Results 221 to 230 of about 764,877 (372)

Thermodynamics and Transport Properties of Heavy Aromatics in a Mixture of DMSO and Toluene Solvents. [PDF]

ACS Omega
Taherkhani F.
europepmc   +1 more source

Conical Intersections using Constrained DFT-Configuration Interaction

, 2010
Benjamin Kaduk, Troy Van Voorhis
openalex   +1 more source

An APTES-modified thiophene-based Schiff base microelectromechanical sensor for the analysis of Cu2+ ions in water: Counterion and pH effects: Experimental and DFT study

Shofiur Rahman, Mahmoud Al‐Gawati, Nahed Alarifi, Asma Rshood Alshraim, Abdullah N. Alodhayb, Sondos Abdullah J Almahmoud, Soad S. Alzahrani, Paris E. Georghiou   +7 more
openalex   +1 more source

Bipolar Hydrogen Production by Hybrid Water Electrolysis

Advanced Functional Materials, EarlyView.
This review focuses on the recent advances in uniqueness bipolar H2 production from the oxidation of representative small molecules, including 5‐hydroxymethylfurfural, formaldehyde, alcohols, and N‐heterocycle amides. The target electrocatalysts and the underlying mechanisms are discussed in respect to specific substrate oxidation.
Jiachen Li, Ting Zhang, Yuqiang Ma, Zihang Zhao, Haixia Ma, Zhengxiao Guo   +5 more
wiley   +1 more source

Algorithmic differentiation for plane-wave DFT: materials design, error control and learning model parameters. [PDF]

NPJ Comput Mater
Schmitz NF, Ploumhans B, Herbst MF.
europepmc   +1 more source

Tailoring the Properties of Functional Materials With N‐Oxides

Advanced Functional Materials, EarlyView.
The properties of materials bearing N‐oxide groups are often dominated by the polar N+─O− bond. It provides hydrophilicity, selective ion‐binding, electric conductivity, or antifouling properties. Many of the underlying mechanisms have only recently been discovered, and the interest in N‐oxide materials is rapidly growing.
Timo Friedrich, Michelle Kobus, Shirin Mesgarha, Erica Moretto, Laurens Grosche, Wolfgang Maison   +5 more
wiley   +1 more source

Selective detection of Cu²⁺ in aqueous medium using an acid hydrazide-based chemosensor: experimental and DFT/TDDFT studies. [PDF]

RSC Adv
Gim J, Kowser Z, Debnath D, Prieety RS, Jahan MT, Waddell PG, Khatun MT, Munni SK, Khan MR, Islam R.   +9 more
europepmc   +1 more source

DFT calculations of the neighboring groups effects on cheletropic reaction of 2,5-Dihydrothiophene sulfone [PDF]

, 2018
Zahra Javanshir, Saeed Jameh‐Bozorghi, Parasto Peyki   +2 more
openalex   +1 more source

Synergistic Transfer of Active Hydrogen in the Catalytic Hydroconversion of Lignite-Derived Aryl Ethers to Cyclanes: A Combined Experimental and Dft Study

, 2023
Guang‐Hui Liu, Yongchao Qi, Han Wang, Aimin Wang, Yu-Hong Kang, Yong Gao, Ni Bai, Zhan‐Ku Li, Xian‐Yong Wei   +8 more
openalex   +1 more source

Coupled Ferroelectric–Photoelectrochemical in Water Reduction Over BiFeO3 Thin Film Heterostructure Modulated by Rare‐Earth Doping

Advanced Functional Materials, EarlyView.
Gd‐doped BFO (BGFO) exhibits a ∼2‐order reduction in leakage current owing to its lowest content of oxygen vacancies. This leads to a ∼2.5‐fold increase in remnant polarization. These improvements in BGFO effectively boost charge separation and transportation, resulting in the greatest incident photon‐to‐current efficiency of 12.9 ± 0.73% and a ∼1.5 ...
Ming‐Wei Chu, Narong Chanlek, Cheng‐Sao Chen, Pin‐Yi Chen, Kuei‐Chih Feng, Chi‐Shun Tu, Chang Fu Dee, Wei Sea Chang   +7 more
wiley   +1 more source