Point atomic multipole moments for simulation of electrostatic potential and field in all-siliceous zeolites
Author:
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.21830/fullpdf
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1. Investigation of the structure of zeolites by solid-state high-resolution silicon-29 NMR spectroscopy
2. Solid-state oxygen-17 nuclear magnetic resonance spectroscopic studies of zeolites and related systems. 2
3. 17O Magic Angle Spinning NMR Studies of Brønsted Acid Sites in Zeolites HY and HZSM-5
4. Electronic Properties of theSi/SiO2Interface from First Principles
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1. Comparing Cosine and Sine Functions for Calculating the Magnetic Shielding of 29Si Nuclei across Siliceous Zeolites;The Journal of Physical Chemistry C;2023-12-08
2. A forgotten participant in pore deblocking of zeolites: dicarbonate in NaMeA zeolites, Me = Na, K, Rb, Cs;Physical Chemistry Chemical Physics;2023
3. Distributed Atomic Multipole Moments for Solving Problems of Computational Chemistry;Russian Journal of Physical Chemistry A;2019-09-24
4. Point charges and atomic multipole moments of Si and O in amorphous SiO2 for the estimation of the electrostatic field and potential;Journal of Structural Chemistry;2014-05
5. Modeling CO2 Adsorption in Zeolites Using DFT-Derived Charges: Comparing System-Specific and Generic Models;The Journal of Physical Chemistry C;2013-11-08
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