„ab initio calculations“
Suchergebnisse
1.000+ Treffer
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ChemInform Abstract: High‐Pressure, High‐Temperature Single‐Crystal Growth, ab initio Electronic Structure Calculations, and Equation of State of ε‐Fe 3 N 1+x.
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Combined X‐Ray Emission Spectroscopy at Phosphorus and Nickel: Detecting Subtle Changes in Catalyst Electronic Structure at High Resolution (Small 37/2025)
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Inside Cover: Tuning the Carbon Dioxide Absorption in Amino Acid Ionic Liquids (ChemSusChem 13/2016)
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Inside Cover: Planarized and Twisted Intramolecular Charge Transfer: A Concept for Fluorophores Showing Two Independent Rotations in Excited State (Chem. Eur. J. 39/2017)
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Cover Feature: The Multiple Hydrogen‐Bonding Networks of Polyol Ribitol (Chem. Eur. J. 51/2018)
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Cover Feature: Reactivity of the Indenyl Radical (C 9 H 7) with Acetylene (C 2 H 2) and Vinylacetylene (C 4 H 4) (ChemPhysChem 11/2019)
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Cover Feature: Ab Initio Study of the Stepwise versus Concerted Fragmentation Pathways in Microhydrated Thymine Radical Cations (Chem. Eur. J. 68/2019)
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Cover Feature: Linear Relationship between 13 C NMR Chemical Shifts and the Bending of sp‐Carbon Chains (Chem. Eur. J. 55/2019)
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Inside Cover: Simulating Pump–Probe Photoelectron and Absorption Spectroscopy on the Attosecond Timescale with Time‐Dependent Density Functional Theory (ChemPhysChem 7/2013)
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Front Cover: Experimental and Theoretical Study of the Ultrafast Dynamics of a Ni 2 Dy 2 ‐Compound in DMF After UV/Vis Photoexcitation (ChemistryOpen 5/2022)
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Front Cover: Tuning the Ferrotoroidic Coupling and Magnetic Hysteresis in Double‐Triangle Complexes {Dy 3 M III Dy 3 } via the M III ‐linker (Eur. J. Inorg. Chem. 5/2021)
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Nuclear Quantum Effects Have a Significant Impact on UV/Vis Absorption Spectra of Chromophores in Water
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Nuclear Quantum Effects Have a Significant Impact on UV/Vis Absorption Spectra of Chromophores in Water
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The Mechanism for Hydrogen Abstraction by n,π* Excited Singlet States: Evidence for Thermal Activation and Deactivation through a Conical Intersection
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Formation and Structures of New Metallo‐ and Metallapolysulfanes, (MS y) + (y = 2−16) †
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Absolute Configuration of Bromochlorofluoromethane from Experimental and Ab Initio Theoretical Vibrational Raman Optical Activity †
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Diborylcarbenes as Reactive Intermediates in Double 1,2‐Rearrangements with Low Activation Enthalpies † ‡
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N‐Confused Porphyrins and Singlet Carbenes: Is There a Connection? †
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Electronic Structure of Non‐Heme High‐Valent Oxoiron Complexes with the Unprecedented (Fe 2 (μ O) 2) 3+ Core †
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A Stable Methyl Phosphane Oxide/Lithium Amide Complex: a Structural and MO Calculational Investigation of the Mechanism of Proton Abstraction by Alkali Metal Reagents †