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Frontispiece: Approaching Dissolved Species in Ammonoacidic GaN Crystal Growth: A Combined Solution NMR and Computational Study.
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- Chemistry - A European Journal, 2020, v. 26, n. 31, p. 1, doi. 10.1002/chem.202083164
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- Article
Approaching Dissolved Species in Ammonoacidic GaN Crystal Growth: A Combined Solution NMR and Computational Study.
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- Chemistry - A European Journal, 2020, v. 26, n. 31, p. 7008, doi. 10.1002/chem.201904657
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- Article
Titelbild: Small‐Molecular‐Weight Additives Modulate Calcification by Interacting with Prenucleation Clusters on the Molecular Level (Angew. Chem. 40/2022).
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- Angewandte Chemie, 2022, v. 134, n. 40, p. 1, doi. 10.1002/ange.202212472
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- Article
Small‐Molecular‐Weight Additives Modulate Calcification by Interacting with Prenucleation Clusters on the Molecular Level**.
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- Angewandte Chemie, 2022, v. 134, n. 40, p. 1, doi. 10.1002/ange.202208475
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- Article
Gezielte Dehydratisierung als Synthesewerkzeug zur Herstellung eines neuen Na<sub>4</sub>SnS<sub>4</sub>‐Polymorphs: Kristallstruktur, Na<sup>+</sup>‐Leitfähigkeit und Einfluss der Sb‐Substitution.
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- Angewandte Chemie, 2022, v. 134, n. 36, p. 1, doi. 10.1002/ange.202202182
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- Article
Deciphering the molecular mechanism of water boiling at heterogeneous interfaces.
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- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-99229-5
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- Article
Molecular Simulations and Network Analyses of Surface/Interface Effects in Epoxy Resins: How Bonding Adapts to Boundary Conditions.
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- Polymers (20734360), 2022, v. 14, n. 19, p. 4069, doi. 10.3390/polym14194069
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- Article
Multi-Scale Modelling of Plastic Deformation, Damage and Relaxation in Epoxy Resins.
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- Polymers (20734360), 2022, v. 14, n. 16, p. 3240, doi. 10.3390/polym14163240
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- Article
Interfaces in reinforced epoxy resins: from molecular scale understanding towards mechanical properties.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05654-w
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- Article
Molecular dynamics simulation study of NH<sub>4</sub><sup>+</sup> and NH<sub>2</sub><sup>−</sup> in liquid ammonia: interaction potentials, structural and dynamical properties.
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- Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05110-1
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- Article
Benchmarking and optimization of molecular simulation models of zinc dialkyldithiophosphate and calcium sulfonate oil additives.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3980-0
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- Article
Improved GAFF2 parameters for fluorinated alkanes and mixed hydro- and fluorocarbons.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-018-3911-5
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- Article
Molecular modeling of amorphous, non-woven polymer networks.
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- Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2819-6
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- Article
Charge distribution analysis in $$ {\mathbf{Ag}}_{\mathbf{n}}^{\mathbf{m}+} $$clusters: molecular modeling and DFT calculations.
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- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2111-1
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- Article
A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3455, doi. 10.1007/s00894-011-1336-5
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- Article
Molecular mechanics modeling of azobenzene-based photoswitches.
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- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2479, doi. 10.1007/s00894-011-1270-6
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- Article
Molecular dynamics simulation of ionic conductors: perspectives and limitations.
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- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1531, doi. 10.1007/s00894-010-0877-3
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- Article
On the molecular mechanisms of the acid-induced dissociation of hydroxy-apatite in water.
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- Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1525, doi. 10.1007/s00894-010-0855-9
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- Article
Atomistic modeling of apatite-collagen composites from molecular dynamics simulations extended to hyperspace.
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- Journal of Molecular Modeling, 2011, v. 17, n. 1, p. 73, doi. 10.1007/s00894-010-0707-7
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- Article
Improving the Performance of Organic Thin-Film Transistors by Ion Doping of Ethylene-Glycol-Based Self-Assembled Monolayer Hybrid Dielectrics.
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- Advanced Materials, 2015, v. 27, n. 48, p. 8023, doi. 10.1002/adma.201503911
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- Article
Assessing the mechanical properties of molecular materials from atomic simulation.
