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List of works by Sonja Herres-Pawlis

(Guanidine)copper complexes: structural variety and application in bioinorganic chemistry and catalysis

scientific article published in January 2011

A Comprehensive Study of Copper Guanidine Quinoline Complexes: Predicting the Activity of Catalysts in ATRP with DFT.

scientific article published on 9 August 2016

A Library of Peralkylated Bis-guanidine Ligands for Use in Biomimetic Coordination Chemistry

scientific article published in November 2005

A Single Sign-On Infrastructure for Science Gateways on a Use Case for Structural Bioinformatics

A conformationally flexible dinuclear Pt(II) complex with differential behavior of its two states toward quadruplex DNA.

scientific article published on 12 July 2013

Addressing Hydrogen Bonding Motifs by Suited Substitution of Thioureas

scientific article published in May 2016

Antimony(iii) and bismuth(iii) amides containing pendant N-donor groups – a combined experimental and theoretical study

scientific article published in 2015

Atmospheric pressure photo-ionization mass spectrometry for the detection of labile end groups in poly(styrene)

scientific article published in May 2017

Außergewöhnliche Donoren und synthetische Vielfalt: Guanidine

scientific article published in January 2009

Bidentate guanidine ligands with ethylene spacer in copper-dioxygen chemistry: Structural characterization of bis(μ-hydroxo) dicopper complexes

scientific article published in August 2011

Biomimetic Hydroxylation Catalysis Through Self-Assembly of a Bis(pyrazolyl)methane Copper-Peroxo Complex

scientific article published on 22 December 2014

Bis(pyrazolyl)methane Copper Complexes as Robust and Efficient Catalysts for Sonogashira Couplings

scientific article published on 29 October 2015

Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory

scientific article published on 8 January 2013

Catalytic phenol hydroxylation with dioxygen: extension of the tyrosinase mechanism beyond the protein matrix

scientific article published on 22 April 2013

Catching an entatic state--a pair of copper complexes

scholarly article by Alexander Hoffmann et al published 3 January 2014 in Angewandte Chemie International Edition

Challenges and Modifications for Creating a MoSGrid Science Gateway for US and European Infrastructures

scientific article published in June 2015

Characterization of the optically excited state of a bis (μ-oxo)-dicopper(III) species mimicking the hemocyanin and tyrosinase active sites

scientific article published in November 2009

Copper Guanidinoquinoline Complexes as Entatic State Models of Electron-Transfer Proteins

scientific article published on 29 August 2017

Copper(I) Complexes with Thiourea Derivatives as Ligands: Revealing Secrets of Their Bonding Scheme

scientific article published on 3 March 2017

Copper(I) Thiolate Heteroadamantane Cage Structures with Relevance to Metalloproteins

scientific article published on 13 July 2016

Corrigendum: Highly Active N,O Zinc Guanidine Catalysts for the Ring-Opening Polymerization of Lactide

scientific article published on 14 November 2017

Cover Feature: Next Generation of Guanidine Quinoline Copper Complexes for Highly Controlled ATRP: Influence of Backbone Substitution on Redox Chemistry and Solubility (Eur. J. Inorg. Chem. 27/2018)

scientific article published on 27 June 2018

Decay kinetics of sensitive bioinorganic species in a SuperFocus mixer at ambient conditions

scientific article published in 2016

Designed To React: Terminal Copper Nitrenes and Their Application in Catalytic C-H Aminations

scientific article published on 19 June 2018

Detection of Copper Bisguanidine NO Adducts by UV-vis Spectroscopy and a SuperFocus Mixer

scientific article published on 7 July 2017

Di-μ-fluoro-bis[(acetonitrile){N,N′-bis[(dimethylamino)(morpholino)methylene]propane-1,3-diamine}copper(II)] bis(hexafluorophosphate): the first di-μ-fluoro-bridged dicopper bisguanidine compound

scientific article published on 11 August 2006

Digitalizing the Chemical Landscape:

scientific article published on 7 September 2023

Direct Electrochemical Synthesis of an Unusual Complex Salt: Almost Structural Identity - Different Charge

scientific article published on 2 January 2017

Dissecting the role of guanidine copper complexes in atom transfer radical polymerization by density functional theory

Dissection of Different Donor Abilities Within Bis(pyrazolyl)pyridinylmethane Transition Metal Complexes

scientific article published on 9 April 2013

Donor-driven conformational flexibility in a real-life catalytic dicopper(ii) peroxo complex.

