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  1. Article ; Online: Digital twins in materials and chemical sciences

    Bobby G. Sumpter / Vincent Meunier

    Carbon Trends, Vol 13, Iss , Pp 100297- (2023)

    2023  

    Keywords Chemistry ; QD1-999
    Language English
    Publishing date 2023-12-01T00:00:00Z
    Publisher Elsevier
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  2. Book ; Thesis: Studien zum Thema "Arbeit" im Werk von Constantin Meunier und Vincent van Gogh

    Goetz, Christine / Meunier, Constantin

    (Beiträge zur Kunstwissenschaft ; 2)

    1984  

    Author's details Christine Goetz
    Series title Beiträge zur Kunstwissenschaft ; 2
    Keywords Arbeit
    Language German
    Size 287 S., [20] Bl., zahlr. Ill.
    Publisher Scaneg-Verl. Klein
    Publishing place München
    Document type Book ; Thesis
    Thesis / German Habilitation thesis Univ., Diss.--München, 1983
    ISBN 3980067122 ; 9783980067126
    Database Former special subject collection: coastal and deep sea fishing

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  3. Article ; Online: Correlation effects on topological end-states in finite-size graphene nanoribbons in the GW approximation.

    Honet, Antoine / Henrard, Luc / Meunier, Vincent

    Journal of physics. Condensed matter : an Institute of Physics journal

    2023  Volume 35, Issue 48

    Abstract: Finite size armchair graphene nanoribbons (GNRs) of different families are theoretically studied using the Hubbard model in both mean-field and GW approximations, including spin correlation effects. It is shown that correlation primarily affect the ... ...

    Abstract Finite size armchair graphene nanoribbons (GNRs) of different families are theoretically studied using the Hubbard model in both mean-field and GW approximations, including spin correlation effects. It is shown that correlation primarily affect the properties of topological end states of the nanoribbons. A representative structure of each of the three GNR families is considered but the seven-atom width nanoribbon is studied in detail and compared to previously published experimental results, showing a clear improvement when correlations are included. Using isolated spin contributions to scanning tunneling microscopy (STM) simulations, spin-polarized measurements in STM are also suggested to help distinguish and highlight correlation effects.
    Language English
    Publishing date 2023-09-06
    Publishing country England
    Document type Journal Article
    ZDB-ID 1472968-4
    ISSN 1361-648X ; 0953-8984
    ISSN (online) 1361-648X
    ISSN 0953-8984
    DOI 10.1088/1361-648X/acf35f
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Calculation of tip-enhanced Raman spectra of carbon nanostructures

    Mayada Fadel / Luc Henrard / Vincent Meunier

    Carbon Trends, Vol 12, Iss , Pp 100286- (2023)

    2023  

    Abstract: An efficient semiempirical computational methodology is developed for the simulation of Tip-Enhanced Raman Spectroscopy (TERS), by combining the discrete-dipole approximation (DDA), the bond polarizability model (BPM), and density functional theory (DFT) ...

    Abstract An efficient semiempirical computational methodology is developed for the simulation of Tip-Enhanced Raman Spectroscopy (TERS), by combining the discrete-dipole approximation (DDA), the bond polarizability model (BPM), and density functional theory (DFT) to describe the vibrational properties of the material system. The method is illustrated for C60 whose TERS spectra are determined for different frequencies of incident illumination and for different tip shapes. The information on the local properties of the structure is correlated with the computed TERS signature, which is obtained by scanning the tip over the molecule. The method is versatile and is found to have a modest computational cost while allowing one to highlight the main features differentiating TERS from conventional Raman spectroscopy.
    Keywords Chemistry ; QD1-999
    Language English
    Publishing date 2023-09-01T00:00:00Z
    Publisher Elsevier
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  5. Article ; Online: Spin-polarized electronic properties of naphthylene-based carbon nanostructures.

    Dos Santos, Mário Rocha / Fadel, Mayada / Silva, Paloma Vieira / Meunier, Vincent / Girão, Eduardo Costa

    Physical chemistry chemical physics : PCCP

    2023  Volume 25, Issue 22, Page(s) 15314–15324

    Abstract: The 2D naphthylene-β structure is a theoretically proposed ... ...

