Works by Paulus, Beate

Results: 88

Diastereoselective Dearomatizing Cyclizations of 5‐Arylpentan‐2‐ones by Samarium Diiodide – A Computational Analysis.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 30, p. 1, doi. 10.1002/chem.202401120

By:

Steiner, Luca;
Achazi, Andreas J.;
Kelterer, Anne‐Marie;
Paulus, Beate;
Reissig, Hans‐Ulrich

Publication type:

Article

Cover Feature: Phospholenes from Phosphabenzenes by Selective Ring Contraction (Chem. Eur. J. 72/2022).

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 72, p. 1, doi. 10.1002/chem.202203854

By:

Lin, Jinxiong;
Coles, Nathan T.;
Dettling, Lea;
Steiner, Luca;
Felix Witte, J.;
Paulus, Beate;
Müller, Christian

Publication type:

Article

Phospholenes from Phosphabenzenes by Selective Ring Contraction.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 72, p. 1, doi. 10.1002/chem.202203406

By:

Lin, Jinxiong;
Coles, Nathan T.;
Dettling, Lea;
Steiner, Luca;
Felix Witte, J.;
Paulus, Beate;
Müller, Christian

Publication type:

Article

Graphitic Armor: A Natural Molecular Sieve for Robust Hydrogen Electroxidation.

Published in:

Angewandte Chemie, 2024, v. 136, n. 14, p. 1, doi. 10.1002/ange.202317922

By:

Chen, Hai‐Wen;
Cao, De‐Quan;
Xie, Shi‐Jun;
Dai, Jia‐Jun;
Dai, Zhi‐Hai;
Zhen, Chun‐Hua;
Li, Jian‐Feng;
Paulus, Beate;
Yin, Zu‐Wei;
Li, Jun‐Tao;
Zhou, Yao;
Sun, Shi‐Gang

Publication type:

Article

Ein mechanistischer Blick auf plastisch flexible Koordinationspolymere.

Published in:

Angewandte Chemie, 2020, v. 132, n. 14, p. 5602, doi. 10.1002/ange.201914798

By:

Bhattacharya, Biswajit;
Michalchuk, Adam A. L.;
Silbernagl, Dorothee;
Rautenberg, Max;
Schmid, Thomas;
Feiler, Torvid;
Reimann, Klaus;
Ghalgaoui, Ahmed;
Sturm, Heinz;
Paulus, Beate;
Emmerling, Franziska

Publication type:

Article

Diaminodicyanochinone – Fluoreszenzfarbstoffe mit hohem Dipolmoment und Elektronenakzeptor‐Eigenschaften.

Published in:

Angewandte Chemie, 2019, v. 131, n. 24, p. 8321, doi. 10.1002/ange.201903204

By:

Rietsch, Philipp;
Witte, Felix;
Sobottka, Sebastian;
Germer, Gregor;
Becker, Alexander;
Güttler, Arne;
Sarkar, Biprajit;
Paulus, Beate;
Resch‐Genger, Ute;
Eigler, Siegfried

Publication type:

Article

Electronic and Magnetic Properties of The Graphene/RE/Ni(111) (RE: La, Yb) Intercalation‐Like Interfaces: A DFT Analysis.

Published in:

Advanced Theory & Simulations, 2022, v. 5, n. 6, p. 1, doi. 10.1002/adts.202100621

By:

Guo, Qilin;
Ovcharenko, Roman;
Paulus, Beate;
Dedkov, Yuriy;
Voloshina, Elena

Publication type:

Article

Modification of the Magnetic and Electronic Properties of the Graphene‐Ni(111) Interface via Halogens Intercalation.

Published in:

Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202100319

By:

Zhou, Yong;
Ovcharenko, Roman;
Paulus, Beate;
Dedkov, Yuriy;
Voloshina, Elena

Publication type:

Article

Computational Modelling of Pyrrolic MN 4 Motifs Embedded in Graphene for Catalyst Design.

Published in:

Catalysts (2073-4344), 2023, v. 13, n. 3, p. 566, doi. 10.3390/catal13030566

By:

Low, Jian Liang;
Paulus, Beate

Publication type:

Article

Theoretical Study on the Lewis Acidity of the Pristine AlF 3 and Cl-Doped α -AlF 3 Surfaces.

