S. Herres‐Pawlis

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

S. Neumann, C. Steinbeck, W. Nagel, 2020 .

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

Sonja Herres-Pawlis, Klaus Huber, Janna Börner, 2007 .

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

Sonja Herres-Pawlis, Klaus Huber, Janna Börner, 2009, Chemistry.

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

I. Ivanović‐Burmazović, S. Herres‐Pawlis, B. Grimm-Lebsanft, 2019, Dalton transactions.

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

S. Herres‐Pawlis, K. Suntharalingam, R. Vilar, 2013, Chemistry.

Tris-phenyl substituted tris(pyrazolyl)methane: Victim of a novel rearrangement in a cobalt(II) complex

U. Flörke, S. Herres‐Pawlis, A. Hoffmann, 2012 .

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

U. Flörke, S. Herres‐Pawlis, D. Kuckling, 2011 .

One‐Pot Two‐Step Chemoenzymatic Cascade for the Synthesis of a Bis‐benzofuran Derivative

Gaurao V. Dhoke, U. Schwaneberg, S. Herres‐Pawlis, 2019, European Journal of Organic Chemistry.

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

Sonja Herres-Pawlis, Matthias Witte, Martin Rohrmüller, 2013, J. Comput. Chem..

Tyrosinase Models: Synthesis, Spectroscopy, Theory and Catalysis

S. Herres‐Pawlis, Patricia Liebhäuser, A. Hoffmann, 2019, Reference Module in Chemistry, Molecular Sciences and Chemical Engineering.

Fluorescent Bis(guanidine) Copper Complexes as Precursors for Hydroxylation Catalysis

S. Herres‐Pawlis, B. Grimm-Lebsanft, F. Biebl, 2018, Inorganics.

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

M. Biednov, C. Brett, S. Herres‐Pawlis, 2017 .

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

M. Bauer, I. Ivanović‐Burmazović, Maximilian Dürr, 2017, Chemistry.

Theoretical Studies on Tyrosinase Models

S. Herres‐Pawlis, R. Scott, A. Hoffmann, 2017 .

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

S. Herres‐Pawlis, S. Schindler, Patricia Liebhäuser, 2016 .

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

U. Flörke, S. Herres‐Pawlis, A. Oppermann, 2017 .

Geometrical and optical benchmarking of copper(II) guanidine–quinoline complexes: Insights from TD‐DFT and many‐body perturbation theory (part II)

Alexander Hoffmann, Sonja Herres-Pawlis, Ines dos Santos Vieira, 2014, J. Comput. Chem..

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

U. Flörke, S. Herres‐Pawlis, G. Gescheidt, 2011 .

Intramolecularly coordinated organotin tellurides: stable or unstable?

K. Jurkschat, Libor Dostál, R. Jambor, 2012, Angewandte Chemie.

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

U. Flörke, S. Herres‐Pawlis, D. Kuckling, 2011 .

Stepwise Growth of Ruthenium Terpyridine Complexes on Au Surfaces

U. Simon, S. Herres‐Pawlis, S. Karthäuser, 2019, The Journal of Physical Chemistry C.

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

S. Herres‐Pawlis, M. Witte, 2017, Physical chemistry chemical physics : PCCP.

Geometrical benchmarking and analysis of redox potentials of copper(I/II) guanidine‐quinoline complexes: Comparison of semi‐empirical tight‐binding and DFT methods and the challenge of describing the entatic state (part III)

K. Leonhard, S. Herres‐Pawlis, C. Gertig, 2022, J. Comput. Chem..

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

S. Herres‐Pawlis, Ulf‐Peter Apfel, A. Hoffmann, 2020, Inorganic chemistry.

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

S. Herres‐Pawlis, Christian Würtele, H. Kelm, 2012 .

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

U. Flörke, S. Herres‐Pawlis, D. Kuckling, 2010 .

Chemogenetic Evolution of a Peroxidase-like Artificial Metalloenzyme

M. Davari, U. Schwaneberg, J. Okuda, 2021 .

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

S. Herres‐Pawlis, A. Hoffmann, Olga Bienemann, 2014 .

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

S. Herres‐Pawlis, Thomas Rösener, A. Hoffmann, 2018, European Journal of Inorganic Chemistry.

Zn(II) chlorido complexes with novel aliphatic, chiral bisguanidine ligands as catalysts in the ring-opening polymerisation of rac-lactide using FT-IR spectroscopy in bulk

Matthew D. Jones, Michael Scheckenbach, S. Herres‐Pawlis, 2017 .

