Aoki Y - Search Results

1

Elongation cutoff technique armed with quantum fast multipole method for linear scaling.

Korchowiec J, Lewandowski J, Makowski M, Gu FL, Aoki Y. Korchowiec J, et al. Among authors: aoki y. J Comput Chem. 2009 Nov 30;30(15):2515-25. doi: 10.1002/jcc.21252. J Comput Chem. 2009. PMID: 19373839

2

A new localization scheme for the elongation method.

Gu FL, Aoki Y, Korchowiec J, Imamura A, Kirtman B. Gu FL, et al. Among authors: aoki y. J Chem Phys. 2004 Dec 1;121(21):10385-91. doi: 10.1063/1.1812736. J Chem Phys. 2004. PMID: 15549918

3

Nonlinear optical properties of alkalides Li+(calix[4]pyrrole)M- (M = Li, Na, and K): alkali anion atomic number dependence.

Chen W, Li ZR, Wu D, Li Y, Sun CC, Gu FL, Aoki Y. Chen W, et al. Among authors: aoki y. J Am Chem Soc. 2006 Feb 1;128(4):1072-3. doi: 10.1021/ja056314+. J Am Chem Soc. 2006. PMID: 16433512

4

Royal crown-shaped electride Li3-N3-Be containing two superatoms: new knowledge on aromaticity.

Li ZR, Wang FF, Wu D, Li Y, Chen W, Sun XY, Gu FL, Aoki Y. Li ZR, et al. Among authors: aoki y. J Comput Chem. 2006 Jun;27(8):986-93. doi: 10.1002/jcc.20408. J Comput Chem. 2006. PMID: 16604513

5

Effect of the complexant shape on the large first hyperpolarizability of alkalides Li+(NH3)4M-.

Jing YQ, Li ZR, Wu D, Li Y, Wang BQ, Gu FL, Aoki Y. Jing YQ, et al. Among authors: aoki y. Chemphyschem. 2006 Aug 11;7(8):1759-63. doi: 10.1002/cphc.200600157. Chemphyschem. 2006. PMID: 16865760

6

Efficiency and accuracy of the elongation method as applied to the electronic structures of large systems.

Makowski M, Korchowiec J, Gu FL, Aoki Y. Makowski M, et al. Among authors: aoki y. J Comput Chem. 2006 Oct;27(13):1603-19. doi: 10.1002/jcc.20466. J Comput Chem. 2006. PMID: 16868994

7

Structures and large NLO responses of new electrides: Li-doped fluorocarbon chain.

Xu HL, Li ZR, Wu D, Wang BQ, Li Y, Gu FL, Aoki Y. Xu HL, et al. Among authors: aoki y. J Am Chem Soc. 2007 Mar 14;129(10):2967-70. doi: 10.1021/ja068038k. Epub 2007 Feb 17. J Am Chem Soc. 2007. PMID: 17305338

8

Efficient and accurate calculations on the electronic structure of B-type poly(dG).poly(dC) DNA by elongation method: first step toward the understanding of the biological properties of aperiodic DNA.

Orimoto Y, Gu FL, Imamura A, Aoki Y. Orimoto Y, et al. Among authors: aoki y. J Chem Phys. 2007 Jun 7;126(21):215104. doi: 10.1063/1.2737780. J Chem Phys. 2007. PMID: 17567221

9

Nonlinear optical properties of polydiacetylene with donor-acceptor substitution block.

Ohnishi S, Orimoto Y, Gu FL, Aoki Y. Ohnishi S, et al. Among authors: aoki y. J Chem Phys. 2007 Aug 28;127(8):084702. doi: 10.1063/1.2754683. J Chem Phys. 2007. PMID: 17764279

10

Structures and considerable static first hyperpolarizabilities: new organic alkalides (M+@n6adz)M'- (M, M'=Li, Na, K; n=2, 3) with cation inside and anion outside of the cage complexants.

Wang FF, Li ZR, Wu D, Wang BQ, Li Y, Li ZJ, Chen W, Yu GT, Gu FL, Aoki Y. Wang FF, et al. Among authors: aoki y. J Phys Chem B. 2008 Jan 31;112(4):1090-4. doi: 10.1021/jp076790h. Epub 2008 Jan 4. J Phys Chem B. 2008. PMID: 18173257

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