Published in:

Catalysts (2073-4344), 2021, v. 11, n. 5, p. 565, doi. 10.3390/catal11050565

By:

Becker, Christian;
Braun, Thomas;
Paulus, Beate

Publication type:

Article

Correction: Lindič et al. First-Principle Investigation of Hypothetical NiF 4 Crystal Structures. Crystals 2022, 12 , 1640.

Published in:

2025

By:

Lindič, Tilen;
Schulz, Anthony;
Paulus, Beate

Publication type:

Correction Notice

Chemical Adsorption of HF, HCl, and H 2 O onto YF 3 and Isostructural HoF 3 Surfaces by First Principles.

Published in:

Crystals (2073-4352), 2023, v. 13, n. 4, p. 555, doi. 10.3390/cryst13040555

By:

Anders, Jennifer;
Wiedenhaupt, Henrik;
Paulus, Beate

Publication type:

Article

Calculation for High Pressure Behaviour of Potential Solar Cell Materials Cu 2 FeSnS 4 and Cu 2 MnSnS 4.

Published in:

Crystals (2073-4352), 2021, v. 11, n. 2, p. 151, doi. 10.3390/cryst11020151

By:

Küllmey, Tim;
González, Miguel;
Heppke, Eva M.;
Paulus, Beate;
Grabowski, Sławomir J. J.

Publication type:

Article

Dense or Porous Packing? Two-Dimensional Self-Assembly of Star-Shaped Mono-, Bi-, and Terpyridine Derivatives.

Published in:

ChemPhysChem, 2015, v. 16, n. 5, p. 949, doi. 10.1002/cphc.201402900

By:

Trawny, Daniel;
Schlexer, Philomena;
Steenbergen, Krista;
Rabe, Jürgen P.;
Paulus, Beate;
Reissig, Hans‐Ulrich

Publication type:

Article

Highly Emissive Hexa‐peri‐benzocoronene‐fluoranthene Hybrid as Easily Processable and Stable OLED Material.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 30, p. 1, doi. 10.1002/chem.202500742

By:

Krappe, Alexander R.;
Mayer, Jacob C.;
Zhang, Wuai;
Filla, Lina M.;
Ligorio, Giovanni;
Hermerschmidt, Felix;
Eitelhuber, Larissa S.;
Güttler, Arne;
Weber, Manuela;
Paulus, Beate;
Resch‐Genger, Ute;
List‐Kratochvil, Emil J. W.;
Eigler, Siegfried

Publication type:

Article

Prediction of a model crystal structure for Ni2F5 by first-principles calculations.

Published in:

Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2022, v. 77, n. 6, p. 469, doi. 10.1515/znb-2022-0072

By:

Lindič, Tilen;
Sinha, Shreya;
Mattsson, Stefan;
Paulus, Beate

Publication type:

Article

Electronic structure and transport properties of filled.

Published in:

Physica Status Solidi. A: Applications & Materials Science, 2016, v. 213, n. 3, p. 750, doi. 10.1002/pssa.201532609

By:

Hammerschmidt, Lukas;
Paulus, Beate

Publication type:

Article

Electronic structure and the ground-state properties of cobalt antimonide skutterudites: Revisited with different theoretical methods.

Published in:

Physica Status Solidi. A: Applications & Materials Science, 2013, v. 210, n. 1, p. 131, doi. 10.1002/pssa.201228453

By:

Hammerschmidt, Lukas;
Schlecht, Sabine;
Paulus, Beate

Publication type:

Article

Calculation of Zn, Cd, Hg adsorption on graphene with incremental CCSD(T) and range-separated hybrid DFT*.

Published in:

Molecular Physics, 2016, v. 114, n. 7/8, p. 1098, doi. 10.1080/00268976.2015.1137644

By:

Weber, Fabian;
Müller, Carsten;
Paulus, Beate;
Reinhardt, Peter

Publication type:

Article

Electronic quantum fluxes in vibrating symmetric and polar single, double and triple bonds.

Published in:

Molecular Physics, 2016, v. 114, n. 7/8, p. 1356, doi. 10.1080/00268976.2015.1122843

By:

Berg, Matthias;
Paulus, Beate;
Bredtmann, Timm

Publication type:

Article

The zero-point energy in the molecular hydrogen crystal.

