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Journal of molecular structure

Journal of molecular structure
紙記録メディア雑誌
Elsevier Scientific Pub. Co.<Z53-R14>
国立国会図書館全国の図書館
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Structural, electronic, and optical properties of novel indolocarbazole-based conjugated derivatives

Structural, electronic, and optical properties of novel indolocarbazole-based conjugated derivatives
デジタル記事
2010-12Journal of Molecular Structure: THEOCHEM962 1-3p.33-37
全国の図書館
  • 掲載誌（ISSN）01661280

Theoretical study of tautomerization and isomerization of methylamino- and phenylamino-substituted cyclic azaphospholines, oxaphospholines and thiaphospholines in gas and aqueous phases

Theoretical study of tautomerization and isomerization of methylamino- and phenylamino-substituted cyclic azaphospholines, oxaphospholines and thiaphospholines in gas and aqueous phases
デジタル記事
2010-12Journal of Molecular Structure: THEOCHEM962 1-3p.101-107
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  • 掲載誌（ISSN）01661280

Fragment molecular orbital (FMO) study on stabilization mechanism of neuro-oncological ventral antigen (NOVA)–RNA complex system

Fragment molecular orbital (FMO) study on stabilization mechanism of neuro-oncological ventral antigen (NOVA)–RNA complex system
デジタル記事
2010-12Journal of Molecular Structure: THEOCHEM962 1-3p.45-55
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  • 掲載誌（ISSN）01661280

The electronic properties of a homoleptic bisphosphine Cu(I) complex: A joint theoretical and experimental insight

The electronic properties of a homoleptic bisphosphine Cu(I) complex: A joint theoretical and experimental insight
デジタル記事
2010-12Journal of Molecular Structure: THEOCHEM962 1-3p.7-14
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  • 掲載誌（ISSN）01661280

Computational simulation of the molecular structure of some triazoles as inhibitors for the corrosion of metal surface

Computational simulation of the molecular structure of some triazoles as inhibitors for the corrosion of metal surface
デジタル記事
2010-11Journal of Molecular Structure: THEOCHEM959 1-3p.66-74
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  • 掲載誌（ISSN）01661280

UV electronic excitations in acidic sugars

UV electronic excitations in acidic sugars
デジタル記事
2010-11Journal of Molecular Structure: THEOCHEM960 1-3p.51-56
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  • 掲載誌（ISSN）01661280

Effect of methanol on the regioselectivity and reaction rate of 1,3-dipolar cycloaddition of methyldiazoacetate to methyl acrylate and butene-1

Effect of methanol on the regioselectivity and reaction rate of 1,3-dipolar cycloaddition of methyldiazoacetate to methyl acrylate and butene-1
デジタル記事
2010-11Journal of Molecular Structure: THEOCHEM959 1-3p.35-41
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  • 掲載誌（ISSN）01661280

Theoretical study on the ring stretching modes of pyridine in the hydrogen bonding with H2O, HCONH2 and CH3COOH

Theoretical study on the ring stretching modes of pyridine in the hydrogen bonding with H2O, HCONH2 and CH3COOH
デジタル記事
2010-11Journal of Molecular Structure: THEOCHEM959 1-3p.80-86
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  • 掲載誌（ISSN）01661280

Dynamic reaction pathways of anionic products on the exit-channel potential energy surface for the reaction of O− with C2H4

Dynamic reaction pathways of anionic products on the exit-channel potential energy surface for the reaction of O− with C2H4
デジタル記事
2010-10Journal of Molecular Structure: THEOCHEM958 1-3p.41-47
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  • 掲載誌（ISSN）01661280

Theoretical studies on the proton affinities of four different series of nano-size diamines and designing strong superbases based on fullerene(C60) molecule

Theoretical studies on the proton affinities of four different series of nano-size diamines and designing strong superbases based on fullerene(C60) molecule
デジタル記事
2010-10Journal of Molecular Structure: THEOCHEM957 1-3p.120-125
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A DFT study on the self-coupling reactions of the three isomeric semiquinone radicals

A DFT study on the self-coupling reactions of the three isomeric semiquinone radicals
デジタル記事
2010-10Journal of Molecular Structure: THEOCHEM958 1-3p.106-115
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A computational study of ethyl chloride conversion reactions catalyzed by acidic zeolites

A computational study of ethyl chloride conversion reactions catalyzed by acidic zeolites
デジタル記事
2010-10Journal of Molecular Structure: THEOCHEM957 1-3p.47-54
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  • 掲載誌（ISSN）01661280

A G3(MP2B3) investigation on the structures and properties of silaprismanes

A G3(MP2B3) investigation on the structures and properties of silaprismanes
デジタル記事
2010-09Journal of Molecular Structure: THEOCHEM955 1-3p.123-129
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  • 掲載誌（ISSN）01661280

Adsorption of cysteine molecule on intrinsic and Pt-doped graphene: A first-principle study

Adsorption of cysteine molecule on intrinsic and Pt-doped graphene: A first-principle study
デジタル記事
2010-09Journal of Molecular Structure: THEOCHEM955 1-3p.134-139
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Structure, electronic properties, and radical scavenging mechanisms of daidzein, genistein, formononetin, and biochanin A: A density functional study

Structure, electronic properties, and radical scavenging mechanisms of daidzein, genistein, formononetin, and biochanin A: A density functional study
デジタル記事
2010-09Journal of Molecular Structure: THEOCHEM955 1-3p.1-6
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Theoretical study on the water-catalyzed reaction of glyoxal with OH radical

Theoretical study on the water-catalyzed reaction of glyoxal with OH radical
デジタル記事
2010-09Journal of Molecular Structure: THEOCHEM956 1-3p.44-49
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  • 掲載誌（ISSN）01661280

DFT study of tautomerism in azirine and related systems

DFT study of tautomerism in azirine and related systems
デジタル記事
2010-09Journal of Molecular Structure: THEOCHEM956 1-3p.97-102
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  • 掲載誌（ISSN）01661280

Density functional studies of the adsorption for hydrated Zn(II) ion on anatase TiO2 (101) surface

Density functional studies of the adsorption for hydrated Zn(II) ion on anatase TiO2 (101) surface
デジタル記事
2010-09Journal of Molecular Structure: THEOCHEM955 1-3p.75-77
全国の図書館
  • 掲載誌（ISSN）01661280

Theoretical studies of the effect of orientation of ligands and spin contamination error on the chemical bonding in the FeO2 core in oxymyoglobin

Theoretical studies of the effect of orientation of ligands and spin contamination error on the chemical bonding in the FeO2 core in oxymyoglobin
デジタル記事
2010-08Journal of Molecular Structure: THEOCHEM954 1-3p.98-104
全国の図書館
  • 掲載誌（ISSN）01661280