Download PDF by Juan J. Novoa, Manuel F. Ruiz López: 8th Congress on Electronic Structure: Principles and

By Juan J. Novoa, Manuel F. Ruiz López

ISBN-10: 3642412718

ISBN-13: 9783642412714

ISBN-10: 3642412726

ISBN-13: 9783642412721

This quantity collects study findings offered on the eighth version of the digital constitution: ideas and functions (ESPA-2012) foreign convention, held in Barcelona, Spain on June 26-29, 2012. The contributions disguise learn paintings on equipment and basics of theoretical chemistry, chemical reactivity, bimolecular modeling, and fabrics technological know-how. initially released within the magazine Theoretical Chemistry bills, those striking papers at the moment are on hand in a hardcover print layout, in addition to a distinct digital version. This quantity presents beneficial content material for all researchers in theoretical chemistry, and may specifically profit these learn teams and libraries with restricted entry to the journal.

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Yang H-J, Tian J, Kim H (2010) J Chem Eng Data 55:4130–4139 10. Liu J-F, Yang H-J, Wang W, Li Z (2008) J Chem Eng Data 53:2189–2192 11. Yang Z, Yang H-J, Tian J, Guo C-Y, Kim H (2011) J Chem Eng Data 56:1191–1196 12. Potluri VK, Xu J, Enick R, Beckman E, Hamilton AD (2002) Org Lett 4:2333–2335 13. Sarbu T, Styranec T, Beckman EJ (2000) Nature 405:165–168 14. Miller MB, Luebke DR, Enick RM (2010) Energy Fuels 24:6214–6219 15. Wang W, Yang H-J, Hu J, Guo C-Y (2009) J Supercrit Fluids 51:181–187 16.

Sarbu T, Styranec T, Beckman EJ (2000) Nature 405:165–168 14. Miller MB, Luebke DR, Enick RM (2010) Energy Fuels 24:6214–6219 15. Wang W, Yang H-J, Hu J, Guo C-Y (2009) J Supercrit Fluids 51:181–187 16. Miller DJ, Hawthorne SB, Clifford AA, Zhu S (1996) J Chem Eng Data 41:779–786 17. Mohamed A, Sagisaka M, Hollamby M, Rogers SE, Heenan RK, Dyer R, Eastoe J (2012) Langmuir 28:6299–6306 18. Raveendran P, Wallen SL (2002) J Am Chem Soc 124:7274– 7275 19. Blatchford MA, Raveendran P, Wallen SL (2002) J Am Chem Soc 124:14818–14819 20.

1 and CO2 are reported in A compound 11, that is N,N’-dimethylurea with both methyl groups in syn periplanar position with respect to C=O. We report as Supporting Information the interaction energies 123 corrected by the zero point energy (ZPE) contribution, enthalpies and entropies (MP2/aug-cc-pVDZ level) as obtained from the harmonic vibrational frequencies 36 Reprinted from the journal Theor Chem Acc (2013) 132:1326 Table 1 Calculated interaction energies (in kcal/mol) for the complexes in Fig.

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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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