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  1. Article ; Online: THEORETICAL PREDICTION AND COMPREHENSIVE CHARACTERIZATION OF AN ALL-NITROGENATOMIC RING, CYCLO[18]NITROGEN (N18).

    Lu, Tian

    Chemphyschem : a European journal of chemical physics and physical chemistry

    2024  , Page(s) e202400377

    Abstract: The cyclic molecule cyclo[18]carbon composed of 18 carbon atoms has been observed in condensed phase experiment in recent years and has attracted great attention. Through state-of-art quantum chemistry calculation, this study found that 18 nitrogen atoms ...

    Abstract The cyclic molecule cyclo[18]carbon composed of 18 carbon atoms has been observed in condensed phase experiment in recent years and has attracted great attention. Through state-of-art quantum chemistry calculation, this study found that 18 nitrogen atoms can also form a macrocyclic system, cyclo[18]nitrogen (N18), though its lifetime is very short at room temperature and can only exist for a relatively long time at very low temperatures. We comprehensively theoretically studied properties of N18, including geometric configurations, thermal decomposition mechanism and rate, molecular dynamics behavior, energetic properties, vibrational and electronic spectra. We also discussed in depth the electronic structure of N18, including nature of the N-N bonds, lone-pairs, charge distribution characteristics, electronic delocalization, and aromaticity. This work is not only the first exploration of the macrocyclic N18 molecule, but also the first time to systematically examine a very long-chain substance fully composed of nitrogen atoms in isolated state.
    Language English
    Publishing date 2024-05-09
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2025223-7
    ISSN 1439-7641 ; 1439-4235
    ISSN (online) 1439-7641
    ISSN 1439-4235
    DOI 10.1002/cphc.202400377
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  2. Article ; Online: Correction to: Simple, reliable, and universal metrics of molecular planarity.

    Lu, Tian

    Journal of molecular modeling

    2021  Volume 27, Issue 10, Page(s) 280

    Language English
    Publishing date 2021-09-10
    Publishing country Germany
    Document type Published Erratum
    ZDB-ID 1284729-X
    ISSN 0948-5023 ; 1610-2940
    ISSN (online) 0948-5023
    ISSN 1610-2940
    DOI 10.1007/s00894-021-04902-1
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  3. Article ; Online: Simple, reliable, and universal metrics of molecular planarity.

    Lu, Tian

    Journal of molecular modeling

    2021  Volume 27, Issue 9, Page(s) 263

    Abstract: Planarity is a very important structural character of molecules, which is closely related to many molecular properties. Unfortunately, there is currently no simple, universal, and robust way to measure molecular planarity. In order to fill this evident ... ...

    Abstract Planarity is a very important structural character of molecules, which is closely related to many molecular properties. Unfortunately, there is currently no simple, universal, and robust way to measure molecular planarity. In order to fill this evident gap, we propose two metrics of molecular planarity, namely molecular planarity parameter (MPP) and span of deviation from plane (SDP), to quantitatively characterize planarity of molecules. MPP reflects the overall degree of deviation of the structure from a plane, while SDP represents the span of the structural deviation relative to the fitting plane; respectively, they are complementary to each other. The examples in this article demonstrate that these metrics have strong rationality and practicality. They can not only be used to investigate the planarity of the entire molecule, but also measure the planarity of local structures, and they can even be employed to study variation of molecular planarity during a dynamic process. In addition, we also propose a new representation, namely coloring atoms according to their signed deviation distance to the fitting plane. This kind of map allows researchers to intuitively and quickly recognize position of the atoms in the system relative to the fitting plane. It can be seen from the examples that this representation is very useful in graphically exhibiting molecular planarity. The methods proposed in this work have been implemented in our open-source analysis code Multiwfn, which can be freely obtained via http://sobereva.com/multiwfn . The use is very simple and rich file formats are supported as input file.
    Language English
    Publishing date 2021-08-26
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 1284729-X
    ISSN 0948-5023 ; 1610-2940
    ISSN (online) 0948-5023
    ISSN 1610-2940
    DOI 10.1007/s00894-021-04884-0
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  4. Article ; Online: Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory.

    Lu, Tian / Chen, Qinxue

    The journal of physical chemistry. A

    2023  Volume 127, Issue 33, Page(s) 7023–7035

    Abstract: Energy decomposition analysis (EDA) is an important class of methods to explore the nature of interaction between fragments in a chemical system. It can decompose the interaction energy into different physical components to understand the factors that ... ...