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

Matthew D. Jones, Y. Louven, S. Herres‐Pawlis, 2017 .

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

U. Flörke, S. Herres‐Pawlis, D. Kuckling, 2016, Chemistry.

Zinc chloride complexes with aliphatic and aromatic guanidine hybrid ligands and their activity in the ring‐opening polymerisation of D,L‐lactide

U. Flörke, Michael Scheckenbach, S. Herres‐Pawlis, 2016 .

Reactivity of a N→Sn Coordinated Distannyne: Reduction and Hydrogen Abstraction

Libor Dostál, A. Růžička, R. Jambor, 2018 .

Visualization and Quantitative Analysis of Consecutive Reactions in Taylor Bubble Flows

S. Turek, N. Kockmann, S. Herres‐Pawlis, 2021, Reactive Bubbly Flows.

Low temperature syntheses and reactivity of Cu2O2 active-site models.

T. D. Stack, S. Herres‐Pawlis, Cooper Citek, 2015, Accounts of chemical research.

Undiscovered Potential: Ge Catalysts for Lactide Polymerization

A. Růžička, R. Jambor, S. Herres‐Pawlis, 2019, Chemistry.

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

Libor Dostál, A. Růžička, R. Jambor, 2015, Dalton transactions.

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

K. Jurkschat, M. Lutter, S. Herres‐Pawlis, 2014 .

Insights into the intramolecular donor stabilisation of organostannylene palladium and platinum complexes: syntheses, structures and DFT calculations.

K. Jurkschat, R. Jambor, S. Herres‐Pawlis, 2013, Chemistry.

Chiral bis(pyrazolyl)methane copper(I) complexes and their application in nitrene transfer reactions

S. Herres‐Pawlis, A. Hoffmann, Fabian Thomas, 2021, Zeitschrift für Naturforschung B.

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

R. Dittmeyer, S. Herres‐Pawlis, G. Rinke, 2017 .

Simple Zn(ii) complexes for the production and degradation of polyesters

Benjamin D. Ward, Matthew D. Jones, S. Herres‐Pawlis, 2022, RSC advances.

Manipulating electron transfer – the influence of substituents on novel copper guanidine quinolinyl complexes

S. Herres‐Pawlis, M. Rübhausen, T. Spaniol, 2022, Chemical science.

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

U. Flörke, S. Herres‐Pawlis, A. Oppermann, 2017 .

TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson

Jan C. Brammer, S. Herres‐Pawlis, U. Schatzschneider, 2022, Journal of Cheminformatics.

Anisotropic Microgels by Supramolecular Assembly and Precipitation Polymerization of Pyrazole‐Modified Monomers

D. Demco, A. Pich, S. Herres‐Pawlis, 2022, Advanced science.

Sharing is Caring: Guidelines for Sharing in the Electronic Laboratory Notebook (ELN) Chemotion as applied by a Synthesis‐oriented Working Group**

S. Herres‐Pawlis, Fabian Fink, A. Hoffmann, 2022, Chemistry–Methods.

Active in Sleep: Iron Guanidine Catalyst Performs ROP on Dormant Side of ATRP

S. Herres‐Pawlis, A. Hoffmann, Ruth D. Rittinghaus, 2021, Angewandte Chemie.

Room temperature stable multitalent: highly reactive and versatile copper guanidine complexes in oxygenation reactions

S. Herres‐Pawlis, A. Hoffmann, M. Paul, 2021, JBIC Journal of Biological Inorganic Chemistry.

Mononuclear zinc(II) Schiff base complexes as catalysts for the ring-opening polymerization of lactide

P. Schäfer, P. Kögerler, S. Herres‐Pawlis, 2020 .

Exceptional Substrate Diversity in Oxygenation Reactions Catalyzed by a Bis(μ‐oxo) Copper Complex

I. Ivanović‐Burmazović, S. Herres‐Pawlis, J. Pietruszka, 2020, Chemistry.

Guanidine Metal Complexes for Bioinorganic Chemistry and Polymerisation Catalysis

