„Principles“
Suchergebnisse
10.000+ Treffer
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First‐Principles Calculations of Fischer–Tropsch Processes Catalyzed by Nitrogenase Enzymes
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A First‐Principles DFT Study on the Active Sites of Pd‐Cu‐Cl x/Al 2 O 3 Catalyst for Low‐Temperature CO Oxidation
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Study on Lithium Insertion in Lepidocrocite and λ ‐MnO 2 Type TiO 2: A First‐Principles Prediction
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Accelerated Materials Design of Lithium Superionic Conductors Based on First‐Principles Calculations and Machine Learning Algorithms
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Probing the Synthesis of Two‐Dimensional Boron by First‐Principles Computations †
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X‐ray Crystallographic and First‐Principles Theoretical Studies of K 2 (TcOCl 5) and UV/Vis Investigation of the (TcOCl 5) 2– and (TcOCl 4) – Ions
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Spontaneous Structural Distortion and Quasi‐One‐Dimensional Quantum Confinement in a Single‐Phase Compound
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Stability of Pristine and Defective SnTe Surfaces from First Principles
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Melting at High Pressure: Can First‐Principles Computational Chemistry Challenge Diamond‐Anvil Cell Experiments? †
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First‐Principles Calculations of Lithium‐Ion Migration at a Coherent Grain Boundary in a Cathode Material, LiCoO 2
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Modeling the Impact of Solid Surfaces in Thermal Degradation Processes
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Zu “First‐Principles”‐Berechnungen von Elektronenstoß‐induzierten Massenspektren von Molekülen †
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Probing the Synthesis of Two‐Dimensional Boron by First‐Principles Computations †
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Towards First Principles Calculation of Electron Impact Mass Spectra of Molecules †
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Anti‐ferrodistortive‐Like Oxygen‐Octahedron Rotation Induced by the Oxygen Vacancy in Cubic SrTiO 3
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Ultralow Contact Resistance at an Epitaxial Metal/Oxide Heterojunction Through Interstitial Site Doping
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A First‐Principles Study of Electronic Structure of the Laves Phase MgZn 2
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Superhalogens as Building Blocks of Halogen‐Free Electrolytes in Lithium‐Ion Batteries †
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Adsorption Mechanism of Acetylene Hydrogenation
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Superhalogens as Building Blocks of Halogen‐Free Electrolytes in Lithium‐Ion Batteries †