Read e-book online Annual reports in computational chemistry. 11 PDF

By David A. Dixon

ISBN-10: 0444636811

ISBN-13: 9780444636812

ISBN-10: 044463682X

ISBN-13: 9780444636829

ISBN-10: 0444637109

ISBN-13: 9780444637109

Annual reviews in Computational Chemistry presents well timed and demanding experiences of vital subject matters in computational chemistry as utilized to all chemical disciplines. issues coated comprise quantum chemistry, molecular mechanics, strength fields, chemical schooling, and functions in educational and business settings. concentrating on the latest literature and advances within the box, every one article covers a selected 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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Extra info for Annual reports in computational chemistry. 11

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Chem. Phys. 1958, 28, 749. 41. ; Autschbach, J. Theoretical Investigation of Paramagnetic NMR Shifts in Transition Metal Acetylacetonato Complexes: Analysis of Signs, Magnitudes, and the Role of the Covalency of Ligand-Metal Bonding. Inorg. Chem. 2012, 51, 8340e8351. 42. ; Srebro, M. Delocalization Error and ‘Functional Tuning’ in Kohn-Sham Calculations of Molecular Properties. Acc. Chem. Res. 2014, 47, 2592e2602. 43. ; Bagno, A. Predicting the NMR Spectra of Paramagnetic Molecules by DFT: Application to Organic Free Radicals and Transition-Metal Complexes.

Introduction 2. Historical Development of Nonlocal Density Functional Correlation Kernels 3. The Nonlocal Correlation Density Functional VV10: An Elegant and Seamless Approximation 4. 6 Physisorption of Small Molecules 5. Roadmap: Future Directions and Challenges 6. Conclusions Acknowledgments References 38 42 45 51 52 61 69 76 82 87 92 94 95 95 Abstract In this chapter, we review the most relevant attempts to merge the Vydrov and van Voorhis nonlocal density-dependent functional kernel (VV10) with modern density functionals to accurately describe van der Waals interactions with a reasonable computational cost.

Solid-state 17O NMR Spectroscopy of Paramagnetic Coordination Compounds. Angew. Chem. Int. Ed. 2015, 54, 4753e4757. 53. ; Chen, P. P. The Characterization of the Saddle Shaped Nickel(III) Porphyrin Radical Cation: an Explicative NMR Model for a Ferromagnetically Coupled Metallo-Porphyrin Radical. Chem. Commun. 2014, 50, 14265e14268. 54. ; Vaara, J. 1H Chemical Shifts in Paramagnetic Co(II) Pyrazolylborate Complexes: A First-Principles Study. J. Chem. Theory Comput. 2015, 11, 1683e1691. 55. ; Vaara, J.

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

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