum complexes. II. Larger MoV systems relevant to molybdenum enzymes.

scientific article published on 29 August 2007

Cooperative Al-H Bond Activation in DIBAL-H: Catalytic Generation of an Alumenium-Ion-Like Lewis Acid for Hydrodefluorinative Friedel-Crafts Alkylation.

scientific article published on 6 October 2017

Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: validation on 3d metallocenes

scientific article published on 01 January 2007

Four-Component Relativistic Density Functional Calculations of EPR Parameters for Model Complexes of Tungstoenzymes

scientific article published on 27 October 2017

Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin-Orbit Effects.

scientific article published on 4 December 2015

Giant spin-orbit effects on (1)H and (13)C NMR shifts for uranium(vi) complexes revisited: role of the exchange-correlation response kernel, bonding analyses, and new predictions.

scientific article published on 26 October 2016

Giant spin-orbit effects on NMR shifts in diamagnetic actinide complexes: guiding the search of uranium(VI) hydride complexes in the correct spectral range.

scientific article published on 28 September 2012

Insight into the Mechanism of Carbonyl Hydrosilylation Catalyzed by Brookhart’s Cationic Iridium(III) Pincer Complex

scientific article published on 06 May 2014

Insights into trans-Ligand and Spin-Orbit Effects on Electronic Structure and Ligand NMR Shifts in Transition-Metal Complexes.

scientific article published on 24 March 2017

Is Allred's [Hg(cyclam)]3+ a true mercury(III) complex?

scientific article published on 01 January 2008

Jacobsen's catalyst for hydrolytic kinetic resolution: structure elucidation of paramagnetic Co(III) salen complexes in solution via combined NMR and quantum chemical studies

scientific article published on 01 April 2009

Mechanism of the cooperative Si-H bond activation at Ru-S bonds

scientific article published on 18 May 2015

Molecular Thorium Compounds with Dichalcogenide Ligands: Synthesis, Structure, 77Se NMR Study, and Thermolysis

scientific article published on 12 November 2018

Paramagnetic NMR of Phenolic Oxime Copper Complexes: A Joint Experimental and Density Functional Study.

scientific article published on 6 September 2016

Quadrupolar benzobisthiazole-cored arylamines as highly efficient two-photon absorbing fluorophores.

scientific article published on 4 December 2014

Relativistic Four-Component DFT Calculations of1H NMR Chemical Shifts in Transition-Metal Hydride Complexes: Unusual High-Field Shifts Beyond the Buckingham–Stephens Model

scientific article (publication date: 9 June 2011)

Si-H Bond Activation with Bullock's Cationic Tungsten(II) Catalyst: CO as Cooperating Ligand

scientific article published on 15 November 2019

Synthesis and Characterization of a Linear, Two-Coordinate Pt(II) Ketimide Complex

scientific article published on 11 November 2019

Synthesis, structure and bonding of hexaphenyl thorium(IV): observation of a non-octahedral structure.

scientific article published on 16 November 2015

The family of ferrocene-stabilized silylium ions: synthesis, 29Si NMR characterization, Lewis acidity, substituent scrambling, and quantum-chemical analyses.

scientific article published on 21 October 2013

The impact of the pi-electron conjugation on (15)N, (13)C and (1)H NMR chemical shifts in push-pull benzothiazolium salts. Experimental and theoretical study.