S. Herres‐Pawlis, Thomas Rösener, J. Stanek, 2015 .

Kinetic Investigation of the Reaction of Dioxygen with the Copper(I) Complex [Cu(Pim i Pr2 )(CH 3 CN)]CF 3 SO 3 {Pim i Pr2 = Tris[2‐(1,4‐diisopropylimidazolyl)]phosphine}

S. Herres‐Pawlis, Jonathan Becker, R. Göttlich, 2020 .

A cryostat for low temperature resonance Raman measurements on operando oxygenated bioinorganic model complexes

M. Biednov, C. Brett, S. Herres‐Pawlis, 2017, Inorganica Chimica Acta.

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

I. Ivanović‐Burmazović, S. Herres‐Pawlis, A. Rheingold, 2017, Chemistry.

New stereocontrol on the block

S. Herres‐Pawlis, 2020, Nature Chemistry.

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.

Libor Dostál, A. Růžička, R. Jambor, 2016, Chemistry.

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

U. Flörke, S. Herres‐Pawlis, G. Henkel, 2006 .

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

U. Flörke, Matthew D. Jones, S. Herres‐Pawlis, 2009 .

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

S. Herres‐Pawlis, A. Hoffmann, 2013 .

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

Sonja Herres-Pawlis, Ulrich Flörke, Roxana Haase, 2011 .

Reaction Systems for Bubbly Flows

S. Herres‐Pawlis, M. Schlüter, M. Hoffmann, 2018 .

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

P. Schäfer, S. Herres‐Pawlis, S. Ghosh, 2019, ChemistryOpen.

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

Alexander Hoffmann, Sonja Herres-Pawlis, Janna Börner, 2009 .

Synthesis, Structures, and Catalytic Activity of Homo- and Heteroleptic Ketoiminate Zinc Complexes in Lactide Polymerization

P. Schäfer, S. Herres‐Pawlis, S. Schulz, 2018, European Journal of Inorganic Chemistry.

Bio-inorganic chemistry of copper

S. Herres‐Pawlis, X. Ottenwaelder, 2018, Inorganica Chimica Acta.

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

Julia Stanek, Alexander Hoffmann, Sonja Herres-Pawlis, 2016 .

Catching an entatic state--a pair of copper complexes.

Alexander Hoffmann, Sonja Herres-Pawlis, Ulrich Flörke, 2014, Angewandte Chemie.

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

Sonja Herres-Pawlis, Ulrich Flörke, Gerald Henkel, 2009, Journal of the American Chemical Society.

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

Sonja Herres-Pawlis, Ines dos Santos Vieira, S. Herres‐Pawlis, 2012 .

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

Sonja Herres-Pawlis, Ulrich Flörke, Gerald Henkel, 2005 .

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

Libor Dostál, A. Růžička, R. Jambor, 2015, Chemistry.

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

Sonja Herres-Pawlis, Ulrich Flörke, Gerald Henkel, 2016 .

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

P. Schäfer, S. Herres‐Pawlis, Agnieszka Ksiazkiewicz, 2019, ChemSusChem.

Transition Metal Complexes Containing C2‐Symmetric Bis(imidazolin‐2‐imine) Ligands Derived from a 1‐Alkyl‐3‐arylimidazolin‐2‐ylidene

S. Herres‐Pawlis, M. Tamm, Sabina-Alexandra Filimon, 2015 .

New Guanidine-Pyridine Copper Complexes and Their Application in ATRP

S. Herres‐Pawlis, A. Hoffmann, I. D. S. Vieira, 2014 .

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

M. Bauer, I. Ivanović‐Burmazović, Maximilian Dürr, 2015, Chemistry.

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

Sonja Herres-Pawlis, Ulrich Flörke, Gerald Henkel, 2005 .

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

Alexander Hoffmann, Sonja Herres-Pawlis, Ulrich Flörke, 2014 .