scientific article published on 21 December 2015

Dual oxidase/oxygenase reactivity and resonance Raman spectra of {Cu3O2} moiety with perfluoro-t-butoxide ligands

scientific article published on 01 May 2019

Effective Ligand Design: Zinc Complexes with Guanidine Hydroquinoline Ligands for Fast Lactide Polymerization and Chemical Recycling

scientific article published in 2022

Efficient Biomimetic Hydroxylation Catalysis with a Bis(pyrazolyl)imidazolylmethane Copper Peroxide Complex.

scientific article

Enhanced catalytic activity of copper complexes in microgels for aerobic oxidation of benzyl alcohols

scientific article published on 01 May 2020

Expansion of Quantum Chemical Metadata for Workflows in the MoSGrid Science Gateway

scientific article published in June 2014

Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State

scientific article published on 4 November 2016

Extending the Family of N-Heterocyclic Heavy Carbene Analogues: Synthesis and Crystal and Molecular Structures of MeN[CH2C(O)N(R)]2Sn (R = Me2NCH2CH2, PhCH2, Me3CCH2)

scientific article published on 16 July 2013

Formation of hybrid guanidine-stabilized bis(μ-oxo)dicopper cores in solution: Electronic and steric perturbations.

scientific article published on 22 October 2015

From Pseudo-octahedral to Pseudo-trigonal Bipyramidal Configuration: Syntheses and Molecular Structures of 4-t-Bu-2,6-[(EtO)2P(O)]2C6H2BiCl2and [1(Bi),3(P)-Bi(Cl)OP(O)(OEt)-5-t-Bu-7-P(O)(OEt)2]C6H2

scientific article published on 10 October 2011

Gathering requirements for advancing simulations in HPC infrastructures via science gateways

scientific article published in May 2018

Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†

scientific article published on 2 October 2013

Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: insights from TD-DFT and many-body perturbation theory (part II).

scientific article published on 25 September 2014

Guanidines strike back: Exceptional Substrate Diversity in Oxygenation Reactions Catalyzed by a Bis(µ-oxo) Copper Complex

scientific article published on 27 February 2020

Hand in Hand: Experimental and Theoretical Investigations into the Reactions of Copper(I) Mono- and Bis(guanidine) Complexes with Dioxygen

scientific article published on 12 September 2016

Heterolepic β-Ketoiminate Zinc Phenoxide Complexes as Efficient Catalysts for the Ring Opening Polymerization of Lactide

scientific article published on 04 July 2019

Heteroleptic Organostannylenes and an Organoplumbylene Bearing Phosphorus-Containing Pincer-Type Ligands - Structural Variations and Insights into the Configurational Stability

scientific article published on 29 December 2010

Highly Active N,O Zinc Guanidine Catalysts for the Ring-Opening Polymerization of Lactide.

scientific article published on 5 August 2017

Hiking on the potential energy surface of a functional tyrosinase model – implications of singlet, broken-symmetry and triplet description

scientific article published in 2014

Homolytic, Heterolytic, Mesolytic - As You Like It: Steering the Cleavage of a HC(sp3 )-C(sp3 )H Bond in Bis(1H-2,1-benzazaborole) Derivatives.

scientific article published on 13 September 2016

Imaging of copper oxygenation reactions in a bubble flow

scientific article published on 17 May 2018

Implications of Guanidine Substitution on Copper Complexes as Entatic-State Models

scientific article published on 11 August 2016

Implications of Guanidine Substitution on Copper Complexes as Entatic-State Models

scientific article published in October 2016

Insights into Copper-Poly(pyrazolyl)methane-Catalyzed Reactions for Organic Transformations

scientific article published on 18 October 2016

Insights into Different Donor Abilities in Bis(pyrazolyl)pyridinylmethane Transition Metal Complexes

scientific article published on 20 March 2014

Insights into the Intramolecular Donor Stabilisation of Organostannylene Palladium and Platinum Complexes: Syntheses, Structures and DFT Calculations

scientific article published on 27 March 2013

Insights into the influence of dispersion correction in the theoretical treatment of guanidine-quinoline copper(I) complexes

scientific article published on 14 August 2014

Interim Report NFDI4Chem 2023

scientific article published on 4 July 2024

Interplay of Spin Crossover and Coordination-Induced Spin State Switch for Iron Bis(pyrazolyl)methanes in Solution

scientific article published on 01 October 2020

Intramolecularly Coordinated Organotin Tellurides: Stable or Unstable?

scientific article published on 29 February 2012

Intramolecularly Coordinated [{2,6-(Me2NCH2)2C6H3}SnII]+: A Strong σ Donor for PtII

scientific article published on 18 May 2011

Iron(II) and Zinc(II) Complexes with Tetradentate Bis(pyrazolyl)methane Ligands as Catalysts for the Ring-Opening Polymerisation ofrac-Lactide

