ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
Filter
  • Articles  (1,620)
Collection
  • Articles  (1,620)
Source
Publisher
Years
Journal
Topic
  • 11
    facet.materialart.
    Unknown
    In Situ Surface-Enhanced Raman Spectroscopy Characterization of Electrocatalysis with Different Nanostructures (2021)
    Annual Reviews
    Details
    Publication Date: 2021-04-20
    Description: As energy demands increase, electrocatalysis serves as a vital tool in energy conversion. Elucidating electrocatalytic mechanisms using in situ spectroscopic characterization techniques can provide experimental guidance for preparing high-efficiency electrocatalysts. Surface-enhanced Raman spectroscopy (SERS) can provide rich spectral information for ultratrace surface species and is extremely well suited to studying their activity. To improve the material and morphological universalities, researchers have employed different kinds of nanostructures that have played important roles in the development of SERS technologies. Different strategies, such as so-called borrowing enhancement from shell-isolated modes and shell-isolated nanoparticle-enhanced Raman spectroscopy (SHINERS)-satellite structures, have been proposed to obtain highly effective Raman enhancement, and these methods make it possible to apply SERS to various electrocatalytic systems. Here, we discuss the development of SERS technology, focusing on its applications in different electrocatalytic reactions (such as oxygen reduction reactions) and at different nanostructure surfaces, and give a brief outlook on its development.
    Print ISSN: 0066-426X
    Electronic ISSN: 1545-1593
    Topics: Chemistry and Pharmacology , Physics
    Published by Annual Reviews
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER CURRENT
  • 12
    facet.materialart.
    Unknown
    From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis (2021)
    Annual Reviews
    Details
    Publication Date: 2021-04-20
    Description: Quantum chemistry in the form of density functional theory (DFT) calculations is a powerful numerical experiment for predicting intermolecular interaction energies. However, no chemical insight is gained in this way beyond predictions of observables. Energy decomposition analysis (EDA) can quantitatively bridge this gap by providing values for the chemical drivers of the interactions, such as permanent electrostatics, Pauli repulsion, dispersion, and charge transfer. These energetic contributions are identified by performing DFT calculations with constraints that disable components of the interaction. This review describes the second-generation version of the absolutely localized molecular orbital EDA (ALMO-EDA-II). The effects of different physical contributions on changes in observables such as structure and vibrational frequencies upon complex formation are characterized via the adiabatic EDA. Example applications include red- versus blue-shifting hydrogen bonds; the bonding and frequency shifts of CO, N2, and BF bound to a [Ru(II)(NH3)5]2 + moiety; and the nature of the strongly bound complexes between pyridine and the benzene and naphthalene radical cations. Additionally, the use of ALMO-EDA-II to benchmark and guide the development of advanced force fields for molecular simulation is illustrated with the recent, very promising, MB-UCB potential.
    Print ISSN: 0066-426X
    Electronic ISSN: 1545-1593
    Topics: Chemistry and Pharmacology , Physics
    Published by Annual Reviews
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER CURRENT
  • 13
    facet.materialart.
    Unknown
    Understanding and Controlling Intersystem Crossing in Molecules (2021)
    Annual Reviews
    Details
    Publication Date: 2021-04-20
    Description: This review article focuses on the understanding of intersystem crossing (ISC) in molecules. It addresses readers who are interested in the phenomenon of intercombination transitions between states of different electron spin multiplicities but are not familiar with relativistic quantum chemistry. Among the spin-dependent interaction terms that enable a crossover between states of different electron spin multiplicities, spin–orbit coupling (SOC) is by far the most important. If SOC is small or vanishes by symmetry, ISC can proceed by electronic spin–spin coupling (SSC) or hyperfine interaction (HFI). Although this review discusses SSC- and HFI-based ISC, the emphasis is on SOC-based ISC. In addition to laying the theoretical foundations for the understanding of ISC, the review elaborates on the qualitative rules for estimating transition probabilities. Research on the mechanisms of ISC has experienced a major revival in recent years owing to its importance in organic light-emitting diodes (OLEDs). Exemplified by challenging case studies, chemical substitution and solvent environment effects are discussed with the aim of helping the reader to understand and thereby get a handle on the factors that steer the efficiency of ISC.
    Print ISSN: 0066-426X
    Electronic ISSN: 1545-1593
    Topics: Chemistry and Pharmacology , Physics
    Published by Annual Reviews
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER CURRENT
  • 14
    facet.materialart.
