Works matching AU Paulus, Beate
Results: 84
Diastereoselective Dearomatizing Cyclizations of 5‐Arylpentan‐2‐ones by Samarium Diiodide – A Computational Analysis.
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- Chemistry - A European Journal, 2024, v. 30, n. 30, p. 1, doi. 10.1002/chem.202401120
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- Article
Cover Feature: Phospholenes from Phosphabenzenes by Selective Ring Contraction (Chem. Eur. J. 72/2022).
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- Chemistry - A European Journal, 2022, v. 28, n. 72, p. 1, doi. 10.1002/chem.202203854
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- Article
Phospholenes from Phosphabenzenes by Selective Ring Contraction.
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- Chemistry - A European Journal, 2022, v. 28, n. 72, p. 1, doi. 10.1002/chem.202203406
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- Article
Graphitic Armor: A Natural Molecular Sieve for Robust Hydrogen Electroxidation.
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- Angewandte Chemie, 2024, v. 136, n. 14, p. 1, doi. 10.1002/ange.202317922
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- Article
Ein mechanistischer Blick auf plastisch flexible Koordinationspolymere.
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- Angewandte Chemie, 2020, v. 132, n. 14, p. 5602, doi. 10.1002/ange.201914798
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- Article
Diaminodicyanochinone – Fluoreszenzfarbstoffe mit hohem Dipolmoment und Elektronenakzeptor‐Eigenschaften.
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- Angewandte Chemie, 2019, v. 131, n. 24, p. 8321, doi. 10.1002/ange.201903204
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- Article
Incremental DF-LCCSD(T) Calculations for a Water Molecule Inside and Outside Armchair Carbon Nanotubes.
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- Zeitschrift für Physikalische Chemie, 2016, v. 230, n. 5-7, p. 651, doi. 10.1515/zpch-2015-0736
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- Article
Theoretical Study on the Lewis Acidity of the Pristine AlF 3 and Cl-Doped α -AlF 3 Surfaces.
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- Catalysts (2073-4344), 2021, v. 11, n. 5, p. 565, doi. 10.3390/catal11050565
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- Article
Calculation of Zn, Cd, Hg adsorption on graphene with incremental CCSD(T) and range-separated hybrid DFT*.
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- Molecular Physics, 2016, v. 114, n. 7/8, p. 1098, doi. 10.1080/00268976.2015.1137644
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- Article
Electronic quantum fluxes in vibrating symmetric and polar single, double and triple bonds.
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- Molecular Physics, 2016, v. 114, n. 7/8, p. 1356, doi. 10.1080/00268976.2015.1122843
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- Article
Catalytic Potential of Post‐Transition Metal Doped Graphene‐Based Single‐Atom Catalysts for the CO<sub>2</sub> Electroreduction Reaction.
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- ChemPhysChem, 2022, v. 23, n. 8, p. 1, doi. 10.1002/cphc.202200024
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- Article
Dense or Porous Packing? Two-Dimensional Self-Assembly of Star-Shaped Mono-, Bi-, and Terpyridine Derivatives.
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- ChemPhysChem, 2015, v. 16, n. 5, p. 949, doi. 10.1002/cphc.201402900
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- Article
Einstellbare Graphen/MoS<sub>2</sub> Grenzflächen durch vertikale Oberflächenfunktionalisierung.
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- Angewandte Chemie, 2024, v. 136, n. 51, p. 1, doi. 10.1002/ange.202415922
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- Article
Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 3, p. 1, doi. 10.1007/s00214-015-1625-7
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- Article
On the application of the incremental scheme to ionic solids: test of different embeddings.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 259, doi. 10.1007/s00214-005-0689-1
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- Article
Electronic and Magnetic Properties of FeCl 3 Intercalated Bilayer Graphene.
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- C, 2023, v. 9, n. 4, p. 95, doi. 10.3390/c9040095
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- Article
The zero-point energy in the molecular hydrogen crystal.
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- Molecular Physics, 2010, v. 108, n. 16, p. 2147, doi. 10.1080/00268976.2010.507226
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- Article
Electron correlation effects in cobalt fluorides CoF<sub>n</sub>.
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- International Journal of Quantum Chemistry, 2020, v. 120, n. 12, p. 1, doi. 10.1002/qua.26203
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- Article
Quantification of electron correlation effects: Quantum Information Theory vs Method of Increments.
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- International Journal of Quantum Chemistry, 2019, v. 119, n. 21, p. N.PAG, doi. 10.1002/qua.26007
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- Article
Ab initio investigation of ground-state properties of group-12 fluorides.
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- International Journal of Quantum Chemistry, 2014, v. 114, n. 14, p. 943, doi. 10.1002/qua.24695
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- Article
Application of the method of increments to the adsorption of H<sub>2</sub>S on graphene.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 13, p. 3055, doi. 10.1002/qua.22233
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- Article
The Two Structures of the Hexafluorobenzene Radical Cation C<sub>6</sub>F<sub>6</sub><sup>.+</sup>.
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- Angewandte Chemie International Edition, 2009, v. 48, n. 32, p. 5845, doi. 10.1002/anie.200900666
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- Article
Electronic and Magnetic Properties of The Graphene/RE/Ni(111) (RE: La, Yb) Intercalation‐Like Interfaces: A DFT Analysis.
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- Advanced Theory & Simulations, 2022, v. 5, n. 6, p. 1, doi. 10.1002/adts.202100621
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- Article
Modification of the Magnetic and Electronic Properties of the Graphene‐Ni(111) Interface via Halogens Intercalation.
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- Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202100319
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- Article
Stability of Hydroxo/Oxo/Fluoro Zirconates vs. Hafniates—A DFT Study.
