Journal ArticleDOI
Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations
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This article is published in Journal of the American Chemical Society.The article was published on 1990-11-01. It has received 5862 citations till now. The article focuses on the topics: Chemical shift & Atomic orbital.read more
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Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
TL;DR: The chain-of-spheres method (COS) for approximating two-electron integrals is applied to Hartree-Fock and density functional theory calculations of nuclear magnetic resonance chemical shielding tensors, based on gauge-including atomic orbitals.
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A hybrid quantum mechanical and empirical model for the prediction of isotropic 13C shielding constants of organic molecules
TL;DR: In this paper, a comparison is made between shifts calculated using Hartree-Fock (HF), Moller-Plesset perturbation theory (MP2), and density functional theory (DFT).
Journal ArticleDOI
Al Organization in the SSZ-13 Zeolite. Al Distribution and Extraframework Sites of Divalent Cations
Kinga Mlekodaj,Jiri Dedecek,Veronika Pashkova,Edyta Tabor,Petr Klein,Martina Urbanova,Robert Karcz,Petr Sazama,Sarah R. Whittleton,Haunani M. Thomas,Anna V. Fishchuk,Stepan Sklenak +11 more
TL;DR: In this paper, the placement of the Al-O-(Si-O)2-Al and Al -O-3-Al sequences in the zeolite framework was determined (Al-O−Si−O−Al sequences are absent).
Journal ArticleDOI
The Hexahydro‐closo‐hexaborate Dianion [B6H6]2– and Its Derivatives
W. Preetz,Gerhard Peters +1 more
TL;DR: In this paper, the authors present a comprehensive survey up to the beginning of 1999 of the chemical properties of hydro-closo-borate derivatives, including structural and spectroscopic data together with more sophisticated theoretical investigations by high level ab initio methods.
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Quantum mechanical, spectroscopic studies (FT-IR, FT-Raman, NMR, UV) and normal coordinates analysis on 3-([2-(diaminomethyleneamino) thiazol-4-yl] methylthio)-N′-sulfamoylpropanimidamide
TL;DR: The linear polarizability and first order hyperpolarizabilities of the studied molecule indicate that the compound is a good candidate for nonlinear optical materials.