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Water‐Mediated Surface Diffusion Mechanism Enables the Cold Sintering Process: A Combined Computational and Experimental Study.
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- Angewandte Chemie, 2019, v. 131, n. 36, p. 12550, doi. 10.1002/ange.201904738
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- Article
Growth of Stable Surface Oxides on Pt(111) at Near-Ambient Pressures.
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- Angewandte Chemie, 2017, v. 129, n. 10, p. 2638, doi. 10.1002/ange.201609317
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- Article
Growth of Stable Surface Oxides on Pt(111) at Near-Ambient Pressures.
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- Angewandte Chemie International Edition, 2017, v. 56, n. 10, p. 2594, doi. 10.1002/anie.201609317
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- Article
Structures, Mechanisms, and Kinetics of Selective Ammoxidation and Oxidation of Propane over Multi-metal Oxide Catalysts.
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- Topics in Catalysis, 2008, v. 50, n. 1-4, p. 2, doi. 10.1007/s11244-008-9096-x
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- Article
DE NOVO ULTRASCALE ATOMISTIC SIMULATIONS ON HIGH-END PARALLEL SUPERCOMPUTERS.
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- International Journal of High Performance Computing Applications, 2008, v. 22, n. 1, p. 113, doi. 10.1177/1094342007085015
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- Article
Surface Buckling and Subsurface Oxygen: Atomistic Insights into the Surface Oxidation of Pt(111).
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- ChemPhysChem, 2015, v. 16, n. 13, p. 2797, doi. 10.1002/cphc.201500527
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- Article
Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 479, doi. 10.1007/s00214-008-0440-9
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- Article
Aqueous phase conversion of CO<sub>2</sub> into acetic acid over thermally transformed MIL-88B catalyst.
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- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-38506-5
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- Article
Molecular Dynamics Simulations of Water/Mucus Partition Coefficients for Feeding Stimulants in Fish and the Implications for Olfaction.
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- PLoS ONE, 2013, v. 8, n. 9, p. 1, doi. 10.1371/journal.pone.0072271
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- Article
ReaxFF reactive force field model enables accurate prediction of physiochemical and mechanical properties of crystalline and amorphous shape‐memory polyurethane.
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- Journal of Applied Polymer Science, 2023, v. 140, n. 39, p. 1, doi. 10.1002/app.54466
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- Article
Strategies for modeling diverse chemical reactions in molecular dynamics simulations of cluster bombardment.
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- Surface & Interface Analysis: SIA, 2011, v. 43, n. 1/2, p. 126, doi. 10.1002/sia.3485
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- Article
Atomistic-Scale Simulations on Graphene Bending Near a Copper Surface.
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- Catalysts (2073-4344), 2021, v. 11, n. 2, p. 208, doi. 10.3390/catal11020208
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- Article
Watching (De)Intercalation of 2D Metals in Epitaxial Graphene: Insight into the Role of Defects (Small 11/2024).
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- Small, 2024, v. 20, n. 11, p. 1, doi. 10.1002/smll.202470092
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- Article
Watching (De)Intercalation of 2D Metals in Epitaxial Graphene: Insight into the Role of Defects.
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- Small, 2024, v. 20, n. 11, p. 1, doi. 10.1002/smll.202306554
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- Article
Author Correction: A computational framework for guiding the MOCVD-growth of wafer-scale 2D materials.
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- 2022
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- Correction Notice
A computational framework for guiding the MOCVD-growth of wafer-scale 2D materials.
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- NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00936-y
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- Article
Decoupling Proton and Cation Contributions to Capacitive Charge Storage in Birnessite in Aqueous Electrolytes.
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- ChemElectroChem, 2021, v. 8, n. 22, p. 4371, doi. 10.1002/celc.202100992
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- Article
Aqueous proton transfer across single-layer graphene.
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- Nature Communications, 2015, v. 6, n. 3, p. 6539, doi. 10.1038/ncomms7539
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- Article
Oxidation-assisted ductility of aluminium nanowires.
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- Nature Communications, 2014, v. 5, n. 6, p. 3959, doi. 10.1038/ncomms4959
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- Publication type:
- Article
Water‐Mediated Surface Diffusion Mechanism Enables the Cold Sintering Process: A Combined Computational and Experimental Study.
- Published in:
- Angewandte Chemie International Edition, 2019, v. 58, n. 36, p. 12420, doi. 10.1002/anie.201904738
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- Publication type:
- Article
Linearly concatenated cyclobutane lipids form a dense bacterial membrane.
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- Nature, 2002, v. 419, n. 6908, p. 708, doi. 10.1038/nature01128
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- Article
eReaxFF force field development for BaZr<sub>0.8</sub>Y<sub>0.2</sub>O<sub>3-δ</sub> solid oxide electrolysis cells applications.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01268-9
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- Article
Enhancing the Faradaic efficiency of solid oxide electrolysis cells: progress and perspective.
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- NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01044-1
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- Article
Enhancing the Faradaic efficiency of solid oxide electrolysis cells: progress and perspective.
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- NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01044-1
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- Publication type:
- Article
Multiscale Modeling of Structure, Transport and Reactivity in Alkaline Fuel Cell Membranes: Combined Coarse-Grained, Atomistic and Reactive Molecular Dynamics Simulations.
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- Polymers (20734360), 2018, v. 10, n. 11, p. 1289, doi. 10.3390/polym10111289
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- Article
Peel-and-Stick: Mechanism Study for Efficient Fabrication of Flexible/ Transparent Thin-film Electronics.
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- Scientific Reports, 2013, p. 1, doi. 10.1038/srep02917
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- Publication type:
- Article
In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides.
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- Nature Communications, 2018, v. 9, n. 1, p. 1, doi. 10.1038/s41467-018-04610-0
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- Article
INDEEDopt: a deep learning-based ReaxFF parameterization framework.
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- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00534-4
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- Article
Investigation of Mechanical Properties in PVA Hydrogels Due to Cation Interactions Described by Reactive Forcefield Based Molecular Dynamics Simulations.
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- JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2022, v. 74, n. 12, p. 4632, doi. 10.1007/s11837-022-05482-y
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- Article
Oxygen Vacancy Injection as a Pathway to Enhancing Electromechanical Response in Ferroelectrics.
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- Advanced Materials, 2022, v. 34, n. 2, p. 1, doi. 10.1002/adma.202106426
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- Article
Tunable 2D Group‐III Metal Alloys.
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- Advanced Materials, 2021, v. 33, n. 44, p. 1, doi. 10.1002/adma.202104265
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- Article
Inactivation of the Endotoxic Biomolecule Lipid A by Oxygen Plasma Species: A Reactive Molecular Dynamics Study.
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- Plasma Processes & Polymers, 2015, v. 12, n. 2, p. 162, doi. 10.1002/ppap.201400064
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- Article
A computational chemical study of penetration and displacement of water films near mineral surfaces.
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- Geochemical Transactions, 2001, v. 2, p. 35, doi. 10.1039/b105078h
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- Article
Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium‐Ion Batteries**.
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- ChemSusChem, 2023, v. 16, n. 3, p. 1, doi. 10.1002/cssc.202201821
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- Article
The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo.
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- Angewandte Chemie International Edition, 2009, v. 48, n. 41, p. 7630, doi. 10.1002/anie.200902574
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- Article
First principle and ReaxFF molecular dynamics investigations of formaldehyde dissociation on Fe(100) surface.
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- Journal of Computational Chemistry, 2013, v. 34, n. 23, p. 1982, doi. 10.1002/jcc.23320
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- Article