A Study on FeII , ZnII and CuII Complexes with Novel Tridentate Bis(pyrazolyl)methane Ligands

S. Herres‐Pawlis, P. Mayer, A. Hoffmann, 2018, Zeitschrift für anorganische und allgemeine Chemie.

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

S. Herres‐Pawlis, D. Kuckling, A. Hoffmann, 2017 .

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

S. Herres‐Pawlis, Patricia Liebhäuser, A. Hoffmann, 2015 .

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

U. Flörke, S. Herres‐Pawlis, M. Schürmann, 2010 .

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

Alexander Hoffmann, Sonja Herres-Pawlis, Arne Goos, 2013, Angewandte Chemie.

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

Alexander Hoffmann, Sonja Herres-Pawlis, Martin Rohrmüller, 2016, Inorganic chemistry.

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

V. Gessner, S. Herres‐Pawlis, C. Strohmann, 2013 .

Control of the Formation and Reaction of Copper-Oxygen Adduct Complexes in Multiphase Streams

S. Herres‐Pawlis, A. Hoffmann, Larissa Laurini, 2021, Reactive Bubbly Flows.

Stabilization of an Intramolecularly Coordinated Stannylidenium Cation

Libor Dostál, A. Růžička, R. Jambor, 2012 .

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

Alexander Hoffmann, Sonja Herres-Pawlis, S. Herres‐Pawlis, 2011 .

Influence of Functionalized Substituents on the Electron-Transfer Abilities of Copper Guanidinoquinoline Complexes

Julia Stanek, Alexander Hoffmann, Sonja Herres-Pawlis, 2018, European Journal of Inorganic Chemistry.

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

T. D. Stack, S. Herres‐Pawlis, P. Kang, 2015, European journal of inorganic chemistry.

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

Alexander Hoffmann, Sonja Herres-Pawlis, S. Herres‐Pawlis, 2014, Chemical communications.

Addressing Hydrogen Bonding Motifs by Suited Substitution of Thioureas

U. Flörke, S. Herres‐Pawlis, A. Oppermann, 2016 .

Transferring the entatic-state principle to copper photochemistry.

W. Zinth, J. Bielecki, A. Meents, 2018, Nature Chemistry.

Oxalic Amidines – Protonation Studies and Activity in Lactide Polymerisation†

S. Herres‐Pawlis, R. Beckert, F. Mohr, 2013 .

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.

S. Herres‐Pawlis, H. Preut, C. Strohmann, 2012, The Journal of organic chemistry.

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

P. Schäfer, M. Liauw, Matthew D. Jones, 2017, ChemSusChem.

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

Stephen A. Hill, L. Hartmann, S. Herres‐Pawlis, 2020, Angewandte Chemie.

Investigation of Reactive Bubbly Flows in Technical Apparatuses

M. Kraume, L. Böhm, M. Sommerfeld, 2021, Reactive Bubbly Flows.

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

Sonja Herres-Pawlis, Ulrich Flörke, Gerald Henkel, 2009 .

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

P. Schäfer, A. Pich, S. Herres‐Pawlis, 2019, ChemistryOpen.

From Pseudo-octahedral to Pseudo-trigonal Bipyramidal Configuration: Syntheses and Molecular Structures of 4-t-Bu-2,6-[(EtO)2P(O)]2C6H2BiCl2 and [1(Bi),3(P)-Bi(Cl)OP(O)(OEt)-5-t-Bu-7-P(O)(OEt)2]C6H2

K. Jurkschat, S. Herres‐Pawlis, M. Schürmann, 2011 .

Increasing the Activity of Copper Guanidine Quinoline Catalysts: Substitution at the Quinoline Backbone Leads to Highly Active Complexes for ATRP

S. Herres‐Pawlis, Thomas Rösener, A. Hoffmann, 2021, Zeitschrift für anorganische und allgemeine Chemie.

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

S. Herres‐Pawlis, A Hoffmann, S Herres-Pawlis, 2016, Physical chemistry chemical physics : PCCP.

Chemical Reactions at Freely Ascending Single Bubbles

M. Kraume, H. Marschall, D. Bothe, 2021, Reactive Bubbly Flows.

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

P. Schäfer, S. Herres‐Pawlis, 2020, ChemPlusChem.

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): Extending the Family of N-Heterocyclic Heavy Carbene Analogues

K. Jurkschat, S. Herres‐Pawlis, A. Hoffmann, 2013 .

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

K. Jurkschat, S. Herres‐Pawlis, T. Zöller, 2012 .

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

S. Herres‐Pawlis, D. Kuckling, Thomas Rösener, 2017 .

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

S. Herres‐Pawlis, Fabian Fink, A. Hoffmann, 2020, Chemical communications.

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

S. Herres‐Pawlis, P. Knochel, M. Schuster, 2015 .

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

Sonja Herres-Pawlis, Martin Rohrmüller, Wolf Gero Schmidt, 2014, J. Comput. Chem..