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- Inorganics, 2022, v. 10, n. 12, p. 259, doi. 10.3390/inorganics10120259
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- Article
A Computational Study of AlF3 and ACF Surfaces.
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- Inorganics, 2018, v. 6, n. 4, p. 124, doi. 10.3390/inorganics6040124
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- Article
Computational Modelling of Pyrrolic MN 4 Motifs Embedded in Graphene for Catalyst Design.
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- Catalysts (2073-4344), 2023, v. 13, n. 3, p. 566, doi. 10.3390/catal13030566
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- Article
Electronic structure and the ground-state properties of cobalt antimonide skutterudites: Revisited with different theoretical methods.
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- Physica Status Solidi. A: Applications & Materials Science, 2013, v. 210, n. 1, p. 131, doi. 10.1002/pssa.201228453
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- Article
Controllable Graphene/MoS<sub>2</sub> Heterointerfaces by Perpendicular Surface Functionalization.
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- Angewandte Chemie International Edition, 2024, v. 63, n. 51, p. 1, doi. 10.1002/anie.202415922
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- 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
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- Publication type:
- Article
Chemical bonding of HF, HCl, and H2O onto YF3 surfaces: Quantification by first principles.
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- Journal of Computational Chemistry, 2023, v. 44, n. 25, p. 1986, doi. 10.1002/jcc.27168
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- Article
Local current analysis on defective zigzag graphene nanoribbons devices for biosensor material applications.
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- Journal of Computational Chemistry, 2021, v. 42, n. 21, p. 1475, doi. 10.1002/jcc.26557
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- Article
A Validation of Cluster Modeling in the Description of Matrix Isolation Spectroscopy.
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- Journal of Computational Chemistry, 2020, v. 41, n. 8, p. 751, doi. 10.1002/jcc.26123
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- Article
Density Functional Theory Calculations of Structural, Electronic, and Magnetic Properties of the 3d Metal Trifluorides MF<sub>3</sub> (M = Ti‐Ni) in the Solid State.
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- Journal of Computational Chemistry, 2019, v. 40, n. 11, p. 1190, doi. 10.1002/jcc.25777
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- Article
Aluminum oxo‐fluoride clusters: A first principle investigation of stability, synthetic considerations, and the interaction with water.
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- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1208, doi. 10.1002/jcc.25183
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- Article
A computational study of samarium diiodide-induced cyclizations of N-oxoalkyl-substituted methyl indole-3-carboxylates-A rationale of the diastereoselectivity.
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- Journal of Computational Chemistry, 2017, v. 38, n. 31, p. 2693, doi. 10.1002/jcc.25055
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- Publication type:
- Article
First-Principles Investigations of Two-Sided Functionalised MoS 2 Monolayer.
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- Nanomaterials (2079-4991), 2025, v. 15, n. 3, p. 193, doi. 10.3390/nano15030193
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- Article
Mechanistic Insights into Electronic Current Flow through Quinone Devices.
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- Nanomaterials (2079-4991), 2023, v. 13, n. 24, p. 3085, doi. 10.3390/nano13243085
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- Article
Cluster Formation Effect of Water on Pristine and Defective MoS 2 Monolayers.
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- Nanomaterials (2079-4991), 2023, v. 13, n. 2, p. 229, doi. 10.3390/nano13020229
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- Article
Edge Effect in Electronic and Transport Properties of 1D Fluorinated Graphene Materials.
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- Nanomaterials (2079-4991), 2022, v. 12, n. 1, p. 125, doi. 10.3390/nano12010125
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- Article
Preserving π-conjugation in covalently functionalized carbon nanotubes for optoelectronic applications.
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- Nature Communications, 2017, v. 8, n. 1, p. 14281, doi. 10.1038/ncomms14281
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- Article
Scalable Production of Nanographene and Doping via Nondestructive Covalent Functionalization.
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- Small, 2019, v. 15, n. 12, p. N.PAG, doi. 10.1002/smll.201805430
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- Article
Switchable protection and exposure of a sensitive squaraine dye within a redox active rotaxane.
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- Communications Chemistry, 2024, v. 7, n. 1, p. 1, doi. 10.1038/s42004-024-01312-1
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- Article
Interdisciplinary Workshop 2024 for Young Scientists in Algiers, Algeria.
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- Nachrichten aus der Chemie, 2024, v. 72, n. 9, p. 84, doi. 10.1002/nadc.20244144684
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- Article
Interdisciplinary Workshop 2023 for Young Scientists in Mahdia, Tunisia.
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- 2023
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- Publication type:
- Proceeding
Communication in Science: interdisziplinärer Workshop in Jordanien.
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- Nachrichten aus der Chemie, 2022, v. 70, n. 9, p. 90, doi. 10.1002/nadc.20224129829
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- Article
First-Principles Study of Adsorption of CH 4 on a Fluorinated Model NiF 2 Surface.
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- Materials (1996-1944), 2024, v. 17, n. 9, p. 2062, doi. 10.3390/ma17092062
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- Article
Correction: Anders et al. First Principle Surface Analysis of YF 3 and Isostructural HoF 3. Materials 2022, 15 , 6048.
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- 2023
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- Correction Notice
First Principle Surface Analysis of YF 3 and Isostructural HoF 3.
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- Materials (1996-1944), 2022, v. 15, n. 17, p. 6048, doi. 10.3390/ma15176048
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- Publication type:
- Article
THE METHOD OF INCREMENTS — A WAVEFUNCTION-BASED AB-INITIO CORRELATION METHOD FOR SOLIDS.
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- International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2007, v. 21, n. 13/14, p. 2204, doi. 10.1142/S0217979207043592
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- Article