Results 171 to 180 of about 672,138 (280)

Computational Chemistry Study of pH-Responsive Fluorescent Probes and Development of Supporting Software. [PDF]

Molecules
Zhu X, Wei Y, Liu X.
europepmc   +1 more source

MOFs and COFs in Electronics: Bridging the Gap between Intrinsic Properties and Measured Performance

Advanced Functional Materials, EarlyView.
Metal‐organic frameworks (MOFs) and covalent organic frameworks (COFs) hold promise for advanced electronics. However, discrepancies in reported electrical conductivities highlight the importance of measurement methodologies. This review explores intrinsic charge transport mechanisms and extrinsic factors influencing performance, and critically ...
Jonas F. Pöhls, R. Thomas Weitz
wiley   +1 more source

A computational chemistry-based approach to optimizing PD-1/PD-L1 inhibitors. [PDF]

Front Chem
Zhai M, Ji S, Hu H, Wu Y, Shi Y, Zhu R, Jiang Y, Yang Y.   +7 more
europepmc   +1 more source

Merging cultures and disciplines to create a drug discovery ecosystem at Virginia commonwealth university: Medicinal chemistry, structural biology, molecular and behavioral pharmacology and computational chemistry. [PDF]

SLAS Discov, 2023
Kellogg GE, Cen Y, Dukat M, Ellis KC, Guo Y, Li J, May AE, Safo MK, Zhang S, Zhang Y, Desai UR.   +10 more
europepmc   +1 more source

Auto‐Generated Valence States in Electrocatalysts for Boosting Oxygen and Hydrogen Evolution Kinetics in Alkaline Water/Alkaline Seawater/Simulated Seawater/Natural Seawater

Advanced Functional Materials, EarlyView.
This review systematically highlights the latest achievements in mixed‐valence states relevant to hydrogen and oxygen evolution reactions, providing essential insights into future directions and methods for large‐scale practical implementation. This critical review is expected to provide an overview of recent advancements in diverse valence‐state metal
Jitendra N. Tiwari, Gokul Bhaskaran, Krishan Kumar, Yun Suk Huh, Young‐Kyu Han   +4 more
wiley   +1 more source

Editorial: Advances in Density Functional Theory and Beyond for Computational Chemistry. [PDF]

Front Chem, 2021
Hu W, Chen M.
europepmc   +1 more source

Slight Truncation Changes in Iron Oxide Nanocubes Strongly Affect Their Magnetic Properties

Advanced Functional Materials, EarlyView.
Subtle variations in nanoparticle morphology can lead to significant changes in functional properties. An automated shape‐fitting method captures minor differences in corner truncation between iron oxide nanocubes of similar sizes synthesized under identical conditions, revealing pronounced disparities in their magnetic and hyperthermia behavior ...
Kingsley Poon, Raúl López‐Martín, Verner Håkonsen, Nader Yaacoub, Francisco J. Terán, Alberto López Ortega, Jose A. De Toro, Gurvinder Singh   +7 more
wiley   +1 more source

Hamiltonian Computational Chemistry: Geometrical Structures in Chemical Dynamics and Kinetics. [PDF]

Entropy (Basel)
Farantos SC.
europepmc   +1 more source

From Single Atoms to Nanoparticles: Pathways Toward Efficient and Durable Pt/TiO2 Photocatalysts

Advanced Functional Materials, EarlyView.
Platinum single atoms on TiO2 nanosheets evolve into clusters and nanoparticles under ethanol photoreforming and thermal treatments. By controlling deposition and post‐treatments, particle size and location on specific facets are modulated. The study reveals how stability pathways determine efficiency, guiding the design of more durable photocatalysts.
Juan José Delgado, Enqi Bu, Yaning Han, Carlos López‐Cartes, Mónica Calatayud, Huiyan Pan, Xiaowei Chen   +6 more
wiley   +1 more source

Computational Chemistry: Abstracts 82-106

CHIMIA, 2005
Swiss Chemical Society
doaj   +1 more source