    Abstract The 2D naphthylene-β structure is a theoretically proposed sp
    Language English
    Publishing date 2023-06-07
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d3cp00590a
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Effect of left paratracheal pressure on left carotid blood flow.

    Javillier, Benjamin / Grandjean, Flavien / Ounas, Karim / Gautier, Nicolas / Meunier, Paul / Bonhomme, Vincent / Deflandre, Eric

    Acta anaesthesiologica Scandinavica

    2023  Volume 68, Issue 1, Page(s) 51–55

    Abstract: Introduction: Gautier et al. demonstrated that a compression in the left paratracheal region (left paratracheal pressure, LPP) can be used to seal the oesophagus. However, at this level, the left common carotid artery is very close to the carotid that ... ...

    Abstract Introduction: Gautier et al. demonstrated that a compression in the left paratracheal region (left paratracheal pressure, LPP) can be used to seal the oesophagus. However, at this level, the left common carotid artery is very close to the carotid that could be affected during the manipulation. This study aimed to assess the hemodynamic effects of LPP on the carotid blood flow.
    Methods: We prospectively included 47 healthy adult volunteers. We excluded pregnant women and people with anomalies of the carotid arteries. The common and internal carotid arteries were preliminarily studied with ultrasounds to exclude atheromatous plaques or vascular malformation. A planimetry of the common and internal carotid arteries was performed. Doppler echography served to measure the peak systolic (PSV) and end-diastolic velocities (EDV) in the common and internal carotid arteries. All measurements were repeated while applying LPP.
    Results: Forty-seven participants were enrolled (32 women; mean [SD] age: 42 [13] years). The mean PSV difference [95% CI] in the left common carotid artery before and after LPP at the group level was -15.30 [-31.09 to 0.48] cm s
    Conclusions: Our results suggest that LPP does not have a significant effect on carotid blood flow in individuals without a carotid pathology. However, the safety of the manoeuvre should be evaluated in patients at risk of carotid anomalies.
    MeSH term(s) Adult ; Humans ; Female ; Carotid Stenosis ; Blood Flow Velocity ; Carotid Arteries ; Carotid Artery, Internal/diagnostic imaging ; Carotid Artery, Common/diagnostic imaging ; Carotid Artery, Common/physiology ; Hemodynamics
    Language English
    Publishing date 2023-10-05
    Publishing country England
    Document type Journal Article ; Review
    ZDB-ID 80002-8
    ISSN 1399-6576 ; 0001-5172
    ISSN (online) 1399-6576
    ISSN 0001-5172
    DOI 10.1111/aas.14328
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 22: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (1.OG)
    ab Jg. 2022: Lesesaal (EG)

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  7. Book ; Online: Electronic properties of two-dimensional rectangular graphyne based on phenyl-like building blocks

    Vieira, Anderson Gomes / Júnior, Marcelo Lopes Pereira / Meunier, Vincent / Girão, Eduardo Costa

    2023  

    Abstract: A rectangular graphyne sheet is composed of units similar to phenyl rings that are linked by acetylenic chains, as in hexagonal $\gamma$-graphyne. This system is organized over a rectangular lattice similar to that of the recently synthesized biphenylene ...

    Abstract A rectangular graphyne sheet is composed of units similar to phenyl rings that are linked by acetylenic chains, as in hexagonal $\gamma$-graphyne. This system is organized over a rectangular lattice similar to that of the recently synthesized biphenylene network. We investigate the stability of this sheet from different perspectives and study its electronic structure. Rectangular graphyne is a semiconducting system in its pristine form and features a pair of highly localized states. These characteristics are correlated with the structural anisotropy of the system, since its frontier states behave like quasi--1D states embedded in the 2D lattice. We further consider modified systems in which longer acetylenic links are introduced. We discuss how a strategic choice of the position of these longer bridges can lead to specific changes of the electronic structure of the rectangular graphyne sheet.
    Keywords Condensed Matter - Materials Science
    Publishing date 2023-12-13
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  8. Article ; Online: Scaled-Up Synthesis of Freestanding Molybdenum Disulfide Membranes for Nanopore Sensing.

    Alibakhshi, Mohammad Amin / Kang, Xinqi / Clymer, David / Zhang, Zhuoyu / Vargas, Anthony / Meunier, Vincent / Wanunu, Meni

    Advanced materials (Deerfield Beach, Fla.)