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

K. Jurkschat, R. Jambor, S. Herres‐Pawlis, 2011 .

Intramolecularly coordinated [{2,6-(Me2NCH2)2C6H3}Sn(II)]+: a strong σ donor for Pt(II).

Libor Dostál, A. Růžička, R. Jambor, 2011, Chemistry.

Rational Syntheses and Serendipity: Complexes [LSnPtCl2 (SMe2 )]2 , [{LSnPtCl(SMe2 )}2 SnCl2 ], [(LSn)3 (PtCl2 )(PtClSnCl){LSn(Cl)OH}], and [O(SnCl)2 (SnL)2 ] with L=MeN(CH2 CMe2 O)2.

K. Jurkschat, R. Pöttgen, S. Herres‐Pawlis, 2018, Chemistry.

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

U. Flörke, S. Herres‐Pawlis, G. Henkel, 2008 .

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

U. Flörke, Matthew D. Jones, S. Herres‐Pawlis, 2010 .

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

K. Jurkschat, S. Herres‐Pawlis, M. Schürmann, 2011 .

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

K. Jurkschat, S. Herres‐Pawlis, M. Schürmann, 2012 .

Determination of Kinetics for Reactive Bubbly Flows Using SuperFocus Mixers

S. Turek, S. Herres‐Pawlis, O. Mierka, 2021, Reactive Bubbly Flows.

Renaissance of the entatic state principle

Julia Stanek, Alexander Hoffmann, Sonja Herres-Pawlis, 2018, Coordination Chemistry Reviews.

The Green toxicology approach: Insight towards the eco-toxicologically safe development of benign catalysts.

Sonja Herres-Pawlis, Henner Hollert, Thomas-Benjamin Seiler, 2021, Journal of hazardous materials.

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

Richard Grunzke, Julia Stanek, Alexander Hoffmann, 2017, Chemistry.

A new generation of terminal copper nitrenes and their application in aromatic C-H amination reactions.

M. Oster, S. Herres‐Pawlis, F. Schön, 2021, Dalton transactions.

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

Robert Rampmaier, I. Ivanović‐Burmazović, S. Herres‐Pawlis, 2018, Angewandte Chemie.

The Curious Case of a Phenylated Guanidinoquinoline Ligand: Synthesis, Complexes and ATRP Properties of DMEG6phqu

S. Herres‐Pawlis, Thomas Rösener, A. Hoffmann, 2018, Zeitschrift für anorganische und allgemeine Chemie.

Table of contents

Thejaka Amila Kanewala, Luis de la Garza, A. Brinkmann, 2017, 2017 2nd International Conference on Control and Robotics Engineering (ICCRE).

Optical response of the Cu2S2 diamond core in Cu2II (NGuaS)2Cl2

Sonja Herres-Pawlis, Wolf Gero Schmidt, Uwe Gerstmann, 2016, J. Comput. Chem..

How coherent structures dominate the residence time in a bubble wake: An experimental example

S. Herres‐Pawlis, M. Schluter, A. Kameke, 2019, Chemical Engineering Science.

Shot noise limited soft x-ray absorption spectroscopy in solution at a SASE-FEL using a transmission grating beam splitter

Tae Kyu Kim, C. David, M. Beye, 2021, Structural dynamics.

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

Sonja Herres-Pawlis, Matthias Witte, Martin Rohrmüller, 2017, J. Comput. Chem..

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

Thomas Steinke, Bernd Schuller, Richard Grunzke, 2012, Journal of Grid Computing.

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

Vincent F. Scalfani, S. Herres‐Pawlis, S. Neumann, 2023, Pure and Applied Chemistry.

Using Science Gateways for Bridging the Differences between Research Infrastructures

Richard Grunzke, Sandra Gesing, Jens Krüger, 2016, Journal of Grid Computing.

