The structural and electronic properties of lead phthalocyanine (PbPc) adsorbed on graphene are studied theoretically using the van der Waals density functional method. It is revealed that an extended state analogous to an image potential state (IPS) emerges in a close-packed PbPc monolayer, hybridizing with the lowest IPS of graphene to form bonding and antibonding states at the PbPc–graphene interface

Nonadiabatic quantum dynamics is important for understanding light-harvesting processes, but its propagation with traditional methods can be rather expensive. Here we present a one-shot trajectory learning approach that allows us to directly make an ultrafast prediction of the entire trajectory of the reduced density matrix for a new set of such simulation parameters as temperature and reorganization

In functional materials, the understanding of the interactions between the individual components is essential for further development. One example for such materials are guest@host systems, with a metal–organic framework (═MOF) as the host matrix. These porous compounds consist of metal nodes and organic linker molecules and are therefore inorganic–organic hybrid materials. Combining MOFs with photoswitchable

The rise of antibiotic resistance is a growing worldwide human health issue, with major socioeconomic implications. An understanding of the interactions occurring at the bacterial membrane is crucial for the generation of new antibiotics. Supported lipid bilayers (SLBs) made from reconstituted lipid vesicles have been used to mimic these membranes, but their utility has been restricted by the simplistic

Lysozyme is widely known to promote the formation of condensed silica networks from solutions containing silicic acid, in a reproducible and cost-effective way. However, little is known about the fate of the protein after the formation of the silica particles. Also, the relative arrangement of the different components in the resulting material is a matter of debate. In this study, we investigate the

With the ongoing development and utilization of nuclear energy, uranium pollution has become an increasingly serious issue. Although many adsorbents are able to remove hexavalent uranium (U(VI)) from aqueous solution, the development of a high capacity adsorbent exhibiting superior stability would be beneficial. Grafting poly(amidoxime) (PAO) onto reduced graphene oxide (rGO) provides suitable U(VI)

In this work, how the excited-state dependent hydrogen bond (H-bond) interactions control photophysical processes have been uncovered by accurate electronic structure calculations for the five lowest-lying states (S0, S1, S2, T1, and T2) of three aromatic thioketones and their isomers. The difference in the H-bond nature between S2 and S1 gives rise to ultrafast S2→S1 internal conversion via the two-state

Catalysis is the heart of modern chemical industry. Supports with high specific surface area are crucial for the fabrication of efficient catalysts with elevated metal dispersion. Single atom sites catalysts (SASCs) are characterized with atomically dispersed metal active sites and theoretically 100% metal dispersion. The high specific surface area supports provide anchoring sites that can stabilize

Electrocatalytic nitrogen reduction reaction (NRR) is considered to be the most desirable strategy for ammonia production, but still faces many challenges in terms of high activity and high selectivity. Based on density functional theory (DFT) calculations, the catalytic performance of a series of (3d, 4d and 5d series) transition metal atoms (TMs) anchored on a novel graphitic carbon−nitrogen (g−C9N4)

Because organisms living in the deep sea and in the subseafloor must be able to cope with hydrostatic pressures up to 1000 bar and more, their biomolecular processes, including ligand-binding reactions, must be adjusted to keep the associated volume changes low in order to function efficiently. Almost all organisms use organic cosolvents (osmolytes) to protect their cells from adverse environmental

The isostructural and isoelectronic silver [Ag25(SR)18]- (R=Ligand) cluster to [Au25(SR)18]- gold clusters allows to further understand the fundamental similarities between Au and Ag, at the ultrasmall nanoscale (< 2 nm) featuring an 8-ce M13 core. Our results denote a less favorable protecting-layer to core interaction, leading to a more symmetrical Ag13 core owing to a less tight ligand shell. The

A complete thermodynamic description of protein-ligand binding includes parameters related to pressure and temperature. The changes in protein volume and compressibility upon binding a ligand are pressure-related parameters that are often neglected due to the lack of routine methods for their determination. Fluorescent pressure shift assay (FPSA) is based on the pressure-induced protein unfolding and

