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179. A. Pomogaeva, F.L. Gu, A. Imamura, Y. Aoki, Theor. Chem. Acta 125, 453 (2010)
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189. U.C. Singh, P.A. Kollman, J. Comput. Chem. 5, 129 (1984)
190. W.A. Sheppard, J. Am. Chem. Soc. 84, 3072 (1962)
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267
156. F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005)
157. B. Metz, H. Stoll, M. Dolg, J. Chem. Phys. 113, 2563 (2000)
158. D. Escudero, A. Laurent, D. Jacquemin, Time-dependent density functional theory: A tool
to explore excited states, in Handbook of Computational Chemistry, ed. by J. Leszczynski,
A. Kaczmarek-Kedziera, T. Puzyn, M. G. Papadopoulos, H. Reis, M. K. Shukla, (Springer,
Cham, 2017)
159. Y. Zhao, D.G. Truhlar, Theor. Chem. Accounts 120, 215 (2008)
160. J.F. Stanton, R.J. Bartlett, J. Chem. Phys. 98, 7029 (1993)
161. M. Kallay, J. Gauss, J. Chem. Phys. 121, 9257 (2004)
162. D. Rappoport, F. Furche, J. Chem. Phys. 133, 134105 (2010)
163. F. Furche, D. Rappoport, Theor. Comput. Chem. 16, 93 (2005)
164. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G.
Scalmani, V. Barone, B. Mennucci, G.A. Petersson, et al., Gaussian 09, Revision B.01
(Gaussian, Inc, Wallingford, 2009)
165. N.M. O’Boyle, A.L. Tenderholt, K.M. Langner, J. Comput. Chem. 29, 839 (2008)
166. W. Liu, Q. Jiang, J. Comput. Theor. Nanosci. 7, 2225 (2010)
167. D.J. Carter, M. Puckeridge, B. Delley, C. Stampfl, Phys. Rev. B: Condens. Matter Mater. Phys.
77, 115349 (2008)
168. M.-H. Tsai, Z.-F. Jhang, J.-Y. Jiang, Y.-H. Tang, L.W. Tu, Appl. Phys. Lett. 89, 203101 (2006)
169. Q. Wang, Q. Sun, P. Jena, Phys. Rev. Lett. 95, 167202 (2005)
170. H. Shu, X. Chen, Z. Ding, R. Dong, W. Lu, J. Phys. Chem. C 115, 14449 (2011)
171. M. Rosini, R. Magri, ACS Nano 4, 6021 (2010)
172. T. Yumura, D. Nozaki, S. Bandow, K. Yoshizawa, S. Iijima, J. Am. Chem. Soc. 127, 11769
(2005)
173. M. Ij
, ¸
αs, M. Ervasti, A. Uppstu, P. Liljeroth, J. van der Lit, I. Swart, A. Harju, Phys. Rev. B
88, 075429 (2013)
174. A. Pomogaeva, B. Kirtman, F.L. Gu, Y. Aoki, J. Chem. Phys. 128, 074109 (2008)
175. A. Pomogaeva, M. Springborg, B. Kirtman, F.L. Gu, Y. Aoki, J. Chem. Phys. 130, 194106
(2009)
176. A. Pomogaeva, F.L. Gu, B. Kirtman, Y. Aoki, AIP Conf. Proc. 963, 118–121 (2007)
177. A. Pomogaeva, M. Springborg, B. Kirtman, AIP Conf. Proc. 1504, 563 (2012)
178. O. Loboda, F.L. Gu, A.V. Pomogaeva, M. Makowski, Y. Aoki, AIP Conf. Proc. 1504, 544
(2012)
179. A. Pomogaeva, F.L. Gu, A. Imamura, Y. Aoki, Theor. Chem. Acta 125, 453 (2010)
180. L.K. Yan, A. Pomogaeva, F.L. Gu, Y. Aoki, Theor. Chem. Accounts 125, 511 (2010)
181. H. Morkoç, Handbook of Nitride Semiconductors and Devices, vol 1 (Wiley-VCH Verlag
GmbH & Co. KGaA, Berlin, 2008)
182. J.L. Wang, G.H. Lushington, P.G. Mezey, J. Chem. Inf. Model. 46, 1965 (2006)
183. D.J. Carter, M. Puckeridge, B. Delley, C. Stampfl, Nanotechnology 20, 425401 (2009)
184. E. Simon, P.G. Mezey, Theor. Chem. Accounts 131, 1097 (2012)
185. G. Signorello, E. Lörtscher, P.A. Khomyakov, S. Karg, D.L. Dheeraj, B. Gotsmann, H.
Weman, H. Riel, Nat. Commun. 5, 1 (2014) (and refs therein)
186. Y. Duan, L. Qin, L. Shi, G. Tang, H. Shi, J. Appl. Phys. 110, 103712 (2011)
187. A. Copple, N. Ralston, X. Peng, Appl. Phys. Lett. 100, 193108 (2012)
188. J.L. Wang, P.G. Mezey, J. Chem. Inf. Model. 46, 801 (2006)
189. U.C. Singh, P.A. Kollman, J. Comput. Chem. 5, 129 (1984)
190. W.A. Sheppard, J. Am. Chem. Soc. 84, 3072 (1962)
191. J.E. True, T.D. Thomas, R.W. Winter, G.L. Gard, Inorg. Chem. 42, 4437 (2003)
192. S. Gemming, T. Kunze, K. Morawetz, V. Pankoke, R. Luschtinetz, G. Seifert, Eur. Phys. J.
Spec. Top. 177, 83 (2009)
193. T. Kääriäinen, D. Cameron, M.-L. Kääriäinen, A. Sherman, Atomic Layer Deposition:
Principles, Characteristics, and Nanotechnology Applications, 2nd edn. (John Wiley & Sons,
Inc, New York, 2013)