Results 151 to 160 of about 1,238,882 (296)

Structural Variety, Luminescent Properties, and DFT Calculations of 2-Naphthaldehyde Thiosemicarbazone and Its Complexes with Zinc(II) and Cadmium(II). [PDF]

Inorg Chem
Castiñeiras A, García-Santos I, Seijo L, Corredoira-Vázquez J, Burguera S, Frontera A.   +5 more
europepmc   +1 more source

Recent Progress in the Phase‐Controlled Synthesis of Ruthenium Nanocrystals for Catalytic Applications

Advanced Materials, EarlyView.
Template effect and kinetic control enable crystal‐phase engineering of Ru nanocrystals, granting access to either metastable fcc‐Ru or stable hcp‐Ru with distinct surface structures, thermal stabilities, and catalytic behaviors. Moreover, the hcp‐Ru can further serve as an epitaxial template to direct Pd and Rh nanocrystals into the metastable hcp ...
Jianlong He, Zhiqi Wang, Jiaqi Guan, Younan Xia   +3 more
wiley   +1 more source

Imidazolium-derived ionic liquid as a steel corrosion inhibitor in acidic media: a synergistic study of experiments and DFT calculations. [PDF]

RSC Adv
Alsaedi WH, Alharbi TMD, Alahmadi M, Alsulami IK, Bedair MA, Aoun SB.   +5 more
europepmc   +1 more source

Complementary Employment of Shell DFT-1/2 and HSE06 for Defect State Calculations in InP

Defect calculations for semiconductors demand both large supercells and accurate electronic structures, posing a significant challenge to first-principles methods. Conventional density functional theory (DFT) with local or semi-local exchange-correlation
Qin Xu, Kan-Hao Xue, Shanzhong Xie, Jiangzhen Shi, Zeliang Liu, Hongjing Lai   +5 more
core   +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

DFT Calculations of Structure and IR Spectra of Gd₂@C₈₂ Endofullerenes. [PDF]

Molecules
Nechaev IV, Krisilov AV, Chernov VE, Holyavka MG.   +3 more
europepmc   +1 more source

Investigation of spectroscopic studies and DFT calculations on

, 2019
2,4-Bis(4-methoxyphenyl)-1,3,2,4-dithiadiphosphetane-2,4-disulfide (Lawesson?s reagent: LR) was reacted with 1,2:5,6-di-O-cyclohexylidene-?-D-glucofuranose and 1,2:5,6-di-O-isopropylidene-?-D-glucofuranose in toluene and gave rise to crude dithiophosphonic acids.
Solak, S, Kiraz, A?, Karakus, M
openaire  

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

Fluorine substitution <i>vs.</i> central metal regulation: electronic properties and intrinsic reactivity of Au(iii)- and Ag(iii)-coordinated corroles from comprehensive DFT calculations. [PDF]

RSC Adv
Chen Y, Dong L.
europepmc   +1 more source

Thermodynamic and Kinetic Stability of Anthocyanidin: DFT and TD-DFT Calculation

INTERNATIONAL JOURNAL OF ADVANCED SCIENTIFIC AND TECHNICAL RESEARCH, 2018
Asmaa B. El-Meligy, Ahmed M. El-Nahas, Ahmed H. Mangood, Kumi Yoshida, Nobuaki Koga   +4 more
openaire   +1 more source