Peter Hrobárik

发表

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

M. Kaupp, T. Stahl, Y. Ohki, 2015, Chemical science.

Relativistic two-component calculations of electronic g-tensor for oxo-molybdenum(V) and oxo-tungsten(V) complexes: The important role of higher-order spin-orbit contributions

M. Kaupp, O. Malkina, V. G. Malkin, 2009 .

Excited State and Injection Dynamics of Triphenylamine Sensitizers Containing a Benzothiazole Electron-Accepting Group on TiO 2 and Al 2 O 3 Thin Films

E. Vauthey, E. Stathatos, M. Fakis, 2014 .

Molecular Engineering of Benzothiazolium Salts with Large Quadratic Hyperpolarizabilities: Can Auxiliary Electron-Withdrawing Groups Enhance Nonlinear Optical Responses?

K. Clays, P. Kasák, V. Arion, 2010 .

Thorium Cubanes-Synthesis, Solid-State and Solution Structures, Thermolysis, and Chalcogen Exchange Reactions.

T. Emge, Peter Hrobárik, J. Brennan, 2018, Inorganic chemistry.

Solvent-Acidity-Driven Change in Photophysics and Significant Efficiency Improvement in Dye-Sensitized Solar Cells of a Benzothiazole-Derived Organic Sensitizer

E. Stathatos, M. Fakis, Peter Hrobárik, 2018, The Journal of Physical Chemistry C.

Investigations on the Spin States of Two Mononuclear Iron(II) Complexes Based on N-Donor Tridentate Schiff Base Ligands Derived from Pyridine-2,6-Dicarboxaldehyde

W. Linert, Peter Hrobárik, M. Ruben, 2022, Inorganics.

Relativistic four-component DFT calculations of 1H NMR chemical shifts in transition-metal hydride complexes: unusual high-field shifts beyond the Buckingham-Stephens model.

F. Meier, M. Kaupp, M. Repiský, 2011, The journal of physical chemistry. A.

Assessment of higher-order spin–orbit effects on electronic g-tensors of d1 transition-metal complexes by relativistic two- and four-component methods

M. Kaupp, M. Repiský, S. Komorovsky, 2011 .

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

M. Kaupp, O. Malkina, V. G. Malkin, 2007, The Journal of chemical physics.

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

Guang Wu, Peter Hrobárik, P. L. Damon, 2020, Inorganic chemistry.

Hydride Transfer to Gold: Yes or No? Exploring the Unexpected Versatility of Au···H-M Bonding in Heterobimetallic Dihydrides.

S. Coles, Peter Hrobárik, M. Bochmann, 2020, Chemistry.

Computational study of bonding trends in the metalloactinyl series EThM and MThM' (E = N - , O, F + ; M, M' = Ir - , Pt, Au + )

M. Straka, P. Pyykkö, Peter Hrobárik, 2006 .

Spin state of two mononuclear iron(II) complexes of a tridentate bis(imino)pyridine N-donor ligand: Experimental and theoretical investigations

R. Clérac, Nathan J. Yutronkie, Peter Hrobárik, 2022, Polyhedron.

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

S. Riedel, M. Kaupp, Peter Hrobárik, 2008, Angewandte Chemie.

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

Guang Wu, Peter Hrobárik, P. L. Damon, 2019, Inorganic chemistry.

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

Peter Hrobárik, H. Klare, M. Oestreich, 2019, Journal of the American Chemical Society.

Synthesis, Thermochemistry, Bonding, and 13C NMR Chemical Shift Analysis of a Phosphorano-Stabilized Carbene of Thorium

Guang Wu, Peter Hrobárik, Trevor W. Hayton, 2017 .

Insight into the mechanism of carbonyl hydrosilylation catalyzed by Brookhart's cationic iridium(III) pincer complex.

M. Kaupp, Peter Hrobárik, H. Klare, 2014, Journal of the American Chemical Society.

One-Pot Reductive Methylation of Nitro- and Amino-Substituted (Hetero)Aromatics with DMSO/HCOOH: Concise Synthesis of Fluorescent Dimethylamino-Functionalized Bibenzothiazole Ligands with Tunable Emission Color upon Complexation.

Peter Hrobárik, E. Rakovský, Jela Nociarová, 2022, The Journal of organic chemistry.

Unlocking Structural Diversity in Gold(III) Hydrides: Unexpected Interplay of cis/trans-Influence on Stability, Insertion Chemistry, and NMR Chemical Shifts

I. Chambrier, Peter Hrobárik, M. Bochmann, 2018, Journal of the American Chemical Society.

Donor–π-acceptor benzothiazole-derived dyes with an extended heteroaryl-containing conjugated system: synthesis, DFT study and antimicrobial activity

M. Zając, Peter Hrobárik, P. Magdolen, 2008 .

The impact of the π‐electron conjugation on 15N, 13C and 1H NMR chemical shifts in push–pull benzothiazolium salts. Experimental and theoretical study

O. Malkina, Peter Hrobárik, P. Zahradník, 2007 .

Preparation of novel push-pull benzothiazole derivatives with reverse polarity: compounds with potential non-linear optic application.

Peter Hrobárik, P. Zahradník, I. Sigmundová, 2004 .