    Unknown
    Multiconfiguration Pair-Density Functional Theory (2021)
    Annual Reviews
    Details
    Publication Date: 2021-04-20
    Description: Kohn-Sham density functional theory with the available exchange–correlation functionals is less accurate for strongly correlated systems, which require a multiconfigurational description as a zero-order function, than for weakly correlated systems, and available functionals of the spin densities do not accurately predict energies for many strongly correlated systems when one uses multiconfigurational wave functions with spin symmetry. Furthermore, adding a correlation functional to a multiconfigurational reference energy can lead to double counting of electron correlation. Multiconfiguration pair-density functional theory (MC-PDFT) overcomes both obstacles, the second by calculating the quantum mechanical part of the electronic energy entirely by a functional, and the first by using a functional of the total density and the on-top pair density rather than the spin densities. This allows one to calculate the energy of strongly correlated systems efficiently with a pair-density functional and a suitable multiconfigurational reference function. This article reviews MC-PDFT and related background information.
    Print ISSN: 0066-426X
    Electronic ISSN: 1545-1593
    Topics: Chemistry and Pharmacology , Physics
    Published by Annual Reviews
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER CURRENT
  • 15
    facet.materialart.
    Unknown
    Droplet Interfacial Tensions and Phase Transitions Measured in Microfluidic Channels (2021)
    Annual Reviews
    Details
    Publication Date: 2021-04-20
    Description: Measurements of droplet phase and interfacial tension (IFT) are important in the fields of atmospheric aerosols and emulsion science. Bulk macroscale property measurements with similar constituents cannot capture the effect of microscopic length scales and highly curved surfaces on the transport characteristics and heterogeneous chemistry typical in these applications. Instead, microscale droplet measurements ensure properties are measured at the relevant length scale. With recent advances in microfluidics, customized multiphase fluid flows can be created in channels for the manipulation and observation of microscale droplets in an enclosed setting without the need for large and expensive control systems. In this review, we discuss the applications of different physical principles at the microscale and corresponding microfluidic approaches for the measurement of droplet phase state, viscosity, and IFT.
    Print ISSN: 0066-426X
    Electronic ISSN: 1545-1593
    Topics: Chemistry and Pharmacology , Physics
    Published by Annual Reviews
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER CURRENT
  • 16
    facet.materialart.
    Unknown
    Modeling Spin-Crossover Dynamics (2021)
    Annual Reviews
    Details
    Publication Date: 2021-04-20
    Description: In this article, we review nonadiabatic molecular dynamics (NAMD) methods for modeling spin-crossover transitions. First, we discuss different representations of electronic states employed in the grid-based and direct NAMD simulations. The nature of interstate couplings in different representations is highlighted, with the main focus on nonadiabatic and spin-orbit couplings. Second, we describe three NAMD methods that have been used to simulate spin-crossover dynamics, including trajectory surface hopping, ab initio multiple spawning, and multiconfiguration time-dependent Hartree. Some aspects of employing different electronic structure methods to obtain information about potential energy surfaces and interstate couplings for NAMD simulations are also discussed. Third, representative applications of NAMD to spin crossovers in molecular systems of different sizes and complexities are highlighted. Finally, we pose several fundamental questions related to spin-dependent processes. These questions should be possible to address with future methodological developments in NAMD.
    Print ISSN: 0066-426X
    Electronic ISSN: 1545-1593
    Topics: Chemistry and Pharmacology , Physics
    Published by Annual Reviews
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER CURRENT
  • 17
    facet.materialart.
    Unknown
    Dry Deposition of Atmospheric Aerosols: Approaches, Observations, and Mechanisms (2021)
    Annual Reviews
    Details
    Publication Date: 2021-04-20
    Description: Aerosols are liquid or solid particles suspended in the atmosphere, typically with diameters on the order of nanometers to microns. These particles impact air quality and the radiative balance of the planet. Dry deposition is a key process for the removal of aerosols from the atmosphere and plays an important role in controlling the lifetime of atmospheric aerosols. Dry deposition is driven by turbulence and shows a strong dependence on particle size. This review summarizes the mechanisms behind aerosol dry deposition, including measurement approaches, field observations, and modeling studies. We identify several gaps in the literature, including deposition over the cryosphere (i.e., snow and ice surfaces) and the ocean; in addition, we highlight new techniques to measure black carbon fluxes. While recent advances in aerosol instrumentation have enhanced our understanding of aerosol sources and chemistry, dry deposition and other loss processes remain poorly investigated.