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- AIMS Materials Science, 2021, v. 8, n. 6, p. 867, doi. 10.3934/matersci.2021053
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- Article
The link between nutritional status and insulin sensitivity is dependent on the adipocyte-specific peroxisome proliferator-activated receptor-gamma2 isoform.
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- 2005
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- Publication type:
- journal article
On the Role of Amides and Imides for Understanding GaN Syntheses from Ammonia Solution: Molecular Mechanics Models of Ammonia, Amide and Imide Interactions with Gallium Nitride.
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- ChemPhysChem, 2022, v. 23, n. 13, p. 1, doi. 10.1002/cphc.202200117
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- Article
Tailored Solution‐Based N‐heterotriangulene Thin Films: Unravelling the Self‐Assembly.
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- ChemPhysChem, 2021, v. 22, n. 11, p. 1079, doi. 10.1002/cphc.202100164
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- Article
Thermodynamics and Kinetics of Prenucleation Clusters, Classical and Non-Classical Nucleation.
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- ChemPhysChem, 2015, v. 16, n. 10, p. 2069, doi. 10.1002/cphc.201500231
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- Article
Fluorapatite-Gelatine Nanocomposite Superstructures: New Insights into a Biomimetic System of High Complexity.
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- ChemPhysChem, 2010, v. 11, n. 9, p. 1851, doi. 10.1002/cphc.201000232
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- Article
Inside Cover: Fluorapatite-Gelatine Nanocomposite Superstructures: New Insights into a Biomimetic System of High Complexity (ChemPhysChem 9/2010).
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- ChemPhysChem, 2010, v. 11, n. 9, p. 1794, doi. 10.1002/cphc.201090041
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- Article
Motif Reconstruction in Clusters and Layers: Benchmarks for the Kawska-Zahn Approach to Model Crystal Formation.
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- ChemPhysChem, 2010, v. 11, n. 4, p. 847, doi. 10.1002/cphc.200900907
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- Article
Investigations on the growth of bismuth oxido clusters and the nucleation to give metastable bismuth oxide modifications.
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- Zeitschrift für Kristallographie. Crystalline Materials, 2017, v. 232, n. 1-3, p. 185, doi. 10.1515/zkri-2016-1970
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- Article
Fundamental theoretical and practical investigations of the polymorph formation of small amphiphilic molecules, their co-crystals and salts.
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- Zeitschrift für Kristallographie. Crystalline Materials, 2017, v. 232, n. 1-3, p. 55, doi. 10.1515/zkri-2016-1977
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- Article
The formation of CdS quantum dots and Au nanoparticles.
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- Zeitschrift für Kristallographie. Crystalline Materials, 2017, v. 232, n. 1-3, p. 39, doi. 10.1515/zkri-2016-1978
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- Article
Local Charge Distribution in Ga x Pd y Intermetallics: Characterizing Catalyst Surfaces from Large-Scale Molecular Mechanics Simulations.
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- Crystals (2073-4352), 2024, v. 14, n. 7, p. 592, doi. 10.3390/cryst14070592
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- Article
Nonclassical Nucleation—Role of Metastable Intermediate Phase in Crystal Nucleation: An Editorial Prefix.
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- Crystals (2073-4352), 2021, v. 11, n. 2, p. 174, doi. 10.3390/cryst11020174
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- Article
On the Role of Water in Amide Hydrolysis.
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- European Journal of Organic Chemistry, 2004, v. 2004, n. 19, p. 4020, doi. 10.1002/ejoc.200400316
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- Article
From Composites to Solid Solutions: Modeling of Ionic Conductivity in the CaF<sub>2</sub>-BaF<sub>2</sub> System.
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- Chemistry - A European Journal, 2012, v. 18, n. 20, p. 6225, doi. 10.1002/chem.201102410
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- Article
Mimicking the Growth of a Pathologic Biomineral: Shape Development and Structures of Calcium Oxalate Dihydrate in the Presence of Polyacrylic Acid.
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- Chemistry - A European Journal, 2012, v. 18, n. 13, p. 4000, doi. 10.1002/chem.201102228
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- Article
Size-Dependent Phase Stability of a Molecular Nanocrystal: a Proxy for Investigating the Early Stages of Crystallization.
