Results 91 to 100 of about 3,658 (263)

Effects of Biotin on a Fluorescein‐Based Photosensitizer Revealed by Multiscale Computational Modeling

Chemistry – A European Journal, EarlyView.
Biotinylation of a fluorescein‐based photosensitizer enhances its performance in PDT through a synergistic dual action. In addition to Type II singlet oxygen generation common to both dyes, the biotinylated system induces stronger membrane perturbation and higher local accumulation in lipid membranes, associated with increased water permeability and ...
Valeria Butera, Alessandra Gilda Ritacca, Giampaolo Barone, Nino Russo, Marta Erminia Alberto   +4 more
wiley   +1 more source

Deriving General Energy Predictors for Pnictogen Bonding

Chemistry – A European Journal, EarlyView.
This study derives general energetic predictors for pure pnictogen bonds from nitrogen to bismuth based on the potential energy density at the bond critical point. The research highlights the increasing occurrence of secondary interactions for heavier elements.
Jan Langwald, Antonio Frontera
wiley   +1 more source

The Influence of Ethical Ideologies on Corporate Social Performance in Small and Medium‐Sized Enterprises in the United Kingdom

Corporate Social Responsibility and Environmental Management, EarlyView.
ABSTRACT Research addressing the microfoundations of corporate social performance (CSP) in small and medium‐sized enterprises (SMEs) remains sparse. This paper aims to investigate how SME managers' ethical ideology affects CSP and examines the mediating role of their CSR orientation (CSRO): economic, legal, ethical, and philanthropic.
Sarah Mohammad Suleiman Alsyoof, Vasa László, Tamás Sneider   +2 more
wiley   +1 more source

The Virial Expansion of the Hydrogen Equation of State in Comparison to PIMC Simulations: The Quasiparticle Concept, IPD, and Ionization Degree

Contributions to Plasma Physics, EarlyView.
ABSTRACT The properties of plasmas in the low‐density limit are described by virial expansions. Analytical expressions are known for the lowest virial coefficients from Green's function approaches. Recently, accurate path‐integral Monte Carlo (PIMC) simulations were performed for the hydrogen plasma at low densities by Filinov and Bonitz (Phys. Rev.
Gerd Röpke, Chengliang Lin, W. Ebeling, H. Reinholz   +3 more
wiley   +1 more source

Kinetic Contribution to the Arbitrary Order Odd Frequency Moments of the Dynamic Structure Factor

Contributions to Plasma Physics, EarlyView.
ABSTRACT An exact expression is derived for the kinetic contribution to the odd (arbitrary order) frequency moments of the dynamic structure factor via a finite summation that features averages of even (all lower orders) powers of the momentum over the exact momentum distribution.
Panagiotis Tolias, Tobias Dornheim, Jan Vorberger   +2 more
wiley   +1 more source

Generalized Beth–Uhlenbeck Entropy Formula From the Φ‐Derivable Approach

Contributions to Plasma Physics, EarlyView.
ABSTRACT We derive a generalized Beth–Uhlenbeck formula for the entropy of a dense fermion system with strong two‐particle correlations, including scattering states and bound states. We work within the Φ‐derivable approach to the thermodynamic potential.
David Blaschke, Gerd Röpke, Gordon Baym
wiley   +1 more source

Low‐Dimensional Materials and Van Der Waals Heterostructures for Energy Application: A Comprehensive Review

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
Low‐dimensional materials (0D, 1D, and 2D) exhibit unique electronic and physicochemical properties, enabling advanced nanoelectronic and optoelectronic devices. Mixed‐dimensional heterostructures combine these materials to enhance functionality.
Qaisar Alam, Sajjad Ali, Pir Muhammad Ismail, ABM Sharif Hossain   +3 more
wiley   +1 more source

Electronic Structure Modulation in Dopant‐Controlled Single‐Atom Graphene Catalysts for Efficient Hydrogen Evolution: A Machine Learning and First‐Principles Study

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
First‐principles DFT calculations and machine learning analysis show that heteroatom doping of graphene (G) significantly enhances the stabilization of transition‐metal single atoms by strengthening metal–support interactions and increasing charge transfer. N‐doped G exhibits higher adsorption energies, lower d‐band centers, and shorter TM–G bonds than
Sajjad Ali, Pir Muhammad Ismail, Muhammad Humayun, Mohamed Bououdina   +3 more
wiley   +1 more source

Main Group Metals in Redox Catalysis

European Journal of Inorganic Chemistry, EarlyView.
Main group metal redox catalysis is emerging as a credible alternative to transition metal chemistry. Elements from groups 13 to 15 now enable diverse catalytic manifolds, driven by ligand design and control of electronic structure. This review highlights recent advances, key design principles, and remaining challenges, positioning main group metals as
Olympia Mouriki, Alba Martinez‐Bascuñana, Oriol Planas   +2 more
wiley   +1 more source

Nucleophile Exchange Mechanistic Paths in Chalcogenolate‐Dichalcogenide Systems: Insight From Computational Chemistry

European Journal of Organic Chemistry, EarlyView.
The change of the chalcogen! This computational study explores trends in Group 16 nucleophile exchange model reactions, providing mechanistic insight in gas phase and in solvent as well as biological implications, which can guide the design of improved biomimetic catalysts.
Alessandro Rubbi, Andrea Trovato, Laura Orian   +2 more
wiley   +1 more source