DFT calculations of magnetic parameters for molybdenum complexes and hydroxymethyl intermediates trapped on silica surface
Author:
Publisher
Elsevier BV
Subject
Spectroscopy,Instrumentation,Atomic and Molecular Physics, and Optics,Analytical Chemistry
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1. Magnetic exchange coupling of chalcogen-centered radicals mediated via the 2D curved π-network: A broken-symmetry approach;Computational Materials Science;2016-07
2. Structure of Isolated Molybdenum(VI) and Molybdenum(IV) Oxide Species on Silica: Periodic and Cluster DFT Studies;The Journal of Physical Chemistry C;2012-02-28
3. Applications to Molecular ScienceApplications to Molecular Science;Principles and Applications of ESR Spectroscopy;2010-11-20
4. Interaction of CH2OH with silver cation in Ag–A/CH3OH zeolite: A DFT study;Chemical Physics Letters;2009-02
5. Determining the Geometry and Magnetic Parameters of Fluorinated Radicals by Simulation of Powder ESR Spectra and DFT Calculations: The Case of the Radical RCF2CF2• in Nafion Perfluorinated Ionomers;The Journal of Physical Chemistry B;2007-07-24
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