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- Chemistry - A European Journal, 2011, v. 17, n. 40, p. 11186, doi. 10.1002/chem.201100710
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- Article
Hydrolysis of a Basic Bismuth Nitrate-Formation and Stability of Novel Bismuth Oxido Clusters.
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- Chemistry - A European Journal, 2011, v. 17, n. 25, p. 6985, doi. 10.1002/chem.201100673
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- Publication type:
- Article
Atomistic In Situ Investigation of the Morphogenesis of Grains during Pressure-Induced Phase Transitions: Molecular Dynamics Simulations of the B1-B2 Transformation of RbCl.
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- Chemistry - A European Journal, 2010, v. 16, n. 45, p. 13385, doi. 10.1002/chem.201001481
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- Article
Atomistic Characterisation of Li<sup>+</sup> Mobility and Conductivity in Li<sub>7− x</sub>PS<sub>6− x</sub>I<sub> x</sub> Argyrodites from Molecular Dynamics Simulations, Solid-State NMR, and Impedance Spectroscopy.
- Published in:
- Chemistry - A European Journal, 2010, v. 16, n. 28, p. 8347, doi. 10.1002/chem.201000501
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- Publication type:
- Article
Lithium Argyrodites with Phosphorus and Arsenic: Order and Disorder of Lithium Atoms, Crystal Chemistry, and Phase Transitions.
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- Chemistry - A European Journal, 2010, v. 16, n. 7, p. 2198, doi. 10.1002/chem.200902470
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- Article
Control of Channel Shapes in a Microporous Manganese(II)-Borophosphate Framework by Variation of Size and Shape of Organic Template Cations.
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- Chemistry - A European Journal, 2007, v. 13, n. 6, p. 1737, doi. 10.1002/chem.200601349
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- Article
Synthesis and Characterization of Gelatin-Based Magnetic Hydrogels.
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- Advanced Functional Materials, 2014, v. 24, n. 21, p. 3187, doi. 10.1002/adfm.201303547
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- Publication type:
- Article
Towards an atomistic understanding of apatite–collagen biomaterials: linking molecular simulation studies of complex-, crystal- and composite-formation to experimental findings.
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- Journal of Materials Science, 2007, v. 42, n. 21, p. 8966, doi. 10.1007/s10853-007-1586-x
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- Article
Molecular Dynamics Simulation of Silicone Oil Polymerization from Combined QM/MM Modeling.
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- Polymers (20734360), 2024, v. 16, n. 12, p. 1755, doi. 10.3390/polym16121755
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- Article
Molecular Mechanisms of ZnO Nanoparticle Dispersion in Solution: Modeling of Surfactant Association, Electrostatic Shielding and Counter Ion Dynamics.
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- PLoS ONE, 2015, v. 10, n. 5, p. 1, doi. 10.1371/journal.pone.0125872
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- Article
Shearing in a Biomimetic Apatite-Protein Composite: Molecular Dynamics of Slip Zone Formation, Plastic Flow and Backcreep Mechanisms.
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- PLoS ONE, 2014, v. 9, n. 4, p. 1, doi. 10.1371/journal.pone.0093309
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- Article
The Orphan Adhesion-GPCR GPR126 Is Required for Embryonic Development in the Mouse.
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- PLoS ONE, 2010, v. 5, n. 11, p. 1, doi. 10.1371/journal.pone.0014047
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- Article
Molecular Mechanisms of [Bi<sub>6</sub>O<sub>4</sub>(OH)<sub>4</sub>](NO<sub>3</sub>)<sub>6</sub> Precursor Activation, Agglomeration, and Ripening towards Bismuth Oxide Nuclei.
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- European Journal of Inorganic Chemistry, 2015, v. 2015, n. 7, p. 1178, doi. 10.1002/ejic.201402751
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- Article
Intrinsic Electric Dipole Fields and the Induction of Hierarchical Form Developments in Fluorapatite–Gelatine Nanocomposites: A General Principle for Morphogenesis of Biominerals?We thank the Fonds der Chemischen Industrie for generous support. We also thank Dr. W. Carrillo-Cabrera and Dr. P. Formanek for fruitful discussions and experimental help with FIB.
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- Angewandte Chemie International Edition, 2006, v. 45, n. 12, p. 1911, doi. 10.1002/anie.200504465
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- Article