Katalysatoren für die Produktion von Biokunststoffen

scientific article published on 22 June 2016

Lactide Polymerisation with Complexes of Neutral N-Donors - New Strategies for Robust Catalysts

scientific article published on 18 January 2012

Lactide polymerisation with air-stable and highly active zinc complexes with guanidine-pyridine hybrid ligands

scientific article published in January 2009

Less is more: three-coordinate c,n-chelated distannynes and digermynes.

scientific article

Low temperature syntheses and reactivity of Cu2O2 active-site models

scientific article

Managing Complexity in Distributed Data Life Cycles Enhancing Scientific Discovery

scientific article published in August 2015

Mechanism of the living lactide polymerization mediated by robust zinc guanidine complexes

scientific article published on 12 January 2011

Mechanistic studies on the ring-opening polymerisation of D,L-lactide with zinc guanidine complexes

Meta-Metaworkflows for Combining Quantum Chemistry and Molecular Dynamics in the MoSGrid Science Gateway

scientific article published in June 2014

Metadata Management in the MoSGrid Science Gateway - Evaluation and the Expansion of Quantum Chemistry Support

scientific article published on 21 March 2016

MoSGrid – a molecular simulation grid as a new tool in computational chemistry, biology and material science.

scientific article published on 19 April 2011

MoSGrid: efficient data management and a standardized data exchange format for molecular simulations in a grid environment.

scientific article

Molecular simulation grid.

scientific article published on 19 April 2011

Multi-layer Meta-metaworkflows for the Evaluation of Solvent and Dispersion Effects in Transition Metal Systems Using the MoSGrid Science Gateways

scientific article published in June 2015

Multi-level meta-workflows: new concept for regularly occurring tasks in quantum chemistry

scientific article (publication date: 2016)

N,N,N′,N′-Tetraethylchloroformamidinium chloride, the first acyclic diaminocarbene–Cl2 adduct

scientific article published in October 2006

N-Donor Competition in Iron Bis(chelate) Bis(pyrazolyl)pyridinylmethane Complexes

NFDI4Chem - Towards a National Research Data Infrastructure for Chemistry in Germany

scientific article published on 26 June 2020

NFDI4Chem: Shaping a Digital and Cultural Change in Chemistry

scientific article published on 17 July 2019

Neue aromatische Bisguanidin-Kupfer-Komplexe und ihre Anwendung in der ATRP / New Aromatic Bisguanidine Copper Complexes and Their Application in ATRP

scientific article published in May 2014

New Challenge for Classics: Neutral Zinc Complexes Stabilised by 2,2’-Bipyridine and 1,10-Phenanthroline and Their Application in the Ring-Opening Polymerisation of Lactide

scientific article published on 8 December 2009

New Guanidine-Pyridine Copper Complexes and Their Application in ATRP

scientific article published in April 2014

New Kids in Lactide Polymerization: Highly Active and Robust Iron Guanidine Complexes as Superior Catalysts

scientific article published on 19 March 2019

New insights into the lactide polymerisation with neutral N-donor stabilised zinc complexes: Comparison of imidazolin-2-imine vs. guanidine complexes

scientific article published in February 2010

New stereocontrol on the block

scientific article published on 01 February 2020

Next Generation of Guanidine Quinoline Copper Complexes for Highly Controlled ATRP: Influence of Backbone Substitution on Redox Chemistry and Solubility

scientific article published on 21 June 2018

Next Generation of Zinc Bisguanidine Polymerization Catalysts towards Highly Crystalline, Biodegradable Polyesters

scientific article published on 20 September 2020

Novel Synthetic Strategy towards the Efficient Synthesis of Substituted Bis(pyrazolyl)(2-pyridyl)methane Ligands

scientific article published on 8 June 2010

Novel Tin(IV) Complexes with the Hybrid Guanidine Ligand DMEGqu

scientific article published in June 2013

On the Way to a Trisanionic {Cu3 O2 } Core for Oxidase Catalysis: Evidence of an Asymmetric Trinuclear Precursor Stabilized by Perfluoropinacolate Ligands.

scientific article published on 25 February 2017

Optical response of the Cu2 S2 diamond core in Cu2II(NGuaS)2 Cl2.

