Found: 74
Select item for more details and to access through your institution.
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:
- Publication type:
- Article
First-Principles Study of Adsorption of CH 4 on a Fluorinated Model NiF 2 Surface.
- Published in:
- Materials (1996-1944), 2024, v. 17, n. 9, p. 2062, doi. 10.3390/ma17092062
- By:
- 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:
- 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:
- Publication type:
- Article
Mechanistic Insights into Electronic Current Flow through Quinone Devices.
- Published in:
- Nanomaterials (2079-4991), 2023, v. 13, n. 24, p. 3085, doi. 10.3390/nano13243085
- By:
- 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:
- Publication type:
- Article
Interdisciplinary Workshop 2023 for Young Scientists in Mahdia, Tunisia.
- Published in:
- 2023
- By:
- Publication type:
- Proceeding
Chemical bonding of HF, HCl, and H2O onto YF3 surfaces: Quantification by first principles.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 25, p. 1986, doi. 10.1002/jcc.27168
- By:
- Publication type:
- Article
A Copper Single‐Atom Cascade Bionanocatalyst for Treating Multidrug‐Resistant Bacterial Diabetic Ulcer.
- Published in:
- Advanced Functional Materials, 2023, v. 33, n. 33, p. 1, doi. 10.1002/adfm.202301986
- By:
- Publication type:
- Article
Correction: Anders et al. First Principle Surface Analysis of YF 3 and Isostructural HoF 3. Materials 2022, 15 , 6048.
- Published in:
- 2023
- By:
- 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:
- Publication type:
- Article
The Interplay of Weakly Coordinating Anions and the Mechanical Bond: A Systematic Study of the Explicit Influence of Counterions on the Properties of (Pseudo)rotaxanes.
- Published in:
- Molecules, 2023, v. 28, n. 7, p. 3077, doi. 10.3390/molecules28073077
- By:
- 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:
- Publication type:
- Article
Cluster Formation Effect of Water on Pristine and Defective MoS 2 Monolayers.
- Published in:
- Nanomaterials (2079-4991), 2023, v. 13, n. 2, p. 229, doi. 10.3390/nano13020229
- By:
- 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:
- 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:
- Publication type:
- Article
Samarium Diiodide Acting on Acetone—Modeling Single Electron Transfer Energetics in Solution.
- Published in:
- Molecules, 2022, v. 27, n. 24, p. 8673, doi. 10.3390/molecules27248673
- By:
- 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:
- Publication type:
- Article
Studies on the local structure of the F / OH site in topaz by magic angle spinning nuclear magnetic resonance and Raman spectroscopy.
- Published in:
- European Journal of Minerology, 2022, v. 34, n. 5, p. 507, doi. 10.5194/ejm-34-507-2022
- By:
- Publication type:
- Article
First Principle Surface Analysis of YF 3 and Isostructural HoF 3.
- Published in:
- Materials (1996-1944), 2022, v. 15, n. 17, p. 6048, doi. 10.3390/ma15176048
- By:
- Publication type:
- Article
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:
- 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:
- Publication type:
- Article
Prediction of a model crystal structure for Ni<sub>2</sub>F<sub>5</sub> 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:
- Publication type:
- Article
Catalytic Potential of Post‐Transition Metal Doped Graphene‐Based Single‐Atom Catalysts for the CO<sub>2</sub> Electroreduction Reaction.
- Published in:
- ChemPhysChem, 2022, v. 23, n. 8, p. 1, doi. 10.1002/cphc.202200024
- By:
- 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:
- Publication type:
- Article
Edge Effect in Electronic and Transport Properties of 1D Fluorinated Graphene Materials.
- Published in:
- Nanomaterials (2079-4991), 2022, v. 12, n. 1, p. 125, doi. 10.3390/nano12010125
- By:
- Publication type:
- Article
Local current analysis on defective zigzag graphene nanoribbons devices for biosensor material applications.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 21, p. 1475, doi. 10.1002/jcc.26557
- By:
- Publication type:
- Article
High-pressure behavior of disodered kesterite-type Cu<sub>2</sub>ZnSnS<sub>4</sub>.
- Published in:
- Applied Physics A: Materials Science & Processing, 2021, v. 127, n. 8, p. 1, doi. 10.1007/s00339-021-04745-w
- By:
- 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:
- 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:
- 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:
- Publication type:
- Article
Electron correlation effects in cobalt fluorides CoF<sub>n</sub>.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 12, p. 1, doi. 10.1002/qua.26203
- By:
- Publication type:
- Article
A Validation of Cluster Modeling in the Description of Matrix Isolation Spectroscopy.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 8, p. 751, doi. 10.1002/jcc.26123
- By:
- 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:
- 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:
- Publication type:
- Article
Quantification of electron correlation effects: Quantum Information Theory vs Method of Increments.
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 21, p. N.PAG, doi. 10.1002/qua.26007
- By:
- 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:
- 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:
- Publication type:
- 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.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 11, p. 1190, doi. 10.1002/jcc.25777
- By:
- 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:
- Publication type:
- Article
The Crystal Structure of α‐F<sub>2</sub>: 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:
- 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:
- 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:
- Publication type:
- Article
Aluminum oxo‐fluoride clusters: A first principle investigation of stability, synthetic considerations, and the interaction with water.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1208, doi. 10.1002/jcc.25183
- By:
- Publication type:
- Article
A computational study of samarium diiodide-induced cyclizations of N-oxoalkyl-substituted methyl indole-3-carboxylates-A rationale of the diastereoselectivity.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 31, p. 2693, doi. 10.1002/jcc.25055
- By:
- Publication type:
- Article
On the Morphology of Group II Metal Fluoride Nanocrystals at Finite Temperature and Partial Pressure of HF.
- Published in:
- Molecules, 2017, v. 22, n. 4, p. 663, doi. 10.3390/molecules22040663
- By:
- 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:
- 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:
- 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:
- 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:
- Publication type:
- Article