    Print ISSN: 0066-426X
    Electronic ISSN: 1545-1593
    Topics: Chemistry and Pharmacology , Physics
    Published by Annual Reviews
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER CURRENT
  • 18
    facet.materialart.
    Unknown
    Quantum Dynamics of Exciton Transport and Dissociation in Multichromophoric Systems (2021)
    Annual Reviews
    Details
    Publication Date: 2021-04-20
    Description: Due to the subtle interplay of site-to-site electronic couplings, exciton delocalization, nonadiabatic effects, and vibronic couplings, quantum dynamical studies are needed to elucidate the details of ultrafast photoinduced energy and charge transfer events in organic multichromophoric systems. In this vein, we review an approach that combines first-principles parameterized lattice Hamiltonians with accurate quantum dynamical simulations using advanced multiconfigurational methods. Focusing on the elementary transfer steps in organic functional materials, we address coherent exciton migration and creation of charge transfer excitons in homopolymers, notably representative of the poly(3-hexylthiophene) material, as well as exciton dissociation at polymer:fullerene heterojunctions. We emphasize the role of coherent transfer, trapping effects due to high-frequency phonon modes, and thermal activation due to low-frequency soft modes that drive a diffusive dynamics.
    Print ISSN: 0066-426X
    Electronic ISSN: 1545-1593
    Topics: Chemistry and Pharmacology , Physics
    Published by Annual Reviews
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER CURRENT
  • 19
    facet.materialart.
    Unknown
    Quantum-State Control and Manipulation of Paramagnetic Molecules with Magnetic Fields (2021)
    Annual Reviews
    Details
    Publication Date: 2021-04-20
    Description: Since external magnetic fields were first employed to deflect paramagnetic atoms in 1921, a range of magnetic field–based methods have been introduced to state-selectively manipulate paramagnetic species. These methods include magnetic guides, which selectively filter paramagnetic species from all other components of a beam, and magnetic traps, where paramagnetic species can be spatially confined for extended periods of time. However, many of these techniques were developed for atomic—rather than molecular—paramagnetic species. It has proven challenging to apply some of these experimental methods developed for atoms to paramagnetic molecules. Thanks to the emergence of new experimental approaches and new combinations of existing techniques, the past decade has seen significant progress toward the manipulation and control of paramagnetic molecules. This review identifies the key methods that have been implemented for the state-selective manipulation of paramagnetic molecules—discussing the motivation, state of the art, and future prospects of the field. Key applications include the ability to control chemical interactions, undertake precise spectroscopic measurements, and challenge our understanding of chemical reactivity at a fundamental level.
    Print ISSN: 0066-426X
    Electronic ISSN: 1545-1593
    Topics: Chemistry and Pharmacology , Physics
    Published by Annual Reviews
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER CURRENT
  • 20
    facet.materialart.
    Unknown
    Vibrational Sum-Frequency Generation Hyperspectral Microscopy for Molecular Self-Assembled Systems (2021)
    Annual Reviews
    Details
    Publication Date: 2021-04-20
    Description: In this review, we discuss the recent developments and applications of vibrational sum-frequency generation (VSFG) microscopy. This hyperspectral imaging technique can resolve systems without inversion symmetry, such as surfaces, interfaces and noncentrosymmetric self-assembled materials, in the spatial, temporal, and spectral domains. We discuss two common VSFG microscopy geometries: wide-field and confocal point-scanning. We then introduce the principle of VSFG and the relationships between hyperspectral imaging with traditional spectroscopy, microscopy, and time-resolved measurements. We further highlight crucial applications of VSFG microscopy in self-assembled monolayers, cellulose in plants, collagen fibers, and lattice self-assembled biomimetic materials. In these systems, VSFG microscopy reveals relationships between physical properties that would otherwise be hidden without being spectrally, spatially, and temporally resolved. Lastly, we discuss the recent development of ultrafast transient VSFG microscopy, which can spatially measure the ultrafast vibrational dynamics of self-assembled materials. The review ends with an outlook on the technical challenges of and scientific potential for VSFG microscopy.
    Print ISSN: 0066-426X
    Electronic ISSN: 1545-1593
    Topics: Chemistry and Pharmacology , Physics
    Published by Annual Reviews
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER CURRENT
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...