Published in:

Molecular Physics, 2010, v. 108, n. 16, p. 2147, doi. 10.1080/00268976.2010.507226

By:

Rościszewski, Krzysztof;
Paulus, Beate

Publication type:

Article

Scalable Production of Nanographene and Doping via Nondestructive Covalent Functionalization.

Published in:

Small, 2019, v. 15, n. 12, p. N.PAG, doi. 10.1002/smll.201805430

By:

Guday, Guy;
Donskyi, Ievgen S.;
Gholami, Mohammad Fardin;
Algara‐Siller, Gerardo;
Witte, Felix;
Lippitz, Andreas;
Unger, Wolfgang E. S.;
Paulus, Beate;
Rabe, Jürgen P.;
Adeli, Mohsen;
Haag, Rainer

Publication type:

Article

The Two Structures of the Hexafluorobenzene Radical Cation C6F6.+.

Published in:

Angewandte Chemie International Edition, 2009, v. 48, n. 32, p. 5845, doi. 10.1002/anie.200900666

By:

Shorafa, Hashem;
Mollenhauer, Doreen;
Paulus, Beate;
Seppelt, Konrad

Publication type:

Article

Stability of Hydroxo/Oxo/Fluoro Zirconates vs. Hafniates—A DFT Study.

Published in:

Inorganics, 2022, v. 10, n. 12, p. 259, doi. 10.3390/inorganics10120259

By:

Anders, Jennifer;
Göritz, Fabian;
Loges, Anselm;
John, Timm;
Paulus, Beate

Publication type:

Article

A Computational Study of AlF3 and ACF Surfaces.

Published in:

Inorganics, 2018, v. 6, n. 4, p. 124, doi. 10.3390/inorganics6040124

By:

Pandharkar, Riddhish;
Becker, Christian;
Budau, Johannes Horst;
Kaawar, Zeinab;
Paulus, Beate

Publication type:

Article

High-pressure behavior of disodered kesterite-type Cu2ZnSnS4.

Published in:

Applied Physics A: Materials Science & Processing, 2021, v. 127, n. 8, p. 1, doi. 10.1007/s00339-021-04745-w

By:

Efthimiopoulos, Ilias;
Küllmey, Tim;
Speziale, Sergio;
Pakhomova, Anna S.;
Quennet, Marcel;
Paulus, Beate;
Ritscher, Anna;
Lerch, Martin

Publication type:

Article

The Tetrapyrollic Motif in Nitrogen Doped Carbons and M‐N‐C Electrocatalysts as Active Site in the Outer‐Sphere Mechanism of the Alkaline Oxygen Reduction Reaction.

Published in:

Advanced Energy Materials, 2024, v. 14, n. 36, p. 1, doi. 10.1002/aenm.202400482

By:

Menga, Davide;
Low, Jian Liang;
Buzanich, Ana Guilherme;
Paulus, Beate;
Fellinger, Tim‐Patrick

Publication type:

Article

Syntheses, Structures and Conformational Dynamics of 1,3,5-Tris(3″-ethynylbiphenyl-2′-yl)benzene Derivatives.

Published in:

European Journal of Organic Chemistry, 2015, v. 2015, n. 21, p. 4667, doi. 10.1002/ejoc.201500615

By:

Trawny, Daniel;
Quennet, Marcel;
Rades, Nadine;
Lentz, Dieter;
Paulus, Beate;
Reissig, Hans‐Ulrich

Publication type:

Article

Graphitic Armor: A Natural Molecular Sieve for Robust Hydrogen Electroxidation.

Published in:

Angewandte Chemie International Edition, 2024, v. 63, n. 14, p. 1, doi. 10.1002/anie.202317922

By:

Chen, Hai‐Wen;
Cao, De‐Quan;
Xie, Shi‐Jun;
Dai, Jia‐Jun;
Dai, Zhi‐Hai;
Zhen, Chun‐Hua;
Li, Jian‐Feng;
Paulus, Beate;
Yin, Zu‐Wei;
Li, Jun‐Tao;
Zhou, Yao;
Sun, Shi‐Gang

Publication type:

Article

A Mechanistic Perspective on Plastically Flexible Coordination Polymers.

