Reply to 'comment on "extending Hirshfeld-I to bulk and periodic materials"'

Journal of Computational Chemistry

Volumn 34, Issue 5, 2013, Pages 422-427

  Vanpoucke, Danny E P ^a   Van Driessche, Isabel ^a   Bultinck, Patrick ^a  

^a GHENT UNIVERSITY   (Belgium)

Author keywords

atomic charges; atoms in molecules; density functional theory; Hirshfeld I; La2Ce2O7; MgO; NaF; SrTiO3

Indexed keywords

ATOMIC CHARGE; ATOMS IN MOLECULES; HIRSHFELD-I; MGO; NAF; SRTIO;

ATOMS; CERIUM; DENSITY FUNCTIONAL THEORY; SODIUM CHLORIDE; STRONTIUM TITANATES;

IODINE;

EID: 84872860935     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23193     Document Type: Review

References (45)

1. D.E.P. Vanpoucke, P. Bultinck, I. Van Driessche, J. Comput. Chem. doi: 10.1002/jcc.23088.
2. F. L. Hirshfeld, Theor. Chim. Acta 1977, 44, 129.
3. T. A. Manz, J. Comput. Chem. 2012, preceding Comment.
4. P. Bultinck, P. L. A. Popelier, Atoms in Molecules and Population Analysis; Taylor and Francis: Boca Raton, 2009; pp. 215-227.
5. R. G. Parr, P. W. Ayers, R. F. Nalewajski, J. Phys. Chem. A 2005, 109, 3957.
6. R. F. W. Bader, C. F. Matta, J. Phys. Chem. A 2004, 108, 8385.
7. C. F. Matta, R. F. W. Bader, J. Phys. Chem. A 2006, 110, 6365.
8. C. F. Guerra, J. W. Handgraaf, E. J. Baerends, F. M. Bickelhaupt, J. Comput. Chem. 2004, 25, 189.
9. T. A. Manz, D. S. Sholl, J. Chem. Theory Comput. 2010, 6, 2455.
10. R. T. Sanderson, Science 1951, 114, 670.
11. R. T. Sanderson, J. Am. Chem. Soc. 1983, 105, 2259.
12. R. G. Parr, W. Yang, Density-functional theory of atoms and molecules, In R. Breslow, J. B. Goodenough, J. Halpern FRS, J. S. Rowlinson, FRS, International Series of Monographs on Chemistry, Vol. 16; Oxford Science Publications: Oxford, 1989.
13. P. Bultinck, C. Van Alsenoy, P. W. Ayers, R. Carbõ-Dorca, J. Chem. Phys. 2007, 126, 144111.
14. P. Bultinck, P. W. Ayers, S. Fias, K. Tiels, C. Van Alsenoy, Chem. Phys. Lett. 2007, 444, 205.
15. D. Ghillemijn, P. Bultinck, D. Van Neck, P. W. Ayers, J. Comput. Chem. 2011, 32, 1561.
16. S. Van Damme, P. Bultinck, S. Fias, J. Chem. Theory Comput. 2009, 5, 334.
17. T. Verstraelen, S. V. Sukhomlinov, V. Van Speybroeck, M. Waroquier, K. S. Smirnov, J. Phys. Chem. C 2012, 116, 490.
18. W. J. Mortier, S. K. Ghosh, S. Shankar, J. Am. Chem. Sci. 1986, 108, 4315.
19. T. Verstraelen, V. Van Speybroeck, M. Waroquier, J. Chem. Phys. 2009, 131, 044127.
20. T. Verstraelen, P. Bultinck, V. Van Speybroeck, P. W. Ayers, D. Van Neck, M. Waroquier, J. Chem. Theor. Comput. 2011, 7, 1750.
21. P. Bultinck, W. Langenaeker, P. Lahorte, F. De Proft, P. Geerlings, C. Van Alsenoy, J. P. Tollenaere, J. Phys. Chem. A 2002, 106, 7895.
22. T. C. Lillestolen, R. J. Wheatley, Chem. Commun. 2008, 45, 5909.
23. T. C. Lillestolen, R. J. Wheatley, J. Chem. Phys. 2009, 131, 144101.
24. P. Bultinck, D. L. Cooper, D. Van Neck, Phys. Chem. Chem. Phys. 2009, 11, 3424.
25. T. A. Manz, D. S. Sholl, J. Chem. Theory Comput. 2012, 8, 2844.
26. T. Verstraelen, E. Pauwels, F. De Proft, V. Van Speybroeck, P. Geerlings, M. Waroquier, J. Chem. Theory Comput. 2012, 8, 661.
27. R. E. Watson, Phys. Rev. 1958, 111, 1108.
28. D. E. P. Vanpoucke, P. Bultinck, S. Cottenier, V. Van Speybroeck, I. Van Driessche, Phys. Rev. B 2011, 84, 054110.
29. G. Henkelman, A. Arnaldsson, H. Jõnsson, Comput. Mater. Sci. 2006, 36, 354.
30. R. F. W. Bader, Atoms in Molecules: A Quantum Theory; Oxford University Press, Oxford, UK, 1990.
31. R. F. W. Bader, Chem. Rev. 1991, 91, 893.
32. W. Tang, E. Sanville, G. Henkelman, J. Phys.: Condens. Matter 2009, 21, 084204.
33. G. Vidal-Valat, J. P. Vidal, K. Kurki-Suonio, Acta Crystallogr. A 1978, 34, 594.
34. J. M. Zuo, M. O'Keeffe, P. Rez, J. C. H. Spence, Phys. Rev. Lett. 1997, 78, 4777.
35. V. Tsirelson, A. Avilov, Y. Abramov, E. Belokoneva, R. Kitaneh, D. Feil, Acta Crystallogr. B 1998, 54, 8.
36. S. Israel, R. Saravanan, N. Srinivasan, S. Mohanlal, J. Phys. Chem. Solids 2003, 64, 879.
37. V. I. Lebedev, D. Laikov, Doklady Math. 1999, 59, 477.
38. D. E. P. Vanpoucke, S. Cottenier, V. Van Speybroeck, P. Bultinck, I. Van Driessche, Appl. Surf. Sci. 2012, 260, 32.
39. D. E. P. Vanpoucke, P. Bultinck, S. Cottenier, V. Van Speybroeck, I. Van Driessche, Submitted for publication.
40. S.-H. Wei, L. G. Ferreira, J. E. Bernard, A. Zunger, Phys. Rev. B 1990, 42, 9622.
41. A. Zunger, S.-H. Wei, L. G. Ferreira, J. E. Bernard, Phys. Rev. Lett. 1990, 65, 353.
42. D. E. P. Vanpoucke, and, G. Brocks, Phys. Rev. B 2008, 77, 241308 (R).
43. D. E. P. Vanpoucke, G. Brocks, Mater. Res. Soc. Symp. Proc. 2009, 1177E, 1177, In Computational Nanoscience How to Exploit Synergy between Predictive Simulations and Experiment.
44. D. E. P. Vanpoucke, G. Brocks, Phys. Rev. B 2010, 81, 085410.
45. D. E. P. Vanpoucke, G. Brocks, Phys. Rev. B 2010, 81, 235434.