scientific article

Oxalic Amidines - Protonation Studies and Activity in Lactide Polymerisation

scientific article published on 13 November 2012

Oxygen Activation by Copper Complexes with an Aromatic Bis(guanidine) Ligand

scientific article published on 21 July 2017

Oxygen sensing by fluorescence quenching of [Cu(btmgp)I]

scientific article published in October 2010

Palladium(II)-Catalyzed Cycloisomerization of Substituted 1,5-Hexadienes: A Combined Experimental and Computational Study on an Open and an Interrupted Hydropalladation/Carbopalladation/β-Hydride Elimination (HCHe) Catalytic Cycle

scientific article published on 11 May 2012

Performance studies on distributed virtual screening

scientific article

Phenolate hydroxylation in a bis(mu-oxo)dicopper(III) complex: lessons from the guanidine/amine series

scientific article published on January 2009

Quantum chemical meta-workflows in MoSGrid

scientific article published on 21 May 2014

Rare examples of base pairing via a protonated pyridine N atom in two salts of N2,N6-bis(1,3-dimethylimidazolin-2-ylidene)pyridine-2,6-diamine

scientific article published on 9 April 2008

Rational syntheses and serendipity: the compounds [LSnPtCl2(SMe2)]2, [{LSnPtCl(SMe2)}2SnCl2], [(LSn)3(PtCl2)(PtClSnCl){LSn(Cl)OH}] and [O(SnCl)2(SnL)2] with L = MeN(CH2CMe2O)2.

scientific article published on 31 January 2018

Reaction Systems for Bubbly Flows

scientific article published on 24 May 2018

Reactive Bubbly Flows

scientific article published on 21 July 2017

Reactivity of 2,2′-Bis(2N-(1,1′,3,3′-tetramethyl-guanidino))diphenylene-amine with CuI and [Cu(MeCN)4][PF6]: Benzimidazole Formation vs. Cu Oxidation

scientific article published in July 2009

Reactivity of Zinc Halide Complexes Containing Camphor-Derived Guanidine Ligands with Technical rac-Lactide

scientific article published on 30 November 2017

Record Broken: A Copper Peroxide Complex with Enhanced Stability and Faster Hydroxylation Catalysis

scientific article

Relativistic effects at the Cu2O2 core - a density functional theory study

scientific article published on 27 September 2017

Robust Guanidine Metal Catalysts for the Ring-Opening Polymerization of Lactide under Industrially Relevant Conditions

scientific article published on 01 May 2020

Science gateways - leveraging modeling and simulations in HPC infrastructures via increased usability

Simple is best: Diamine zinc complexes as unexpected catalysts in lactide polymerisation

scientific article published in January 2013

Stabilisation of a Highly Reactive Bis(μ-oxo)dicopper(III) Species at Room Temperature by Electronic and Steric Constraint of an Unconventional Nitrogen Donor Ligand

scientific article published on 7 September 2009

Stabilization of an Intramolecularly Coordinated Stannylidenium Cation

scientific article published on 16 May 2012

Standards-based metadata management for molecular simulations

scientific article published on 4 September 2013

Structural Aspects of Copper-Mediated Atom Transfer Radical Polymerization with a Novel Tetradentate Bisguanidine Ligand

scientific article published on 7 May 2012

Studies on the mechanism of the lactide polymerization with highly active zinc guanidine catalysts

Synergistic empirical and theoretical study on the stereoselective mechanism for the aluminum salalen complex mediated polymerization of rac-lactide

scientific article

Synthese und Charakterisierung von Cobalt(II)- und Kupfer(I)-Komplexen mit Guanidin-Pyridin-Hybridliganden

scientific article published in January 2009

Synthese und Strukturen der ersten mehrkernigen Mangan-Guanidin-Komplexe und der ersten Mangan-Komplexe mit mono-protonierten Bis-Guanidinliganden

scientific article published in April 2008

Syntheses and Molecular Structures of [RSn{W(CO)3Cp}2][W(CO)3Cp], [RSn{W(CO)3Cp}Cl2], and [RSn{W(CO)3Cp}Cr(CO)5] (R = [4-t-Bu-2,6-{P(O)(OR′)2}2C6H2], R′ = Et, i-Pr). Autoionization Induced by Intramolecular P═O→Sn Coordination

scientific article published on 21 August 2014

Syntheses and X-ray Structure Analyses of the First Bis(chelated) Copper and Iron Bisguanidine Complexes

scientific article published in February 2008

Synthesis and Application of New Guanidine Copper Complexes in Atom Transfer Radical Polymerisation

scientific article published on 8 April 2011

Synthesis and Characterisation of Novel (Guanidine)manganese Complexes and Their Application in the Epoxidation of 1-Octene

scientific article published on 2 December 2010

Synthesis and Characterization of Iron(II) Thiocyanate Complexes with Derivatives of the Tris(pyridine-2-ylmethyl)amine (tmpa) Ligand