Published in:

Angewandte Chemie International Edition, 2020, v. 59, n. 14, p. 5557, doi. 10.1002/anie.201914798

By:

Bhattacharya, Biswajit;
Michalchuk, Adam A. L.;
Silbernagl, Dorothee;
Rautenberg, Max;
Schmid, Thomas;
Feiler, Torvid;
Reimann, Klaus;
Ghalgaoui, Ahmed;
Sturm, Heinz;
Paulus, Beate;
Emmerling, Franziska

Publication type:

Article

Diaminodicyanoquinones: Fluorescent Dyes with High Dipole Moments and Electron‐Acceptor Properties.

Published in:

Angewandte Chemie International Edition, 2019, v. 58, n. 24, p. 8235, doi. 10.1002/anie.201903204

By:

Rietsch, Philipp;
Witte, Felix;
Sobottka, Sebastian;
Germer, Gregor;
Becker, Alexander;
Güttler, Arne;
Sarkar, Biprajit;
Paulus, Beate;
Resch‐Genger, Ute;
Eigler, Siegfried

Publication type:

Article

Catalytic Potential of Post‐Transition Metal Doped Graphene‐Based Single‐Atom Catalysts for the CO2 Electroreduction Reaction.

Published in:

ChemPhysChem, 2022, v. 23, n. 8, p. 1, doi. 10.1002/cphc.202200024

By:

Lambie, Stephanie;
Low, Jian Liang;
Gaston, Nicola;
Paulus, Beate

Publication type:

Article

Einstellbare Graphen/MoS2 Grenzflächen durch vertikale Oberflächenfunktionalisierung.

Published in:

Angewandte Chemie, 2024, v. 136, n. 51, p. 1, doi. 10.1002/ange.202415922

By:

Cao, Qing;
Dai, Jiajun;
Hao, Zhuting;
Paulus, Beate;
Eigler, Siegfried;
Chen, Xin

Publication type:

Article

Electronic and Magnetic Properties of FeCl 3 Intercalated Bilayer Graphene.

Published in:

C, 2023, v. 9, n. 4, p. 95, doi. 10.3390/c9040095

By:

Dai, Jiajun;
Yadav, Shilpa;
Paulus, Beate

Publication type:

Article

Adsorption of multivalent alkylthiols on Au(111) surface: Insights from DFT.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 3, p. 204, doi. 10.1002/jcc.23484

By:

Fertitta, Edoardo;
Voloshina, Elena;
Paulus, Beate

Publication type:

Article

Multireference calculations for ring inversion and double bond shifting in cyclooctatetraene.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 16, p. 1393, doi. 10.1002/jcc.23273

By:

Schild, Axel;
Paulus, Beate

Publication type:

Article

Accurate quantum-chemical description of gold complexes with pyridine and its derivatives.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 1839, doi. 10.1002/jcc.21765

By:

Mollenhauer, Doreen;
Flob, Johannes;
Reissig, Hans-Ulrich;
Voloshina, Elena;
Paulus, Beate

Publication type:

Article

Cohesive properties of CeN and LaN from first principles.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2107, doi. 10.1002/jcc.20991

By:

Voloshina, Elena;
Paulus, Beate

Publication type:

Article

Combining Theory and Experiment to Characterize the Voltammetric Behavior of Nickel Anodes in the Simons Process.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 47, p. 10781, doi. 10.1002/chem.202000881

By:

Mattsson, Stefan;
Senges, Gene;
Riedel, Sebastian;
Paulus, Beate

Publication type:

Article

The Crystal Structure of α‐F2: Solving a 50 Year Old Puzzle Computationally.

Published in:

Chemistry - A European Journal, 2019, v. 25, n. 13, p. 3318, doi. 10.1002/chem.201805300

By:

Mattsson, Stefan;
Paulus, Beate;
Redeker, Frenio A.;
Beckers, Helmut;
Riedel, Sebastian;
Müller, Carsten

Publication type:

Article

To Anion–π or not to Anion–π: The Case of Anion‐Binding to Divalent Fluorinated Pyridines in the Gas Phase.