    Abstract Energy decomposition analysis (EDA) is an important class of methods to explore the nature of interaction between fragments in a chemical system. It can decompose the interaction energy into different physical components to understand the factors that play key roles in the interaction. This work proposes an EDA strategy based on dispersion-corrected density functional theory (DFT), called sobEDA. This method is fairly easy to implement and very universal. It can be used to study weak interactions, chemical bond interactions, open-shell systems, and interactions between multiple fragments. The total time consumption of sobEDA is only about twice that of conventional DFT single-point calculation for the entire system. This work also proposes a variant of the sobEDA method named sobEDAw, which is designed specifically for decomposing weak interaction energies. Through a proper combination of DFT correlation energy and dispersion correction term, sobEDAw gives a ratio between dispersion energy and electrostatic energy that is highly consistent with the symmetry-adapted perturbation theory, which is quite popular and robust in studying weak interactions but expensive. We present a shell script sobEDA.sh to implement the methods proposed in this work based on the very popular Gaussian quantum chemistry program and Multiwfn wavefunction analysis code. Via the script, theoretical chemists can use the sobEDA and sobEDAw methods very conveniently in their study. Through a series of examples, the rationality of the new methods and their implementation are verified, and their great practical values in the study of various chemical systems are demonstrated.
    Language English
    Publishing date 2023-08-15
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.3c04374
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  5. Article ; Online: Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems.

    Lu, Tian / Chen, Qinxue

    Journal of computational chemistry

    2022  Volume 43, Issue 8, Page(s) 539–555

    Abstract: The powerful independent gradient model (IGM) method has been increasingly popular in visual analysis of intramolecular and intermolecular interactions in recent years. However, we frequently observed that there is an evident shortcoming of IGM map in ... ...

    Abstract The powerful independent gradient model (IGM) method has been increasingly popular in visual analysis of intramolecular and intermolecular interactions in recent years. However, we frequently observed that there is an evident shortcoming of IGM map in graphically studying weak interactions, that is its isosurfaces are usually too bulgy; in these cases, not only the graphical effect is poor, but also the color on some areas on the isosurfaces is inappropriate and may lead to erroneous analysis conclusions. In addition, the IGM method was originally proposed based on promolecular density, which is quite crude and does not take actual electronic structure into account. In this article, we propose an improvement version of IGM, namely IGM based on Hirshfeld partition of molecular density (IGMH), which replaces the free-state atomic densities involved in the IGM method with the atomic densities derived by Hirshfeld partition of actual molecular electron density. This change makes IGM have more rigorous physical background. A large number of application examples in this article, including molecular and periodic systems, weak and chemical bond interactions, fully demonstrate the important value of IGMH in intuitively understanding interactions in chemical systems. Comparisons also showed that the IGMH usually has markedly better graphical effect than IGM and overcomes known problems in IGM. Currently IGMH analysis has been supported in our wavefunction analysis code Multiwfn (http://sobereva.com/multiwfn). We hope that IGMH will become a new useful method among chemists for exploring interactions in wide variety of chemical systems.
    Language English
    Publishing date 2022-02-02
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1479181-X
    ISSN 1096-987X ; 0192-8651
    ISSN (online) 1096-987X
    ISSN 0192-8651
    DOI 10.1002/jcc.26812
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  6. Article ; Online: Spatially resolved epigenomic profiling of single cells in complex tissues.

    Lu, Tian / Ang, Cheen Euong / Zhuang, Xiaowei

    Cell

    2023  Volume 186, Issue 10, Page(s) 2275–2279

    Language English
    Publishing date 2023-06-01
    Publishing country United States
    Document type Published Erratum
    ZDB-ID 187009-9
    ISSN 1097-4172 ; 0092-8674
    ISSN (online) 1097-4172
    ISSN 0092-8674
    DOI 10.1016/j.cell.2023.04.006
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    In stock of ZB MED Cologne/Königswinter

    Zs.A 1167: Show issues Location:
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    Jg. 1995 - 2021: Lesesall (1.OG)
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  7. Article: EFFICIENT AND ROBUST ESTIMATION OF

    Zheng, Yu / Lu, Tian / Cai, Tianxi

    Statistica Sinica

    2023  Volume 31, Page(s) 1531–1547

    Abstract: Accurate risk prediction models play a key role in precision medicine, where optimal individualized disease prevention and treatment strategies can be formed based on predicted risks. In many clinical settings, it is of great interest to predict ... ...

    Abstract Accurate risk prediction models play a key role in precision medicine, where optimal individualized disease prevention and treatment strategies can be formed based on predicted risks. In many clinical settings, it is of great interest to predict the
    Language English
    Publishing date 2023-10-19
    Publishing country China (Republic : 1949- )
    Document type Journal Article
    ISSN 1017-0405
    ISSN 1017-0405
    DOI 10.5705/ss.202019.0066
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  8. Article ; Online: Joint Forecasting Method of Wind and Solar Outputs Considering Temporal and Spatial Correlation

    Ziran Yuan / Pengli Zhang / Bo Ming / Xiaobo Zheng / Lu Tian

    Sustainability, Vol 15, Iss 14628, p

    2023  Volume 14628

    Abstract: In response to the problem of low forecasting accuracy in wind and solar power outputs, this study proposes a joint forecasting method for wind and solar power outputs by using their spatiotemporal correlation. First, autocorrelation analysis and causal ... ...

