Abstract:
:In this work, a scheme to generate exact wave functions and eigenvalues for the spherically symmetric three-dimensional position-dependent effective mass Schrödinger equation is presented. The methodology is implemented by means of separation of variables and point canonical transformations that allow to recognize a radial dependent equation with important differences as compared with the one-dimensional position dependent mass problem, which has been widely studied. This situation deserves to consider the boundary conditions of the emergent problem. To obtain specific exact solutions, the methodology requires known solutions of ordinary one-dimensional Schrödinger equations. We have preferred those applications that use the harmonic oscillator and the Morse oscillator solutions.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Ovando G,Morales J,López-Bonilla JLdoi
10.1007/s00894-012-1600-3subject
Has Abstractpub_date
2013-05-01 00:00:00pages
2007-14issue
5eissn
1610-2940issn
0948-5023journal_volume
19pub_type
杂志文章abstract::New ionic liquids (ILs) involving increasing numbers of organic and inorganic ions are continuously being reported. We recently developed a new force field; in the present work, we applied that force field to investigate the structural properties of a few novel imidazolium-based ILs in aqueous mixtures via molecular d...
journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-015-2783-1
更新日期:2015-09-01 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-013-1756-5
更新日期:2013-04-01 00:00:00
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journal_title:Journal of molecular modeling
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doi:10.1007/s00894-008-0277-0
更新日期:2008-05-01 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-015-2901-0
更新日期:2016-01-01 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-020-04448-8
更新日期:2020-07-09 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-005-0081-z
更新日期:2006-07-01 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-005-0263-8
更新日期:2005-11-01 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-009-0467-4
更新日期:2009-10-01 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
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更新日期:2014-08-01 00:00:00
abstract::A systematic investigation of the thermal conductivity of zigzag graphene nanoribbons (ZGNRs) doped with nitrogen and containing a vacancy defect was performed using reverse nonequilibrium molecular dynamics (RNEMD). The investigation showed that the thermal conductivity of the ZGNRs was significantly reduced by nitro...
journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-013-1937-2
更新日期:2013-11-01 00:00:00
abstract::The formation of silaspiropentane from addition of singlet silacyclopropylidene 1 and silacyclopropylidenoid 8 to ethylene has been investigated separately at the B3LYP, X3LYP, WB97XD, and M05-2X theories using the 6-31+G(d,p) basis set. The silacycloproylidenoid addition follows a stepwise route. In contrast, a conce...
journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-016-3016-y
更新日期:2016-07-01 00:00:00
abstract::Monoamine oxidase (MAO) is an enzyme of major importance in neurochemistry, because it catalyzes the inactivation pathway for the catecholamine neurotransmitters, noradrenaline, adrenaline and dopamine. In the last decade it was demonstrated that imidazoline derivatives were able to inhibit MAO activity. Furthermore, ...
journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-012-1390-7
更新日期:2012-08-01 00:00:00
abstract::A first-principles calculation was carried out to investigate the stability and electronic properties of ultra-thin Cx(BN)y heteronanotubes which were composed by joining pure CNT and BNNT segments with different composition and configurations. We found that the stability of Cx(BN)y heteronanotubes is increased with t...
journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-014-2371-9
更新日期:2014-08-01 00:00:00
abstract::Mechanisms for the activation of water, ammonia, and other small molecules by the PCcarbeneP nickel pincer complex were studied computationally with the aid of density functional theory. The calculation results indicate that the strongly donating, nucleophilic carbene center can engage in a variety of heterolytic spli...
journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-015-2792-0
更新日期:2015-09-01 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-009-0486-1
更新日期:2009-06-01 00:00:00
abstract::A novel method for in silico selection of fluckicidal drugs is introduced. Two QSARs that permit us to discriminate between fasciolicide and non-fasciolicide drugs (the first) and to outline some conclusions about the possible mechanism of action of a chemical (the second) are performed. The first model correctly clas...
journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-002-0088-7
更新日期:2002-08-01 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-011-1025-4
更新日期:2011-12-01 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
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更新日期:2006-09-01 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
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更新日期:2016-06-01 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
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更新日期:2012-03-01 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-018-3660-5
更新日期:2018-06-09 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-012-1550-9
更新日期:2013-11-01 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-003-0129-x
更新日期:2003-06-01 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-010-0952-9
更新日期:2011-10-01 00:00:00
abstract::The burial of hydrophobic amino acids in the protein core is a driving force in protein folding. The extent to which an amino acid interacts with the solvent and the protein core is naturally proportional to the surface area exposed to these environments. However, an accurate calculation of the solvent-accessible surf...
journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-009-0454-9
更新日期:2009-09-01 00:00:00
abstract::Both [5]-circulene and [7]-circulene can be selected to design the molecular tweezers theoretically using the DFT method. Leaning on the cyclic polymerization mechanism, we obtain four new tweezer compounds. Theoretical results offer that tweezer compound (I) is additionally stable than other compounds because it has ...
journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-020-04558-3
更新日期:2020-09-29 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
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更新日期:2007-07-01 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-008-0315-y
更新日期:2008-07-01 00:00:00
abstract::Quantum chemical calculations have been performed to study the all-metal π halogen bonding in Al(4)(2-)···halohydrocarbon complexes. The result shows the existence of the all-metal π halogen bond in the complexes. There are three interaction modes (top, corner, and side) between Al(4)(2-) and halohydrocarbon. The inte...
journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-011-1252-8
更新日期:2012-06-01 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-003-0160-y
更新日期:2004-02-01 00:00:00