Results 161 to 170 of about 81,085 (254)

Identifying Potential BACE1 Inhibitors from the ChEMBL Database Using Machine Learning and Atomistic Simulation Approaches. [PDF]

ACS Omega
Dao QT, Do TMD, Thai QM, Tran PT, Ngo ST, Nguyen TH.   +5 more
europepmc   +1 more source

Atomic scale models of dislocation cores in minerals: progress and prospects [PDF]

, 2010
Carrez, P, Cordier, P, Walker, AM
core   +1 more source

Magnetic Control of Chiral Hybridized Phonon Magnetic Moments in Ferrimagnets Fe2‐xZnxMo3O8

Advanced Functional Materials, EarlyView.
Helicity‐resolved magneto‐Raman spectroscopy reveals magnetic control of chiral phonon magnetic moments in polar ferrimagnet (ZnxFe2−xMo3O₈). Large spontaneous zero‐field phonon splittings, selective phonon–magnon coupling, and asymmetric Zeeman responses demonstrate that phonon chirality is governed by magnon‐phonon coupling and magnetization.
Youngsu Choi, Dirk Wulferding, Amit Pawbake, Clément Faugeras, Sivasakthi Kuppusamy, Raman Sankar, Gichan Son, Jeongwoo Kim, Kwang‐Yong Choi   +8 more
wiley   +1 more source

Chemical and Structural Segregation in Quaternary Ni-Cu-Fe-Co Nanoparticles: Atomistic Simulation and Experiment. [PDF]

ACS Phys Chem Au
Kolosov AY, Nepsha N, Sokolov D, Savina KG, Moskovskikh D, Beletskii E, M SK, Sdobnyakov NY, Romanovski V.   +8 more
europepmc   +1 more source

Smart, Bio‐Inspired Polymers and Bio‐Based Molecules Modified by Zwitterionic Motifs to Design Next‐Generation Materials for Medical Applications

Advanced Functional Materials, EarlyView.
Bio‐based and (semi‐)synthetic zwitterion‐modified novel materials and fully synthetic next‐generation alternatives show the importance of material design for different biomedical applications. The zwitterionic character affects the physiochemical behavior of the material and deepens the understanding of chemical interaction mechanisms within the ...
Theresa M. Lutz, Jonas De Breuck, Sahar Salehi, Meike N. Leiske   +3 more
wiley   +1 more source

Challenges in the Theory and Atomistic Simulation of Metal Electrodeposition. [PDF]

ACS Electrochem
Chaudhuri S, Maurer RJ.
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

Atomistic Simulation-Driven Design of STM Tips for NiCp₂ Adsorption and Spin-State Modulation. [PDF]

Small
Dongfang N, Totti F, Iannuzzi M.
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

An Integrative Framework for Mapping Orientational Landscapes of Peripheral Membrane Proteins by Paramagnetic NMR and Atomistic Simulation. [PDF]

JACS Au
Liu D, Ni Y, Shui L, Long D.
europepmc   +1 more source