Theoretical Study of Heteroatom Resonance-Assisted Hydrogen Bond: Effect of Substituent on π-delocalization [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2010 The concept of Resonance Assisted Hydrogen Bond (RAHB), which usually occurs in b diketons, has a remarkable role in chemistry. These molecules, which contain heteroatom particularly O and N, are species with biological interest in protein folding and ...
Ali Heydar Pakiari, Maryam Farrokhnia
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Cumhuriyet Science Journal, 2022 In this work, quantum chemical calculations were performed on valdecoxib (VLB), a highly selective and potent COX-2 inhibitor, and its hydroxylated derivative (1H-VLB), an active metabolite.
Öznur Doğan Ulu, Sümeyya Serin
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NBO/NRT Two-State Theory of Bond-Shift Spectral Excitation
, 2020 We show that natural bond orbital (NBO) and natural resonance theory (NRT) analysis methods provide both optimized Lewis-structural bonding descriptors for ground-state electronic properties as well as suitable building blocks for idealized &ldquo ...
Yinchun Jiao, Frank Weinhold
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Ultrathin (<10nm) Nb 2O 5/NbO 2 hybrid memory with both memory and selector characteristics for high density 3D vertically stackable RRAM applications [PDF]
, 2016 We report, for the first time, the novel concept of ultrathin (∼10nm) W/NbO x/Pt device with both threshold switching (TS) and memory switching (MS) characteristics. Excellent TS characteristics of NbO 2, such as high temperature stability (∼160°C)
Cho, Chumhum +16 more
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Studies of the band structure of NbO by X-Ray photoelectróh spectroscopy
, 1976 X-ray photoelectron spectra are reported for single crystals of NbO in the binding energy range of −5 to +540 eV with respect to the Fermi level; the results are correlated with band structure schemes reported in the literature.
Kuwamoto, H. +3 more
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Orbital: The Electronic Journal of Chemistry, 2016 In this work, density functional calculations at BHandHLYP/6-311++G(d,p) theoretical level of structural parameters, electronic properties and vibration modes of the C2H2∙∙∙HCN∙∙∙HF and C2H4∙∙∙HCN∙∙∙HF T-shaped hydrogen complexes is presented. As is well-
Danilo Guimarães do Rego +1 more
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NBO-metoden og helsesøster. Hvilken kunnskap har Newborn Behavioral Observation-metoden gitt helsesøster og hvordan anvender helsesøstrene kunnskapen i praksis? [PDF]
, 2016 NBO-metoden som utforskes i denne studien står for Newborn Behavioral Observation(NBO). Metoden er utviklet ved Brazelton Institute, USA. NBO er først og fremst en relasjonsbyggende metode hvor det viktigste er å oppnå kontakt med foreldrene.
Høyland, Mariann
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Differential Scanning Calorimetry, NBO and Hyperpolarizability Analysis of Yohimbine Hydrochloride
, 2012 Yohimbine (C21H27N2O3) is one of the most important indole alkaloid. Differential scanning calorimetry, natural bond orbital (NBO) analysis and dipole moment with hyperpolarizability have been performed for molecular characterization.
Sudha Jain +2 more
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Oxidation of Nb(110): atomic structure of the NbO layer and its influence on further oxidation. [PDF]
, 2020 NbO terminated Nb(110) and its oxidation are examined by scanning tunneling microscopy and spectroscopy (STS). The oxide structures are strongly influenced by the structural and electronic properties of the underlying NbO substrate. The NbO is terminated
Zhussupbekova, Ainur +9 more
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Journal of Vector Borne DiseasesBackground & objectives: The human blood parasite Leishmania donovani causes visceral leishmaniasis or grayish discoloration of the skin (black fever/kala-azar). Antitumor drugs such as daunorubicin and etoposide can help to treat such diseases.
Afnan Mohammed Shakoori +4 more
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