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1 |
Material Type: Artigo
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Scattering state of the multiparameter potential with an improved approximation for the centrifugal term in D-dimensionsIkot, Akpan N. ; Ibanga, Eno J. ; Hassanabadi, HassanInternational journal of quantum chemistry, 2016-01, Vol.116 (2), p.81-87 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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Arbitrary l-wave bound states of the Schrödinger equation for the hyperbolical molecular potentialWei, Gao-Feng ; Chen, Wen-LiInternational journal of quantum chemistry, 2014-12, Vol.114 (23), p.1602-1606 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
3 |
Material Type: Artigo
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Structuring and destructuring effects along a pathway toward formation of zwitterionic glycine···(H2O)2 complex: many body analysis of clusters and molecular electrostatic potential investigationsKulkarni, Anant D. ; Rai, Dhurba ; Gejji, Shridhar P. ; Bartolotti, Libero J. ; Pathak, Rajeev K.International journal of quantum chemistry, 2013-05, Vol.113 (9), p.1325-1332 [Periódico revisado por pares]Hoboken: Wiley Subscription Services, Inc., A Wiley CompanyTexto completo disponível |
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Material Type: Artigo
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Electronic properties of polyoxometalate derivatives [(C2B9H11) M'M5O18]n- (M' = TiIV, MoVI, WVI; M = MoVI, WVI): Protonation, Electronic Spectra, and Redox PropertiesMa, Nana ; Li, Shujun ; Yan, Likai ; Wang, Wenyong ; Qiu, Yongqing ; Zhang, GuishengInternational journal of quantum chemistry, 2016-03, Vol.116 (5), p.396-404 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
5 |
Material Type: Artigo
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Potential energy surface as a key to understanding the structure and properties of short-living radical ions of cyclic organic moleculesShchegoleva, Lyudmila N. ; Beregovaya, Irina V.International journal of quantum chemistry, 2016-02, Vol.116 (3), p.161-173 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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Intermolecular interactions of formic acid with benzene: Energy decomposition analyses with ab initio MP2 and double-hybrid density functional computationsYu, FengInternational journal of quantum chemistry, 2013-11, Vol.113 (21), p.2355-2360 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
7 |
Material Type: Artigo
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Highly accurate benchmark calculations of the interaction energies in the complexes C6H6···C6X6 (X = F, Cl, Br, and I)Wang, Weizhou ; Zhang, Yu ; Wang, Yi‐BoInternational journal of quantum chemistry, 2017-04, Vol.117 (7), p.n/a [Periódico revisado por pares]Hoboken: Wiley Subscription Services, IncTexto completo disponível |
8 |
Material Type: Artigo
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Functional dependence of excitation energy for pentacene/C60 model complex in the nonempirically tuned long-range corrected density functional theoryMinami, Takuya ; Ito, Soichi ; Nakano, MasayoshiInternational journal of quantum chemistry, 2013-02, Vol.113 (3), p.252-256 [Periódico revisado por pares]Hoboken: Wiley Subscription Services, Inc., A Wiley CompanyTexto completo disponível |
9 |
Material Type: Artigo
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Density functional studies of the structural variety of the Cu2S2 core of the CuA siteTakano, Yu ; Okuyama, Orio ; Shigeta, Yasuteru ; Nakamura, HarukiInternational journal of quantum chemistry, 2012-12, Vol.112 (24), p.3756-3762 [Periódico revisado por pares]Hoboken: Wiley Subscription Services, Inc., A Wiley CompanyTexto completo disponível |
10 |
Material Type: Artigo
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Optimal cloud use of quartic force fields: The first purely commercial cloud computing based study for rovibrational analysis of SiCHFortenberry, Ryan C. ; Thackston, RussellInternational journal of quantum chemistry, 2015-12, Vol.115 (23), p.1650-1657 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |