Results 71 to 80 of about 305,085 (308)
Electronic Properties of Triangle-Shaped Graphene Nanoflakes from TAO-DFT
, 2019 Reliable prediction of the properties of nanosystems with radical nature has been tremendously challenging for common computational approaches. Aiming to overcome this, we employ thermally-assisted-occupation density functional theory (TAO-DFT) to ...
Qing Deng (32843) +1 more
core +1 more source
Structure determination of Au on Pt(111) surface:LEED, STM and DFT Study [PDF]
, 2015 Low-energy electron diffraction (LEED), scanning tunneling microscopy (STM) and density functional theory (DFT) calculations have been used to investigate the atomic and electronic structure of gold deposited (between 0.8 and 1.0 monolayer) on the Pt(111)
Paweł Jóźwik +9 more
core +1 more source
DFT Studies of Rotational Conformers of 4-Azido-N-Phenylmalemide [PDF]
, 2023 DFT calculations were performed to study the rotational conformers of 4-Azido-N-Phenylmalemide using B3LYP with 7 basis sets, 6-31G(d,p), 6-31+G(d,p), 6-31++G(d,p), 6-311G(d,p), 6-311+G(d,p), 6-311++G(d,p), and 6-311++G(df,pd).
Lichang, Wang, Sathya, Perera
core +1 more source
Cumhuriyet Science JournalChalcone derivatives are frequently utilized as a versatile scaffold in molecular design studies due to their broad-spectrum activities. Structural modification studies applied to increase their biological activities to a remarkable level reveal the ...
Sümeyya Serin
doaj +1 more source
Omnipolar Magnetic Field Detection by Superlattice‐Based Hall Sensor
Advanced Functional Materials, EarlyView.Magnetic‐field‐induced electronic switching is demonstrated in unit‐cell‐engineered La0.7Sr0.3MnO3–BiFeO3 superlattices. Distinct substrate terminations modify magnetic and transport properties. Hall resistance measurements show omnipolar, hysteretic anomalous Hall switching above the Curie temperature, arising from Fe─Mn interfacial exchange, enabling
Mark Huijben +6 more
wiley +1 more source
, 2023 Nanoporous materials such as metal–organic frameworks (MOFs) have been extensively studied for their potential for adsorption and separation applications. In this respect, grand canonical Monte Carlo (GCMC) simulations have become a well-established tool
Ruben Goeminne +7 more
core +1 more source
A General Pythonic Framework for DFT-in-DFT and WF-in-DFT Embedding
High-level quantum mechanical (QM) simulations provide accurate electronic information of chemical systems but scale unfavourably with system size, making calculations of applied systems challenging. Hierarchical quantum mechanics in quantum mechanics embedding (QM/QM) addresses this issue by localising the highly accurate electronic structure methods ...
Gabriel Bramley +4 more
openaire +1 more source
X‐Functionality–Driven Photocatalytic Hydrogen Evolution in 2D 4‐X‐PEA2SnI4 Perovskites
Advanced Functional Materials, EarlyView.We report a water‐based synthesis of 2D 4‐X‐PEA2SnI4 perovskite microcrystals with prominent photocatalytic (PC) activity for H2 production. The synergy between organic functionalization and HI‐derived iodide scavenges holes suppress octahedral distortion, and favor electron accumulation, enabling a PC H2 evolution ∼20 µmol·g−1 and long‐term stability ...
Taeyeon Kim +21 more
wiley +1 more source
, 2017 In recent years, the popularity of density functional theory with periodic boundary conditions (DFT) has surged for the design and optimization of functional materials.
Ye Xu (29869) +8 more
core +1 more source
Advanced Functional Materials, EarlyView.A giant magnetic coercivity and a vertical shift of hysteresis loops are demonstrated in Sr3YCo4O10+δ epitaxial films. The hard magnetic behavior originates from ferromagnetic spin bags stabilized within a long‐range ordered oxygen‐vacancy structure.
Yanbin Chen +12 more
wiley +1 more source