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

Thomas Steinke, Richard Grunzke, Sandra Gesing, 2013, Journal of Cheminformatics.

Small-Scale Phenomena in Reactive Bubbly Flows: Experiments, Numerical Modeling, and Applications.

D. Bothe, S. Herres‐Pawlis, M. Schlüter, 2021, Annual review of chemical and biomolecular engineering.

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

U. Flörke, Matthew D. Jones, S. Herres‐Pawlis, 2015 .

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

S. Herres‐Pawlis, D. Kuckling, Janna Börner, 2011, Chemistry.

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

P. Schäfer, Matthew D. Jones, S. Herres‐Pawlis, 2019, Dalton transactions.

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

Matthew D. Jones, S. Herres‐Pawlis, I. D. S. Vieira, 2013, Chemistry.

Jet delivery system for Raman scattering on bio-inorganic compounds

H. Chapman, S. Bajt, L. Gumprecht, 2016 .

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

Richard Grunzke, Alexander Hoffmann, Sonja Herres-Pawlis, 2014, J. Comput. Chem..

Stabilisation of a highly reactive bis(mu-oxo)dicopper(III) species at room temperature by electronic and steric constraint of an unconventional nitrogen donor ligand.

Sonja Herres-Pawlis, Gerald Henkel, Gerd Wellenreuther, 2009, Chemistry.

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

U. Flörke, Matthew D. Jones, S. Herres‐Pawlis, 2010 .

Catalytically Active Iron(IV)oxo Species Based on a Bis(pyridinyl)phenanthrolinylmethane

S. Herres‐Pawlis, Ulf‐Peter Apfel, Fabian Fink, 2020, Israel Journal of Chemistry.

Triflate vs Acetonitrile: Understanding the Iron(II)-Based Coordination Chemistry of Tri(quinolin-8-yl)amine.

S. Herres‐Pawlis, Ulf‐Peter Apfel, A. Hoffmann, 2023, Inorganic chemistry.

From Microbial Succinic Acid Production to Polybutylene Bio‐Succinate Synthesis

S. Noack, W. Wiechert, M. Bott, 2023, Chemie Ingenieur Technik.

NFDI4Chem: Shaping a Digital and Cultural Change in Chemistry.

Christoph Steinbeck, Sonja Herres-Pawlis, Oliver Koepler, 2019, Angewandte Chemie.

Taking the Next Step—Model‐Based Analysis of Robust and Non‐Toxic Zn Catalysts for the Ring Opening Polymerization of Lactide in the Polymer Melt

A. Jupke, S. Herres‐Pawlis, N. Conen, 2022, Advanced Sustainable Systems.

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

S. Herres‐Pawlis, A. Hoffmann, I. D. S. Vieira, 2012 .

Master of Chaos and Order: Opposite Microstructures of PCL‐co‐PGA‐co‐PLA Accessible by a Single Catalyst

S. Herres‐Pawlis, J. Zenner, A. Pich, 2022, Angewandte Chemie.

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

Richard Grunzke, Sandra Gesing, Tamas Kiss, 2016, Journal of Cheminformatics.

The MASi repository service - Comprehensive, metadata-driven and multi-community research data management

Richard Grunzke, Wolfgang E. Nagel, Volker Hartmann, 2019, Future Gener. Comput. Syst..

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

Alexander Hoffmann, Sonja Herres-Pawlis, Martin Rohrmüller, 2015, J. Comput. Chem..

Optically induced avoided crossing in graphene

A. Cavalleri, S. Herres‐Pawlis, F. Biebl, 2023, Physical Review B.

Opportunities and Challenges of Establishing a Regional Bio‐based Polylactic Acid Supply Chain

S. Herres‐Pawlis, A. Abdelshafy, Grit Walther, 2023, Global challenges.

Standards‐based metadata management for molecular simulations

Thomas Steinke, Bernd Schuller, Richard Grunzke, 2014, Concurr. Comput. Pract. Exp..

Performance Studies on Distributed Virtual Screening

Richard Grunzke, Sandra Gesing, Jens Krüger, 2014, BioMed research international.

Managing Complexity in Distributed Data Life Cycles Enhancing Scientific Discovery

Richard Grunzke, Sandra Gesing, Wolfgang E. Nagel, 2015, 2015 IEEE 11th International Conference on e-Science.