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 49, p. 12879, doi. 10.1002/chem.201800893

By:

Göth, Melanie;
Witte, Felix;
Quennet, Marcel;
Jungk, Phillip;
Podolan, Gabriel;
Lentz, Dieter;
Hoffmann, Waldemar;
Pagel, Kevin;
Reissig, Hans‐Ulrich;
Paulus, Beate;
Schalley, Christoph A.

Publication type:

Article

A Divalent Pentastable Redox-Switchable Donor-Acceptor Rotaxane.

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 12, p. 2960, doi. 10.1002/chem.201605710

By:

Schröder, Hendrik V.;
Hupatz, Henrik;
Achazi, Andreas J.;
Sobottka, Sebastian;
Sarkar, Biprajit;
Paulus, Beate;
Schalley, Christoph A.

Publication type:

Article

The Delicate Balance of Preorganisation and Adaptability in Multiply Bonded Host-Guest Complexes.

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 12, p. 2877, doi. 10.1002/chem.201605092

By:

von Krbek, Larissa K. S.;
Achazi, Andreas J.;
Schoder, Stefan;
Gaedke, Marius;
Biberger, Tobias;
Paulus, Beate;
Schalley, Christoph A.

Publication type:

Article

Incremental DF-LCCSD(T) Calculations for a Water Molecule Inside and Outside Armchair Carbon Nanotubes.

Published in:

Zeitschrift für Physikalische Chemie, 2016, v. 230, n. 5-7, p. 651, doi. 10.1515/zpch-2015-0736

By:

Lei, Shulai;
Paulus, Beate

Publication type:

Article

Interdisciplinary Workshop 2024 for Young Scientists in Algiers, Algeria.

Published in:

Nachrichten aus der Chemie, 2024, v. 72, n. 9, p. 84, doi. 10.1002/nadc.20244144684

By:

Sekkal‐Rahal, Majda;
Bel Abbès, Sidi;
Paulus, Beate;
Fink, Reinhold;
Hopf, Henning;
Ellouze, Mohamed;
El‐Khateeb, Mohammad;
Mousa, Marwan

Publication type:

Article

Interdisciplinary Workshop 2023 for Young Scientists in Mahdia, Tunisia.

Published in:

2023

By:

El‐Khateeb, Mohammad;
Ellouze, Mohamed;
Hopf, Henning;
Limbach, Hans‐Heinrich;
Mousa, Marwan;
Paulus, Beate;
Sekkal‐Rahal, Majda

Publication type:

Proceeding

Communication in Science: interdisziplinärer Workshop in Jordanien.

Published in:

Nachrichten aus der Chemie, 2022, v. 70, n. 9, p. 90, doi. 10.1002/nadc.20224129829

By:

Limbach, Hans‐Heinrich;
Mousa, Marwan;
Ellouze, Mohemmad;
Hopf, Henning;
Paulus, Beate

Publication type:

Article

Preserving π-conjugation in covalently functionalized carbon nanotubes for optoelectronic applications.

Published in:

Nature Communications, 2017, v. 8, n. 1, p. 14281, doi. 10.1038/ncomms14281

By:

Setaro, Antonio;
Adeli, Mohsen;
Glaeske, Mareen;
Przyrembel, Daniel;
Bisswanger, Timo;
Gordeev, Georgy;
Maschietto, Federica;
Faghani, Abbas;
Paulus, Beate;
Weinelt, Martin;
Arenal, Raul;
Haag, Rainer;
Reich, Stephanie

Publication type:

Article

Allosteric and Chelate Cooperativity in Divalent Crown Ether/Ammonium Complexes with Strong Binding Enhancement.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 43, p. 15475, doi. 10.1002/chem.201603098

By:

von Krbek, Larissa K. S.;
Achazi, Andreas J.;
Solleder, Marthe;
Weber, Marcus;
Paulus, Beate;
Schalley, Christoph A.

Publication type:

Article

Halogenated Benzene Cation Radicals.

Published in:

Chemistry - A European Journal, 2012, v. 18, n. 21, p. 6644, doi. 10.1002/chem.201102960

By:

Molski, Matthias J.;
Mollenhauer, Doreen;
Gohr, Sebastian;
Paulus, Beate;
Khanfar, Monther A.;
Shorafa, Hashem;
Strauss, Steven H.;
Seppelt, Konrad

Publication type:

Article