    Abstract In response to the problem of low forecasting accuracy in wind and solar power outputs, this study proposes a joint forecasting method for wind and solar power outputs by using their spatiotemporal correlation. First, autocorrelation analysis and causal testing are used to screen the forecasting factors. Then, a convolutional neural network–long short-term memory (CNN-LSTM) is constructed and trained to extract features effectively. Finally, the independent, ensemble, and joint forecasting effects are compared, using a certain clean energy base as the research object. Results show that the forecasting accuracy of the ensemble wind and solar power outputs is better than that of independent forecasting. The joint forecasting method can improve the forecasting accuracy of wind power by 20% but slightly affects the forecasting accuracy of solar power.
    Keywords wind and solar power output forecasting ; temporal and spatial correlation ; CNN-LSTM ; ensemble forecasting ; joint forecasting ; Environmental effects of industries and plants ; TD194-195 ; Renewable energy sources ; TJ807-830 ; Environmental sciences ; GE1-350
    Subject code 333
    Language English
    Publishing date 2023-10-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  9. Article ; Online: A Study on the Audience Psychological Effects of “Cloud Tourism” Based on Webcast

    Kedi Gong / Lu Tian / Junyi Wu / Ziming Luo / Quanhong Xu

    Sustainability, Vol 15, Iss 9728, p

    A New Mechanism for Sustainable Development in the Tourism

    2023  Volume 9728

    Abstract: In recent years, ”cloud tourism” has developed rapidly and has gained a wide audience, gradually becoming a new operation form of sustainable development in tourism. However, research on the audience perception, psychological needs, and behavior in this ... ...

    Abstract In recent years, ”cloud tourism” has developed rapidly and has gained a wide audience, gradually becoming a new operation form of sustainable development in tourism. However, research on the audience perception, psychological needs, and behavior in this area is still in its infancy. Taking the tourism webcast on the Chinese Weibo platform as an example, this paper constructs a cognitive-emotional model of Chinese tourists’ “cloud tourism” and explores the impact mechanism of “cloud tourism” on audience behavioral willingness by drawing on the “cognitive-emotional” theory combined with text analysis and grounded theory. The findings suggest that “cloud tourism” can satisfy the audience’s cognitive needs to a certain extent, but the experiential nature of tourism is far from sufficient, and it is difficult to realize the essence of tourism. In the future, “cloud tourism” still needs to continuously exert positive effects, becoming a visual presentation of traditional tourism and a novel operation form of sustainable development.
    Keywords cloud tourism ; sustainable tourism development ; audience psychological analysis ; webcast ; Environmental effects of industries and plants ; TD194-195 ; Renewable energy sources ; TJ807-830 ; Environmental sciences ; GE1-350
    Subject code 910
    Language English
    Publishing date 2023-06-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  10. Article ; Online: Membrane damage mechanism of protocatechualdehyde against Micrococcus luteus and its effect on pork quality characteristics

    Sichen Liao / Guoli Gong / Xuyang Wang / Lu Tian

    Scientific Reports, Vol 12, Iss 1, Pp 1-

    2022  Volume 14

    Abstract: Abstract This study investigated the mechanism of membrane damage by protocatechualdehyde (PCA) against Micrococcus luteus and assessed effects of PCA on the sensory and physicochemical properties of pork. The mechanism of PCA inhibition on M. luteus was ...

    Abstract Abstract This study investigated the mechanism of membrane damage by protocatechualdehyde (PCA) against Micrococcus luteus and assessed effects of PCA on the sensory and physicochemical properties of pork. The mechanism of PCA inhibition on M. luteus was studied by determining the minimum inhibitory concentration (MIC) based on membrane potential, intracellular ATP concentration, intracellular pH, confocal laser scanning microscopy (CLSM), and field emission gun scanning electron microscopy (FEG-SEM). The results showed that the MIC of PCA against M. luteus was 1.25 mg/mL. Hyperpolarization of the bacterial cell membrane, a decrease in the intracellular ATP concentration, and intracellular pH indicated that PCA damaged the cell membrane of M. luteus. FEG-SEM observation revealed that PCA could cause surface collapse, cell membrane rupture, and content outflow of M. luteus. Additionally, PCA was found to inhibit increases in the total number of colonies, the thiobarbituric acid reactive substances (TBARS) value growth rate, and moisture mobility in raw pork. Additionally, it improved the color and texture of raw pork, all of which effectively prolonged its shelf life. This study will encourage the application of PCA as a natural antibacterial agent in the food industry.
    Keywords Medicine ; R ; Science ; Q
    Subject code 571
    Language English
    Publishing date 2022-11-01T00:00:00Z
    Publisher Nature Portfolio
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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