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

Richard Grunzke, Sandra Gesing, Alexander Hoffmann, 2015, 2015 7th International Workshop on Science Gateways.

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

Gábor Terstyánszky, Richard Grunzke, Sandra Gesing, 2014, 2014 6th International Workshop on Science Gateways.

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

Sonja Herres-Pawlis, Janna Börner, Ines dos Santos Vieira, 2011, J. Cheminformatics.

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

Sonja Herres-Pawlis, Janna Börner, Ines dos Santos Vieira, 2010, J. Cheminformatics.

Towards a Metadata-driven Multi-Community Research Data Management Service

Richard Grunzke, Wolfgang E. Nagel, Volker Hartmann, 2016, IWSG.

NFDI4Chem—A Research Data Network for International Chemistry

S. Neumann, C. Steinbeck, Felix Bach, 2023, Chemistry International.

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

Sonja Herres-Pawlis, Roxana Haase, Olga Bienemann, 2011, J. Cheminformatics.

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

Sonja Herres-Pawlis, V. Wiedemeier, Hans-Joachim Warnecke, 2010 .

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

Sonja Herres-Pawlis, Ulrich Flörke, Dirk Kuckling, 2010 .

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

Sonja Herres-Pawlis, Ulrich Flörke, Gerald Henkel, 2006 .

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

Sonja Herres-Pawlis, Ulrich Flörke, Gerald Henkel, 2004 .

Catching an entatic state--a pair of copper complexes.

U. Flörke, S. Herres‐Pawlis, M. Hashemi, 2014, Angewandte Chemie.

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

S. Herres‐Pawlis, I. D. S. Vieira, Anton Jesser, 2013 .

Imaging of copper oxygenation reactions in a bubble flow

B. Blümich, S. Herres‐Pawlis, S. Benders, 2018, Magnetic resonance in chemistry : MRC.

Orbital analysis of Oxo and Peroxo Dicopper Complexes via Quantum Chemical Workflows in MoSGrid

Richard Grunzke, Alexander Hoffmann, Sonja Herres-Pawlis, 2013, IWSG.

Gathering requirements for advancing simulations in HPC infrastructures via science gateways

Richard Grunzke, Sandra Gesing, Marlon E. Pierce, 2017, Future Gener. Comput. Syst..

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

Anna Szikszay Fabri, P. Kacsuk, A. Brinkmann, 2012, Journal of Grid Computing.

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

Richard Grunzke, Wolfgang E. Nagel, Jens Krüger, 2017, Journal of Grid Computing.

Using Science Gateways for Bridging the Differences between Research Infrastructures

Jens Krüger, S. Herres‐Pawlis, S. Gesing, 2016, Journal of Grid Computing.

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

Richard Grunzke, Sandra Gesing, Marlon E. Pierce, 2015, 2015 International Conference on High Performance Computing & Simulation (HPCS).

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

Richard Grunzke, Sandra Gesing, Alexander Hoffmann, 2015, 2015 7th International Workshop on Science Gateways.

Quantum chemical meta‐workflows in MoSGrid

Gábor Terstyánszky, Richard Grunzke, Sandra Gesing, 2015, Concurr. Comput. Pract. Exp..

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

Thomas Steinke, Richard Grunzke, Sandra Gesing, 2014, Journal of chemical theory and computation.

A Science Gateway for Molecular Simulations

Thomas Steinke, Richard Grunzke, Sandra Gesing, 2011 .

The MoSGrid Gaussian Portlet - Technologies for the Implementation of Portlets for Molecular Simulations

Sandra Gesing, Dirk Blunk, Sonja Herres-Pawlis, 2010 .

Providing Scientific Software as a Service in Consideration of ServiceLevel Agreements

Dirk Blunk, Jens Krüger, Sonja Herres-Pawlis, 2009 .

Optical response of the Cu2S2 diamond core in Cu2II (NGuaS)2Cl2

W. Schmidt, U. Gerstmann, S. Herres‐Pawlis, 2016, J. Comput. Chem..

A Science Gateway Getting Ready for Serving the International Molecular Simulation Community

André Brinkmann, Miklos Kozlovszky, Thomas Steinke, 2012 .