Annual reports in computational chemistry. 11 by David A. Dixon

By David A. Dixon

Annual stories in Computational Chemistry offers well timed and significant experiences of vital issues in computational chemistry as utilized to all chemical disciplines. themes coated comprise quantum chemistry, molecular mechanics, strength fields, chemical schooling, and functions in educational and business settings. concentrating on the newest literature and advances within the box, each one article covers a particular subject of significance to computational chemists.

  • Quantum chemistry
  • Molecular mechanics
  • Force fields
  • Chemical schooling and functions in educational and commercial settings

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Pennanen, T. ; Vaara, J. Magnetic Properties of Ni2þ(aq) from First Principles. J. Chem. Theory Comput. 2011, 7, 3248e3260. 57. ; Bagno, A. Direct Detection of 17O in [Gd(DOTA)]À by NMR Spectroscopy. Chem. Eur. J. 2015, 21, 1955e1960. 58. ; Bagno, A. Predicting the Spin State of Paramagnetic Iron Complexes by DFT Calculation of Proton NMR Spectra. Dalton Trans. 2014, 43, 9486e9496. 59. ; Driess, M. Synthesis, Reactivity, and Electronic Structure of a Bioinspired Heterobimetallic [Ni(m-S2)Fe] Complex with Disulfur Monoradical Character.

Phys. 2008, 129, 184114 (9 pages). 24. ; Bolvin, H. Magnetic Properties of a Fourfold Degenerate State: Np4þ Ion Diluted in Cs2 ZrCl6. J. Electron. Spectrosc. 2014, 194, 74e80. 34 Jochen Autschbach 25. ; Arbuznikov, A. ; Malkina, O. ; Malkin, V. ; K€ ohler, F. ; Kaupp, M. Density Functional Calculations of NMR Shielding Tensors for Paramagnetic Systems with Arbitrary Spin Multiplicity: Validation on 3d Metallocenes. J. Chem. Phys. 2007, 126, 024107 (19 pages). 26. Pennanen, T. ; Vaara, J. Nuclear Magnetic Resonance Chemical Shift in an Arbitrary Electronic Spin State.

In its first tests, the vdW-DF approximation was able to predict attractive interactions between, for instance, two Ar and Kr atoms, in contrast to the standard revPBE exchange-correlation functional (Figure 2) (45). Additionally, a reasonable agreement between the potential energy curves computed for the atop-parallel (sandwich-type) benzene dimer with the vdW-DF functional and the reference CCSD(T) method was also found (Figure 3) (45). Nevertheless, the intermolecular distances were in general overestimated (45).

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