Results 1 to 10 of about 6,921,159 (245)
Chemical Shift Tensors – Why Should We Care? [PDF]
CHIMIA, 2019 Chemical shift tensors give valuable insights into the nature and the relative energy of frontier orbitals and their analysis allows for rationalizing the reactivities of molecules. In this article, we point out the principles that allow for the
Christopher P. Gordon +1 more
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Machine learning full NMR chemical shift tensors of silicon oxides with equivariant graph neural networks [PDF]
, 2022 The nuclear magnetic resonance (NMR) chemical shift tensor is a highly sensitive probe of the electronic structure of an atom and furthermore its local structure.
Kristin, Persson +2 more
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Electronic structures and spectra of conducting anthracene derivatives [PDF]
Journal of the Serbian Chemical Society, 2008 Theoretical studies on anthracene and a series of its derivatives were performed using the AM1 method and DFT. Based on B3LYP/6-31G(d) optimized geometries, the electronic, IR and NMR spectra of anthracene oligomers were calculated using the Indo/Cis ...
Wang Zhongfa, Wu Shi
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Assessment of Tissue Specific Distribution and Seasonal Variation of Alkaloids in Alstonia scholaris
Metabolites, 2022 Alstonia scholaris is a well-known source of alkaloids and widely recognized for therapeutic purposes to treat the ailments in human and livestock. However, the composition and production of alkaloids vary due to tissue specific metabolism and seasonal ...
Rohit Mahar +4 more
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Chemistry, 2021 Polycyclic aromatic hydrocarbons (PAH) are a prominent substance class with a variety of applications in molecular materials science. Their electronic properties crucially depend on the bond topology in ways that are often highly non-intuitive.
Felix Plasser
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Membranes, 2021 The results of NMR, and especially pulsed field gradient NMR (PFG NMR) investigations, are summarized. Pulsed field gradient NMR technique makes it possible to investigate directly the partial self-diffusion processes in spatial scales from tenth micron ...
Vitaliy I. Volkov +5 more
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Computational NMR of Carbohydrates: Theoretical Background, Applications, and Perspectives
Molecules, 2021 This review is written amid a marked progress in the calculation of NMR parameters of carbohydrates substantiated by a vast amount of experimental data coming from several laboratories worldwide.
Leonid B. Krivdin
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Estimation of Formation Enthalpy for Alkanes from 13C NMR Chemical Shifts
Chinese Journal of Magnetic Resonance, 2019 The quantitative relationship between the 13C NMR chemical shifts of alkanes and their formation enthalpy was studied. A new approach for calculating the formation enthalpy from the 13C NMR chemical shifts was proposed.
WU Ya-xin, CAO Chen-zhong, TENG Li-li
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Tomography, 2021 The aim of this study was to calculate MRI quantitative parameters extracted from chemical-shift (CS) and dynamic contrast-enhanced (DCE) T1-weighted (T1-WS) images of adrenal lesions (AL) with qualitative heterogeneous signal drop on CS T1-WS and ...
Arnaldo Stanzione +10 more
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Spectral Analyses and Structural Elucidation of Azilsartan
Chinese Journal of Magnetic Resonance, 2019 Azilsartan is a novel AT-1 angiotensin Ⅱ receptor blocker, which reduces blood pressure mildly without the side effect of cough. The drug is believed to have a large market potential. In this study, the drug was analyzed by ultraviolet spectroscopy (UV),
WANG Ya-lan +2 more
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