Results 171 to 180 of about 43,553 (307)

Metal Decorated B₄N₄ Nanocages Quantum Dots for Hydrogen Storage: A Comprehensive Density Functional Theory Approach. [PDF]

Nanomaterials (Basel)
Rahali S, Belhocine Y, Ben Said R, Abdullah YZ, Hussein TI, Mustafa B.   +5 more
europepmc   +1 more source

Large‐Scale Determination of Frontier Orbital Energies of Disordered Small‐Molecule Organic Semiconductors Using Exciplex Emission Spectra

Advanced Materials, EarlyView.
ABSTRACT Accurately knowing the frontier orbital energies of the structurally disordered small‐molecule organic semiconductors that are used in optoelectronic devices such as organic light‐emitting diodes is required to rationally improve their performance. Here, we show that these energies can be deduced with a large accuracy from the peak energies of
Christian B. McDonald, Hiroki Tomita, Giacomo Cotelli, Louka L. Brüll, Nanno G. de Rooij, Lucas R.L. Norg, Milo Clément, Reinder Coehoorn   +7 more
wiley   +1 more source

Phase Engineering of Nanomaterials (PEN): Evolution, Current Challenges, and Future Opportunities

Advanced Materials, EarlyView.
This review summarizes the synthesis, phase transition, advanced characterization spanning ex situ to in situ and operando techniques, and diverse applications of phase engineering of nanomaterials (PEN). It further outlines key challenges and future opportunities, such as phase stability, architecture control, and artificial intelligence (AI)‐driven ...
Ye Chen, Zhanxi Fan, Jingjie Ge, Qiyuan He, Zhuangchai Lai, Jiawei Liu, Chaoliang Tan, Hua Zhang   +7 more
wiley   +1 more source

Learning Electronic Polarization in Molecular Systems: Vibrational Spectroscopy of Ethanol-Water Mixtures. [PDF]

J Chem Inf Model
Cunningham OS, Wilkins DM.
europepmc   +1 more source

In Situ Regenerative Adduct Assisted p‐Type Doping of Organic Semiconductor

Advanced Materials, EarlyView.
An in situ regenerative adduct‐assisted (IRAA) doping strategy is introduced for p‐type doping of organic semiconductors. A regenerating adduct serves as the dopant, enabling highly efficient doping with a choice of counterions. The generality of this approach provides a scalable route to dope a wide range of hole‐transport materials with high thermal ...
Brijesh K. Patel, Arya Vidhan, Shubham Gupta, Vaishali Arunachalam, Simantini Nayak, Neeraj Bhatt, Ravi Shankar Singh, Shaibal K. Sarkar, Pabitra K. Nayak   +8 more
wiley   +1 more source

Fe-DCA Metal-Organic Frameworks on the Bi₂Se₃(0001) Topological Insulator Surface. [PDF]

ACS Omega
Kurowská A, Planer J, Procházka P, Stará V, Vaníčková E, Endstrasser Z, Blatnik M, Drašar Č, Čechal J.   +8 more
europepmc   +1 more source

Double‐Transition‐Metal MXenes: Multimetallic 2D Platforms for Next‐Generation Biomedicine

Advanced Materials, EarlyView.
The present work explores recent progress in double‐transition‐metal MXenes and focuses on their potential as multifunctional biomedical nanoplatforms whose tunable optical, electronic, mechanical, and surface properties enable imaging, theranostics, antimicrobial activity, biosensing, tissue engineering, and drug delivery.
Parsa Namakiaraghi, Mohammad Mozafari, Masoud Soroush   +2 more
wiley   +1 more source

Spectral Quantum Chemistry and Infrared Resonance Library for Data-Driven Molecular Spectroscopy. [PDF]

Sci Data
Krishnadas A, Kansal J, Charron NE, Ragyanszki A.   +3 more
europepmc   +1 more source

The quantum theory of atoms, molecules and photons (Avery, John) [PDF]

Journal of Chemical Education, 1974
openaire   +1 more source

Machine Learning Accelerated Computational Design of Bio‐Inspired Catalysts in the Nitrogen Reduction Reaction

Advanced Materials, EarlyView.
We introduce a computational workflow that combines quantum chemical calculations and machine learning techniques to predict the catalytic performance of a wide range of catalysts in the nitrogen reduction reaction (NRR). The analysis of the trained models provides insights into the complex structure–activity relationship in experimental catalytic ...
Leonardo Di Ciano, Zihan You, Haoran Chen, Qifan Zhong, Rong‐Zhen Liao, Shaoqi Zhan   +5 more
wiley   +1 more source