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By Michael Springborg, Jan-Ole Joswig, Agnieszka Beata Kuc, Welchy Cavalcanti, Stefano Leoni, Patricio Fuentealba, Timo Fleig, Martin Korth, Yi-Fan Han

In a box as various as Chemical Modelling it may be tough to take care of with the literature, or become aware of the most recent functions of computational and theoretical chemistry. professional Periodical experiences current accomplished and important reports of the hot literature, supplying the reader with knowledgeable opinion and most up-to-date special info of their field.

The newest quantity of Chemical Modelling provides a various diversity of authors invited via the amount editors to study and file the key advancements within the box. themes contain Quantum Chemistry of huge structures, Theoretical reports of detailed Relativity in Atoms and Molecules, MOFs: From conception in the direction of functions, and Multi-Scale Modelling.

For skilled researchers and people simply getting into the sphere of chemical modelling, this most recent professional Periodical record is a vital source for any learn staff lively within the box or chemical sciences library.

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Bergin, P. J. King, U. Khan, K. Young, A. Gaucher, S. De, R. J. Smith, I. V. Shvets, S. K. Arora, G. -Y. Kim, K. Lee, G. T. Kim, G. S. Duesberg, T. Hallam, J. J. Boland, J. J. Wang, J. F. Donegan, J. C. Grunlan, G. Moriarty, A. Shmeliov, R. J. Nicholls, J. M. Perkins, E. M. Grieveson, K. Theuwissen, D. W. McComb, P. D. Nellist and V. Nicolosi, Science, 2011, 331, 568. B. Radisavljevic, A. Radenovic, J. Brivio, V. Giacometti and A. Kis, Nat. , 2011, 6, 147. H. Wang, L. -H. Lee, Y. Shi, A. L. Hsu, M.

However, HOMO/LUMO band crossing indicates a forbidden mechanism, in its concerted version. Additionally, while a simple cubic arrangement is adopted by phosphorus, this happens at higher pressures outside of the relevant pressure range for the A7–A17. There seems thus to be a complication in putting a Peierls distortion in place. One crucial point may be the s–p orbital hybridization, which is responsible for lone pair formation, which however suppresses Fermi surface nesting, expected in a Peierls system.

Gemming and G. Seifert, Phys. Status Solidi B, 2006, 243, 1757. I. Milosevic, T. Vukovic, M. Damnjanovic and B. Nikolic, Eur. Phys. J. B, 2000, 17, 707. ¨hler and R. Tenne, J. Phys. Chem. B, 2002, 106, 2497. G. Seifert, T. Ko W. Li, G. Zhang, M. -W. , 2014, 7, 518. T. Lorenz, D. -O. Joswig and G. Seifert, J. Phys. Chem. C, 2012, 116, 11714. K. S. Nagapriya, O. Goldbart, I. Kaplan-Ashiri, G. Seifert, R. Tenne and E. Joselevich, Phys. Rev. , 2008, 101, 195501. J. Xiao, M. Long, X. Li, H. Xu, H. Huang and Y.

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