Molecular electrostatic potential

Results 181 to 190 of about 220,384 (307)

Polymer Interface Enables Reversible Quasi‐Solid Sulfur Conversion in Sodium‐Sulfur Batteries

Advanced Functional Materials, EarlyView.
The polymer interface enables a stable quasi‐solid sulfur conversion pathway in room‐temperature Na─S batteries. The coating regulates Na+ transport, stabilizes the cathode–electrolyte interphase, and accommodates mechanical stress, suppressing electrolyte decomposition and sulfur migration, thereby improving reaction uniformity, reducing polarization,
Reza Andaveh +12 more
wiley +1 more source

Evaluating Pharmacokinetics and Toxicity of Potential Therapeutics Against Enterococcus faecalis in Endodontic Pathologies. [PDF]

Med Sci Monit
Boreak N.
europepmc +1 more source

Rationally Designed Bilayer Passivation Strategy for High‐Performance Vacuum‐Processed Perovskite Solar Cells

Advanced Functional Materials, EarlyView.
A bilayer “Anchor‐and‐Seal” passivation strategy using EDAI2 and 4MeO‐PEAI effectively mitigates surface defects in vacuum‐processed perovskite films through synergistic hydrogen bonding and Lewis base coordination. This approach optimizes interfacial energy alignment and suppresses non‐radiative recombination, enabling vacuum‐deposited p‐i‐n ...
Mohammadhossein Kohan +4 more
wiley +1 more source

Efficient and Accurate Modeling of Anisotropic Electrostatic Landscapes in Amorphous Organic Semiconductor Films. [PDF]

J Chem Theory Comput
Kim Y +6 more
europepmc +1 more source

Orbital Geometry‐Governed Response of Pressure‐Tunable Quantum Defects in hBN

Advanced Functional Materials, EarlyView.
Defects in hBN act as ultrasensitive quantum manometers when the energy of the intradefect optical transitions is modified by lattice compression. The orbital geometry of the electron wave functions governs how electron hopping and Coulomb interactions react uniquely to the reduction of the van der Waals gap and in‐plane compression, leading to robust ...
Magdalena Grzeszczyk +6 more
wiley +1 more source

Biological communication via molecular surfaces

, 2006
Clark, Tim, Byler, K., De Groot, M.
core

Volumetric, acoustic, and computational investigation of l-threonine and glycyl-l-threonine interactions in aqueous 1-octyl-3-methylimidazolium bromide solutions. [PDF]

RSC Adv
Sharma R, Kumar S, Tshibangu MM, Bahadur I. +3 more
europepmc +1 more source

Historical Foundation and Practical Guideline for Ferroelectric Switching Kinetic Studies

Advanced Functional Materials, EarlyView.
The P and U pulses in the conventional PUND measurements are not identical because of the interplay between switching current and the measurement circuit components. This circuit effect can lead to a shift in polarization transients and misinterpreted physics in the switching kinetics.
Yi Liang, Pat Kezer, John T. Heron
wiley +1 more source

Molecular Electrostatic Surface Potential: A Predictive Framework for Noncovalent Interactions and Adsorption Characteristics in Molecular Entities. [PDF]

Int J Mol Sci
Varadwaj PR +4 more
europepmc +1 more source

Exciton Binding Energy of Phosphorescent Emitter Molecules in Organic Light‐Emitting Diodes

Advanced Functional Materials, EarlyView.
Energy level alignment is key to efficient OLED design, yet determining LUMO energies remains challenging. A methodology based on field‐induced dissociation and kinetic Monte Carlo simulations is presented to extract LUMO energies of iridium‐based phosphorescent emitters from their exciton binding energy.
Hiroki Tomita +6 more
wiley +1 more source

static electricity
dft
crystal structure

models, molecular
electrostatic potential
molecular docking

quantum theory
3. good health
models, chemical