8th Congress on Electronic Structure: Principles and - download pdf or read online

By Juan J. Novoa, Manuel F. Ruiz López

ISBN-10: 3642412718

ISBN-13: 9783642412714

ISBN-10: 3642412726

ISBN-13: 9783642412721

This quantity collects learn findings provided on the eighth variation of the digital constitution: ideas and purposes (ESPA-2012) foreign convention, held in Barcelona, Spain on June 26-29, 2012. The contributions conceal learn paintings on tools and basics of theoretical chemistry, chemical reactivity, bimolecular modeling, and fabrics technological know-how. initially released within the magazine Theoretical Chemistry bills, those amazing papers at the moment are to be had in a hardcover print layout, in addition to a distinct digital variation. This quantity presents worthy content material for all researchers in theoretical chemistry, and may in particular profit these examine teams and libraries with constrained entry to the journal.

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Additional info for 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012): A Conference Selection from Theoretical Chemistry Accounts

Sample text

Blatchford MA, Raveendran P, Wallen SL (2002) J Am Chem Soc 124:14818–14819 20. Danten Y, Tassaing T, Besnard M (2002) J Phys Chem A 106:11831–11840 21. Raveendran P, Wallen SL (2003) J Phys Chem B 107:1473–1477 22. Rivelino R (2008) J Phys Chem A 112:161–165 23. de Lange KM, Lane JR (2011) J Chem Phys 135:064304 24. Trung NT, Hung NP, Hue TT, Nguyen MT (2011) Phys Chem Chem Phys 13:14033–14042 25. Zhang X, Han X, Xu W (2011) J Theor Comput Chem 10:483–508 26. Altarsha M, Ingrosso F, Ruiz-Lopez MF (2012) Chem Phys Chem 13:3397–3403 27.

Facultad de Ciencia y Tecnologı´a, Universidad del Paı´s Vasco, Apdo. 644, 48080 Bilbao, Spain Reprinted from the journal 27 123 Theor Chem Acc (2013) 132:1329 constructions thus involving a polyradical system with a determined number of unpaired electrons. So far to our knowledge, only the diradicals Á(CH3B)11C–C:C– C(BCH3)11Á and trans-Á(CH3B)11C–CH=CH–C(BCH3)11Á have been synthesized [17]. Recently, we have studied the electronic structure of the simplified diradical Á(HB)11C– C:C–C(BH)11Á [12] using high-level quantum chemical models—CASPT2 [18]—for the calibration of the spinprojected method with the hybrid functional UB3LYP.

Zhao Y, Truhlar D (2008) Theoret Chem Acc 120:215–241 36. Chai J-D, Head-Gordon M (2008) Phys Chem Chem Phys 10:6615–6620 37. Reed AE, Curtiss LA, Weinhold F (1988) Chem Rev 88:899–926 38. Weinhold F, Carpenter JE (1988) In: Naaman R, Vager Z (eds) The structure of small molecules and ions. Plenum Press, New York, p 227 39.

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8th Congress on Electronic Structure: Principles and Applications (ESPA 2012): A Conference Selection from Theoretical Chemistry Accounts by Juan J. Novoa, Manuel F. Ruiz López


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