Results 181 to 190 of about 8,649 (251)

Is scaffold hopping possible in machine learning using the electronic-structure-informatics (ESI) descriptor set? an application to natural-product-based drug discovery of α-glucosidase inhibitors. [PDF]

J Cheminform
Tateishi Y, Sugimoto M.
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

Toxicological Evaluation of Ionic Liquids: QSAR Approach for Acetylcholinesterase Enzyme Inhibition. [PDF]

Chem Res Toxicol
Ebrahimpoor Gorji A, Uusi-Kyyny P, Alopaeus V.   +2 more
europepmc   +1 more source

Switchable Magnonic Crystals Based on Spin Crossover/CrSBr Heterostructures

Advanced Materials, EarlyView.
Multiscale modeling is employed to investigate the functionality of a light‐controlled, tunable magnonic crystal based on spin‐crossover Fe‐pz molecules integrated with a monolayer of CrSBr. Ab initio simulations confirm that the molecules remain functional on the CrSBr surface, while a semiclassical elastic model demonstrates that light‐induced ...
Andrei Shumilin, Sourav Dey, Denisa Coltuneac, Laurentiu Stoleriu, José J. Baldoví   +4 more
wiley   +1 more source

Efficient QM/MM Modeling of Enzymatic Reactions Combining PathCV with OPES. [PDF]

J Chem Theory Comput
Rivas-Fernández JP, Calvelo M, Sagiroglugil M, Liao Q, Rovira C.   +4 more
europepmc   +1 more source

Unveiling Exsolution‐Induced Giant Electronic and Magnetic Property Changes in Non‐Stoichiometric Titanate Perovskite Thin Films

Advanced Materials, EarlyView.
A giant insulator to metal transition and emergent superparamagnetism are revealed by nanoparticle exsolution in non‐stoichiometric titanate perovskite thin films. By combining transport, synchrotron spectroscopy, and first‐principles calculations, this work reveals how defect reconfiguration and lattice reconstruction fundamentally reshape electronic ...
Sungil Kim, June Ho Lee, Yaolong Xing, Dongchang Kim, Haeseong Jeong, Mongjun Jeong, Manuel Valvidares, Stuart S. P. Parkin, Sang Ho Oh, Donghwa Lee, Hyojin Yoon, Hyeon Han   +11 more
wiley   +1 more source

A Data-Driven Approach for Interpretable and Efficient Predictive Modeling: A Case Study in SARS-CoV-2 Protease Inhibitor Discovery Through Feature Selection. [PDF]

Pharmaceuticals (Basel)
Stanković B, Oh SY, Ramljak D.
europepmc   +1 more source

A Mechanistic Study of Bio‐Based Nanotemplated Carbon Nanofibers Derived From Water Processable Lignin Blends for Sustainable Energy Storage Applications

Advanced Materials, EarlyView.
As‐spun carbon materials produced from Lignosulfonate, gelatin, and alginate, selected for water solubility, and ability to produce templated sustainable carbon nanostructures. Gelatin and alginate are sacrificial during thermal processing, allowing the production of engineered high surface area nanostructures, which are further characterized for ...
Judith Miralda‐Jalle, Jamal El Haskouri, Shayon Bhattacharya, Anne Beaucamp, Tadhg Kennedy, Mario Culebras, Maurice N. Collins   +6 more
wiley   +1 more source

How to evaluate aromaticity under pressure? Benzene as a benchmark system. [PDF]

Chem Sci
Eeckhoudt J, Dellwisch A, Plump A, Zeller F, Neudecker T, De Proft F, Alonso M.   +6 more
europepmc   +1 more source

Ferromagnetism of Molecular Beam Epitaxy‐grown Ultra‐thin Cr2Ge2Te6 Films Down to the Monolayer Limit on Si Substrates

Advanced Materials, EarlyView.
Uniform monolayer Cr2Ge2Te6 films are achieved on Si substrates by molecular beam epitaxy. Intrinsic ferromagnetism with perpendicular magnetic anisotropy is established in the films by anomalous Hall effect and superconducting quantum interference device measurements, albeit with strong magnetic fluctuations characteristic of its 2D nature.
Pengfei Ji, Ruixuan Liu, Tianchen Zhu, Yang Chen, Yitian Tong, Jinxuan Liang, Yunhe Bai, Yunyi Zang, Zuhan Geng, Fangting Chen, Xiyu Hong, Jiatong Zhang, Luyi Yang, Qi‐Kun Xue, Ke He, Xiao Feng   +15 more
wiley   +1 more source