Computational design of benzothiazole-derived push–pull dyes with high molecular quadratic hyperpolarizabilities

W. Fabian, Peter Hrobárik, P. Zahradník, 2004 .

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

M. Fakis, Peter Hrobárik, P. Persephonis, 2011, The Journal of organic chemistry.

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

M. Kaupp, N. Schlörer, Peter Hrobárik, 2009, Journal of the American Chemical Society.

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

T. Emge, Peter Hrobárik, J. Brennan, 2018, Inorganic chemistry.

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

Guang Wu, Peter Hrobárik, Trevor W. Hayton, 2016, Chemical communications.

Completing the Heterocubane Family [Cp*AlE]4 (E = O, S, Se, and Te) by Selective Oxygenation and Sulfuration of [Cp*Al]4: Density Functional Theory Calculations of [Cp*AlE]4 and Reactivity of [Cp*AlO]4 toward Hydrolysis.

T. Braun, M. Kaupp, Peter Hrobárik, 2016, Inorganic chemistry.

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

M. Kaupp, Peter Hrobárik, A. Greif, 2017, Chemistry.

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

Peter Hrobárik, M. Oestreich, E. Irran, 2017, Journal of the American Chemical Society.

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

M. Kaupp, Peter Hrobárik, Veronika Hrobáriková, 2012, Angewandte Chemie.

A heterobimetallic approach to stabilize the elusive disulfur radical trianion ("subsulfide") S2(·3-).

F. Meier, M. Driess, M. Kaupp, 2013, Chemistry.

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

D. Dawson, S. Ashbrook, M. Bühl, 2016, Chemistry.

Use of (77)Se and (125)Te NMR Spectroscopy to Probe Covalency of the Actinide-Chalcogen Bonding in [Th(En){N(SiMe3)2}3](-) (E = Se, Te; n = 1, 2) and Their Oxo-Uranium(VI) Congeners.

Guang Wu, Peter Hrobárik, Trevor W. Hayton, 2016, Journal of the American Chemical Society.

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

M. Kaupp, Peter Hrobárik, Sebastian Gohr, 2017, The journal of physical chemistry. A.

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

P. Carroll, T. Cheisson, E. Schelter, 2019, Inorganic chemistry.

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

M. Kaupp, Peter Hrobárik, M. Oestreich, 2013, Chemistry.

Exploring Solvent and Substituent Effects on the Excited State Dynamics and Symmetry Breaking of Quadrupolar Triarylamine End-Capped Benzothiazole Chromophores by Femtosecond Spectroscopy.

G. Cerullo, M. Fakis, M. Maiuri, 2022, The journal of physical chemistry. B.

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

M. Kaupp, J. Autschbach, Peter Hrobárik, 2016, Physical chemistry chemical physics : PCCP.

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

M. Kaupp, Peter Hrobárik, Trevor W. Hayton, 2013, Angewandte Chemie.

Ein neutrales 1,4‐Diborabenzol als π‐Ligand in Actinoidkomplexen

T. Kupfer, M. Kaupp, H. Braunschweig, 2020 .

Stable Actinide π Complexes of a Neutral 1,4‐Diborabenzene

T. Kupfer, M. Kaupp, H. Braunschweig, 2020, Angewandte Chemie.

[TeX3]+ Cations Stabilized by the Weakly Coordinating [Al(ORF)4]− Anion: FIR Spectra, Raman Spectra, and Evaluation of an Abnormal Halogen Dependence of the 125Te NMR Chemical Shifts

I. Krossing, M. Kaupp, N. Trapp, 2012 .

Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts

Roberto Di Remigio, K. Ruud, L. Frediani, 2017 .

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

K. Ruud, M. Repiský, S. Komorovsky, 2016 .

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.

K. Ruud, M. Kaupp, M. Repiský, 2015, The journal of physical chemistry. A.

A time resolved fluorescence and quantum chemical study of the solar cell sensitizer D149

E. Stathatos, M. Fakis, Peter Hrobárik, 2013 .

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

M. Fakis, P. Kasák, Peter Hrobárik, 2014, Organic letters.

Oxidative C-H Homocoupling of Push-Pull Benzothiazoles: An Atom-Economical Route to Highly Emissive Quadrupolar Arylamine-Functionalized 2,2'-Bibenzothiazoles with Enhanced Two-Photon Absorption.

M. Fakis, Peter Hrobárik, R. Gyepes, 2021, Organic letters.

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

M. Fakis, P. Gajdoš, Peter Hrobárik, 2010, The Journal of organic chemistry.

Direct Iodination of Electron-Deficient Benzothiazoles: Rapid Access to Two-Photon Absorbing Fluorophores with Quadrupolar D-π-A-π-D Architecture and Tunable Heteroaromatic Core.

M. Fakis, Peter Hrobárik, I. Polyzos, 2021, Organic letters.

Computational studies of electron paramagnetic resonance parameters for paramagnetic molybdenum complexes. 1. Method validation on small and medium-sized systems.

M. Kaupp, Peter Hrobárik, J. Fritscher, 2007, The journal of physical chemistry. B.

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

M. Kaupp, J. Autschbach, A. Arbuznikov, 2015, Inorganic chemistry.

Understanding structure and bonding in early actinide 6d(0)5f0 MX6q (M = Th-Np; X = H, F) complexes in comparison with their transition metal 5d0 analogues.

M. Straka, M. Kaupp, Peter Hrobárik, 2005, Journal of the American Chemical Society.