scientific article published on 24 August 2012

Synthesis and properties of guanidine-pyridine hybridligands and structural characterisation of their mono- and bis(chelated) cobalt complexes

scientific article published in March 2009

Systematische Studie zu den Koordinationseigenschaften des Guanidin-Liganden Bis(tetramethylguanidino)propan mit den Metallen Mangan, Cobalt, Nickel, Zink, Cadmium, Quecksilber und Silber. A Systematic Study on the Coordination Properties of the Guan

scientific article published on 8 September 2010

Systematische Studie zu den Koordinationseigenschaften des Guanidin-Liganden N1,N2-Bis(1,3-dimethylimidazolidin-2-yliden)-ethan-1,2-diamin mit den Metallen Mn, Co, Ni, Ag und Cu

scientific article published in November 2008

Test System for the Investigation of Reactive Taylor Bubbles

scientific article published on 6 July 2017

The Cu2O2 torture track for a real-life system: [Cu2(btmgp)2O2](2+) oxo and peroxo species in density functional calculations

scientific article

The MoSGrid - e-science gateway: molecular simulations in a distributed computing environment

The MoSGrid Science Gateway - A Complete Solution for Molecular Simulations.

scientific article published on 19 May 2014

The current landscape of author guidelines in chemistry through the lens of research data sharing

scientific article published in 2023

The diprotonated 2,2-(propane-1,3-diyl)bis(1,1,3,3-tetramethylguanidinium) cation: packing and conformational changes

scientific article published on 16 May 2006

Tin(II) and Tin(IV) Compounds with Scorpion-Shaped Ligands - Intramolecular N→Sn vs. Intermolecular O→Sn Coordination

scientific article published on 11 May 2012

Towards New Robust Zn(II) Complexes for the Ring-Opening Polymerization of Lactide Under Industrially Relevant Conditions

scientific article published on 29 July 2019

Tracking the Structure-Reactivity Relationship of Zinc Guanidine-Pyridine Hybrid Complexes Initiating Lactide Polymerisation

scientific article published in October 2010

Transferring the entatic-state principle to copper photochemistry

scientific article published on 15 January 2018

Transition Metal Complexes ContainingC2-Symmetric Bis(imidazolin-2-imine) Ligands Derived from a 1-Alkyl-3-arylimidazolin-2-ylidene

scientific article published on 3 September 2015

Tuning a robust system: N,O zinc guanidine catalysts for the ROP of lactide

scientific article published on 01 May 2019

Tuning of Copper(I)-Dioxygen Reactivity by Bis(guanidine) Ligands

scientific article published in October 2005

Undiscovered Potential: Ge Catalysts for Lactide Polymerization

scientific article published on 15 November 2019

Unexpected activity of novel 9-oxabispidine zinc complexes in lactide polymerization

scientific article published in March 2010

User-friendly metaworkflows in quantum chemistry

scientific article published in September 2013

Using Science Gateways for Bridging the Differences between Research Infrastructures

scientific article published on 18 November 2016

Workflow-enhanced conformational analysis of guanidine zinc complexes via a science gateway

scientific article published on 01 January 2012

Zinc Chloride Complexes with Aliphatic and Aromatic Guanidine Hybrid Ligands and Their Activity in the Ring-Opening Polymerisation ofd,l-Lactide

scientific article published on 28 September 2016

Zinc Complexes with Guanidine-Pyridine Hybrid Ligands - Guanidine Effect and Catalytic Activity

scientific article published on 25 August 2011

Zinc Complexes with Guanidine-Pyridine Hybrid Ligands: Anion Effect and Catalytic Activity

scientific article published on 27 August 2015

Zinc Complexes with Mono- and Polydentate Behaving Guanidine Ligands and Their Application in Lactide Polymerization

scientific article published in January 2011

[Bis(guanidine)]zinc Complexes and Their Application in Lactide Polymerisation

scientific article published in December 2007

[Cu6 (NGuaS)6 ]2+ and its oxidized and reduced derivatives: Confining electrons on a torus.

scientific article published on 10 April 2017

[Me2(i-PrO)SiCH2]2SnBr2: Evidence for Intramolecular Si–O Bond Activation

scientific article published on 25 June 2012

[{2,6-(Me2NCH2)2C6H3}Sn(μ-OH)W(CO)5]2: A Transition-Metal-Coordinated Organotin(II) Hydroxide

scientific article published on 9 December 2010

catena-Poly[[μ-cyano-[1,3-bis(tetramethylguanidino)propane]dicopper(I)]-μ-cyano]

scientific article published on 11 December 2004