    2023  Volume 35, Issue 12, Page(s) e2207089

    Abstract: 2D materials are ideal for nanopores with optimal detection sensitivity and resolution. Among these, molybdenum disulfide ( ... ...

    Abstract 2D materials are ideal for nanopores with optimal detection sensitivity and resolution. Among these, molybdenum disulfide (MoS
    Language English
    Publishing date 2023-02-09
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 1474949-X
    ISSN 1521-4095 ; 0935-9648
    ISSN (online) 1521-4095
    ISSN 0935-9648
    DOI 10.1002/adma.202207089
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: Semi-empirical many-body formalism of optical absorption in nanosystems and molecules

    Antoine Honet / Luc Henrard / Vincent Meunier

    Carbon Trends, Vol 4, Iss , Pp 100073- (2021)

    2021  

    Abstract: A computationally efficient Green’s function approach is developed to evaluate the optical properties of nanostructures within a semi-empirical Hubbard model. A GW formalism is applied on top of a tight-binding and mean-field approach. The use of the GW ... ...

    Abstract A computationally efficient Green’s function approach is developed to evaluate the optical properties of nanostructures within a semi-empirical Hubbard model. A GW formalism is applied on top of a tight-binding and mean-field approach. The use of the GW approximation includes key parts of the many-body physics that govern the optical response of nanostructures and molecules subjected to an external electromagnetic field and that is not included in the mean-field approximation. Such description of the electron-electron correlation yields computed spectra that compare significantly better with experiment for a subset of polycyclic aromatic hydrocarbons (PAHs) considered for illustrative purpose. More generally, the method is applicable to any structure whose electronic properties can be described in first approximation within a mean-field approach and is amenable for high-throughput studies aimed at screening materials with desired optical properties.
    Keywords Tight-binding ; Hubbard model ; GW approximation ; RPA ; Optical absorption ; Plasmons ; Chemistry ; QD1-999
    Subject code 535
    Language English
    Publishing date 2021-07-01T00:00:00Z
    Publisher Elsevier
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  10. Article ; Online: Influence of Freezing Parameters on the Formation of Internal Porous Structure and Its Impact on Freeze-Drying Kinetics

    Patrick Levin / Vincent Meunier / Ulrich Kessler / Stefan Heinrich

    Processes, Vol 9, Iss 1273, p

    2021  Volume 1273

    Abstract: The main objective of this study was firstly to investigate the influence of freezing process parameters on the formation of the internal structure of frozen coffee granules. It was investigated how these frozen internal structures affect the drying ... ...

    Abstract The main objective of this study was firstly to investigate the influence of freezing process parameters on the formation of the internal structure of frozen coffee granules. It was investigated how these frozen internal structures affect the drying kinetics during freeze-drying. A design of experiment study was carried out using the response surface method to quantify the influence of the freezing step that occurs in a scraped surface heat exchanger (SSHE). Therefore, the coffee extract at a concentration of 30% w / w is entering the SSHE as a liquid and gets partially crystallized up to a weight-based ice content of 0.364. During this step, the influence of factors like cooling temperature, scraper rotation speed and temperature cycles on ice crystal structure was investigated. In a second freezing step, the influence of freezing rates during hardening of the product by air-blast freezing is investigated, where the freezing rate is significantly affected by the cake thickness. The produced frozen granules were freeze-dried in single layer experiments. During drying the influence of internal structure on the drying kinetics was investigated. Results show that all factors have a significant impact on structure parameters for 30% w / w coffee solutions. A lower degree of supercooling during freezing in an SSHE, a higher number of temperature cycles (2 to 8 times) and lower freezing rates during hardening (2 °C/min to 10 °C/min) were leading to increased crystal size. This increase accelerates the primary drying rate and decreases the total drying time. A higher number of temperature cycles leads to a significant increase of crystal size and therefore larger pore size at the end of the primary drying. Furthermore, in combination with temperature cycles in the SSHE, it was found that high freezing rates during air blast freezing generally lead to a second nucleation step of ice crystals.
    Keywords freezing ; structure ; scraped surface heat exchanger ; freeze-drying ; drying kinetics ; design of experiment ; Chemical technology ; TP1-1185 ; Chemistry ; QD1-999
    Subject code 660
    Language English
    Publishing date 2021-07-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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