Results 211 to 220 of about 258,611 (317)

Designing Diaryl Sulfide Electronic Properties: A Comprehensive DFT Guide to HOMO-LUMO Gaps and Reactivity Descriptors. [PDF]

ACS Omega
da Silva RS.
europepmc   +1 more source

New‐Era Polymer Thermoelectrics: Material Innovations, Doping Frontiers, Decoupling Strategies, and Unconventional Applications

Advanced Materials, EarlyView.
The field of polymer thermoelectrics is entering a new era, featuring breakthroughs in addressing the conventional performance disparity between p‐type and n‐type polymers, pioneering doping frontiers, and sophisticated decoupling strategies. This review explores innovations in molecular design and superior stabilities, bridging the gap from ...
Suhao Wang
wiley   +1 more source

Water adsorption on a model silicate surface: wollastonite (100).

Nanoscale
Lezuo L, Conti A, Hoheneder A, Vaníčková E, Aloi DA, Abart R, Mittendorfer F, Schmid M, Diebold U, Franceschi G.   +9 more
europepmc   +1 more source

DSKO: Dancing through DFTB Parametrization. [PDF]

J Chem Theory Comput
Samtsevych A, Song Y, van der Heide T, Aradi B, Hourahine B, Maurer RJ, Reuter K, Scheurer C, Panosetti C.   +8 more
europepmc   +1 more source

Phase Boundary Engineering of Co2P‐CoP Branched Nanoparticles Enhances Cobalt Oxidation for Oxygen Evolution Electrocatalysis

Advanced Materials, EarlyView.
Phase boundaries between Co2P and CoP are constructed through a controlled transformation of Co to Co2P‐CoP branched nanoparticles. The polycrystalline mixed‐phase Co2P‐CoP branches are enriched with phase boundaries that stabilize Co active sites for OER. This work highlights phase boundary engineering as a powerful approach to tailor active sites and
Zeno R. Ramadhan, Soshan Cheong, Sankhadip Saha, Qinyu Li, Xiaoran Zheng, Samuel V. Somerville, Agus R. Poerwoprajitno, Priyank V. Kumar, Liming Dai, J. Justin Gooding, Richard D. Tilley   +10 more
wiley   +1 more source

A Tutorial on Mechanistic Modeling of Nonstatistical Reactivity: Example of Light and Heat Effects in the Garratt-Braverman/[1,5]‑H Shift of Ene-diallenes. [PDF]

ACS Phys Chem Au
Rožić T, Hou Y, Northcote LK, Pedersen CM, Solomon GC.   +4 more
europepmc   +1 more source

When Poor Exciton Dissociation Limits Photocurrents in Organic Solar Cells: Why Low Offset Non‐Fullerene Acceptor Blends Can't Be Efficient

Advanced Materials, EarlyView.
The energetic offset between the donor and the acceptor components in organic photoactive layers is central to the tradeoff between photovoltage and photocurrent losses. This Perspective covers the most important issues surrounding this topic in non‐fullerene acceptor blends, from the difficulty of accurately determining state energies and driving ...
Dieter Neher, Manasi Pranav
wiley   +1 more source

Atomic-Scale Molecular Dynamics Modeling of Iron Oxides: Surface Properties and Methodologies. [PDF]

Molecules
Ivanova N, Chamati H.
europepmc   +1 more source

Phase Engineering of Atomically Precise Nanoclusters (APNCs) of Gold and Beyond

Advanced Materials, EarlyView.
Engineering the structural phase of materials is of paramount importance for both fundamental research and practical applications. In this Review, we summarize the recent progress in controlling the phases of atomically precise nanoclusters (APNCs) of gold, silver and copper, as well as bimetallic systems. The phase‐enabled material properties of APNCs
Yitong Wang, Avirup Sardar, Weijie Ji, Zhongyu Liu, Rongchao Jin   +4 more
wiley   +1 more source

Effect of boron-doping and electric field on CO₂ adsorption on C₆₀ fullerene. A DFT study. [PDF]

J Mol Model
Domínguez-Trujillo MDC, Dorazco-González A, Mandujano-Ramírez HJ, Flores-Chan JE, Sierra-Grajeda JMT, Martinez-Vargas S.   +5 more
europepmc   +1 more source