Molybdenum sulfides and molybdenum oxysulfides are considered a promising and cheap alternative to platinum as a catalyst for the hydrogen evolution reaction. To better understand possible rearrangements during catalyst activation, we perform collision induced dissociation experiments in the gas phase with eight different molybdenum oxysulfides, namely [Mo2O2S6]2–, [Mo2O2S6]–, [Mo2O2S5]2–, [Mo2O2S5]–

Hydrogen bonding (H-bonding) with heavier chalcogens such as polonium and tellurium is almost unexplored owing to their lower electronegativities, providing us an opportunity to delve into the uncharted territory of X–H•••Po/Te H-bonds (X-H, X = O, N, C). Employing high-level quantum mechanical calculations that include dispersion correction and relativistic effect and considering dimethyl polonium

The mode selectivity of methane dissociation is studied on three different Ni/Pt-bimetallic alloy surfaces using a fully quantum approach based on reaction path Hamiltonian. Dissociative sticking probability depends on the composition of alloying metals, excited vibrational mode, and symmetry of the reaction path about the plane perpendicular to the catalyst surface containing carbon atom and two of

Li-air batteries are considered to be one of the most promising energy storage devices due to their high energy density and large specific capacity. But the high overpotential, the sluggish oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) kinetics, and the poor cycling stability critically restrict their practical applications. To overcome the problems various catalysts and electrolyte

The electroreduction of dinitrogen (N2) is a promising alternative approach for ammonia synthesis under mild conditions. In this work, metal-free electrocatalysts using a single boron atom doped into graphdiyne (GDY) monolayer are fabricated for N2 fixation and conversion to NH3. The NRR electrochemical mechanism has been examined by density functional theory (DFT) calculations. Our calculations revealed

We show that properties of molecules with low-frequency modes calculated with density functional approximations (DFAs) suffer from spurious oscillations along the nuclear displacement coordinate due to numerical integration errors. Occasionally, the problem can be alleviated using extensive integration grids that compromise the favorable cost-accuracy ratio of DFAs. Since spurious oscillations are

In this study, a set of 10 positional indolocarbazole (ICz) isomers substituted with dicyanomethylene groups connected via para or meta positions are computationally investigated with the aim of exploring the efficiency of structural isomerism and substitution position in controlling their optical and electronic properties. Unrestricted density functional theory (DFT), a spin-flip time-dependent DFT

[FeFe] hydrogenases are highly active catalysts for hydrogen conversion. Their active site has two components: a [4Fe−4S] electron relay covalently attached to the H2 binding site and a diiron cluster ligated by CO, CN–, and 2-azapropane-1,3-dithiolate (ADT) ligands. Reduction of the [4Fe−4S] site was proposed to be coupled with protonation of one of its cysteine ligands. Here, we used time-resolved

The unique physical and chemical properties of interfaces are governed by a finite depth that describes the transition from the topmost atomic layer to the properties of the bulk material. Thus, understanding the physical nature of interfaces requires detailed insight into the different structures, chemical compositions, and physical processes that form this interfacial region. Such insight has traditionally

Materials that sustain localized surface plasmon resonances have a broad technology potential as attractive platforms for surface-enhanced spectroscopies, chemical and biological sensing, light-driven catalysis, hyperthermal cancer therapy, waveguides, and so on. Most plasmonic nanoparticles studied to date are composed of either Ag or Au, for which a vast array of synthetic approaches are available

In 2D van der Waals magnets, controlling the magnetism and magnetic properties by an external electric field is a major challenge for future magnetoelectric applications. Here, by performing detailed first-principles calculations, we demonstrate that combining magnetic proximity with ferroelectric field effect is an extraordinary approach to realize the nonvolatile control of electronic and magnetic

Figure 2c: The frequency denoted in the figure should be multiplied by (2π)−1. Figure 3: The x-axis should be shifted by a factor (2π)−1. Paragraph 3.5: The reported bulk capacitance value of Cbulk = 3 μF should be changed to Cbulk = 0.48 μF (shift of (2π)−1). The corrected Cbulk value is still in accordance with the range given in the references from the original article. (1,2) Figure A. Comparison