Results 161 to 170 of about 176,963 (294)

CHIPS-TB: Evaluating Tight-Binding Models for Metals, Semiconductors, and Insulators. [PDF]

J Phys Chem C Nanomater Interfaces
Park IJ, Choudhary K.
europepmc   +1 more source

Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds

Kinga Warda, Eric Macke, Iurii Timrov, Lucio Colombi Ciacchi, Piotr M. Kowalski   +4 more
openalex   +1 more source

Copper‐Based Crystalline‐Metallic Glass Composite Thin Films: A Novel Material with Enhanced Strength and Thermally Stable Nanotwins

Advanced Functional Materials, EarlyView.
A Cu‐based crystal‐glass composite with high‐density twins is identified by a fast screening technique using combinatorial sputtering together with XRD and nanoindentation mapping. This bamboo‐like structure demonstrates homogenous plastic flow and retains high strength during in situ high temperature tests, up to 1 GPa at 550°C, owing to those ...
Chunhua Tian, Amit Sharma, Krzysztof Wieczerzak, Alexander Groetsch, Manish Jain, Nicolò Maria della Ventura, Remo Widmer, Fedor F. Klimashin, Johann Michler, Jakob Schwiedrzik, Xavier Maeder   +10 more
wiley   +1 more source

Comparing safety and short-term outcomes of proximal gastrectomy with double-flap technique and other reconstructions for proximal gastric cancer: a systematic review and meta-analysis. [PDF]

BMC Surg
Wang X, Zhang H, Xue Y, Zheng Z, Liu X, Yin J, Zhang J.   +6 more
europepmc   +1 more source

Comparative Analysis of Molecular Structure, Vibrational Spectral Studies and Nlo Properties of 3-Hydroxy-4methoxy-Benzaldehyde and 4-Hydroxy-3-Methoxy-Benzaldehyde by DFT

, 2018
Brijesh Singh Yadav, Vibha Sharma, Sachin Kumar   +2 more
openalex   +1 more source

Enhancement of molecular polarizabilities by the push-pull mechanism; a DFT study of substituted benzene, furan, thiophene and related molecules [PDF]

, 2006
Alan Hinchliffe, Ahmed M. Mkadmh, Beatrice Nikolaidi, Humberto Soscún, Fakhr M. Abu-Awwad   +4 more
openalex   +1 more source

Bio‐Inspired Molecular Events in Poly(Ionic Liquids)

Advanced Functional Materials, EarlyView.
Originating from dipolar and polar inter‐ and intra‐chain interactions of the building blocks, the topologies and morphologies of poly(ionic liquids) (PIL) govern their nano‐ and micro‐processibility. Modulating the interactions of cation‐anion pairs with aliphatic dipolar components enables the tunability of properties, facilitated by “bottom‐up ...
Jiahui Liu, Marek W. Urban
wiley   +1 more source

A Conceptual DFT Analysis of Mechanochemical Processes [PDF]

Ruchi Jha, Shanti G. Patra, Debdutta Chakraborty, Pratim Kumar Chattaraj   +3 more
openalex   +1 more source

Nano‐ and Micro‐Sized Solid Materials Used as Antiviral Agents

Advanced Functional Materials, EarlyView.
Due to the rise of viral infections in humans and possible viral outbreaks, the use of nano‐ or micro‐sized materials as antiviral agents is rapidly increasing. This review explores their antiviral properties against RNA and DNA viruses, either as a prevention or a treatment tool, by delving into their mechanisms of action and how to properly assess ...
Orfeas‐Evangelos Plastiras, Imelda Raczkiewicz, Peggy Bouquet, Jean‐Philippe Dacquin, Jeremy Dhainaut, Anne Goffard, Christophe Volkringer   +6 more
wiley   +1 more source

Starter feed enhances growth, antioxidant capacity, and gut microbiota in Chawula yak calves. [PDF]

Sci Rep
Qingni D, Xu P, Wang H, Li K, Liu S, Qiong D, Fouad D, Shang Z.   +7 more
europepmc   +1 more source