Results 131 to 140 of about 199,150 (290)

DFT Quantum-Chemical Modeling Molecular Structures of Cobalt Macrocyclic Complexes with Porphyrazine or Its Benzo-Derivatives and Two Oxygen Acido Ligands. [PDF]

Int J Mol Sci, 2020
Mikhailov OV, Chachkov DV.
europepmc   +1 more source

Suppression of Photo‐Mediated Traps in Integrated Organic Photovoltaic–Photodetector Devices via N‐Type Self‐Assembly‐Driven Interfacial Engineering

Advanced Functional Materials, EarlyView.
Conventional unstable electron transport layers (ETLs) limit self‐powered organic sensors. This work resolves this by developing a n‐type self‐assembled monolayer (SAM), “3‐PAPh”. This SAM forms a chemically stable and structurally ordered interface that fundamentally suppresses defect formation.
Ohhyun Kwon, Jae Hoon Son, Tae Hyuk Kim, Gyeong Min Lee, Seunghyun Oh, Gayoung Ham, Min Jong Lee, Sang Heon Lee, Seon Joong Kim, Hyojung Cha, Han Young Woo, Jae Won Shim   +11 more
wiley   +1 more source

Zeolite Heulandite Modified with N,N′-bis(3-Triethoxysilylpropyl)thiourea—Adsorption of Ni(II) and Cu(II) Ions: A Quantum Chemical Insight into the Mechanism

Molecules
A new sorption material (GS) was obtained by the modification of heulandite zeolite (G) with N,N′-bis-(3-triethoxysilylpropyl)thiocarbamide (S). The composition, structure, and surface morphology of the GS material were confirmed using elemental analysis,
Elena G. Filatova, Arailym M. Nalibayeva, Oksana V. Lebedeva, Sergey A. Beznosyuk, Andrey V. Ryabykh, Elizaveta N. Oborina, Yerlan N. Abdikalykov, Mirgul Zh. Turmukhanova, Igor B. Rozentsveig, Sergey N. Adamovich   +9 more
doaj   +1 more source

Azafluorene derivatives as inhibitors of SARS CoV-2 RdRp: Synthesis, physicochemical, quantum chemical, modeling and molecular docking analysis. [PDF]

J Mol Struct, 2020
Venkateshan M, Muthu M, Suresh J, Ranjith Kumar R.   +3 more
europepmc   +1 more source

Heteroatom‐Engineering Promoted Co9S8 Bi‐functional Electrocatalyst for Hydrazine‐Assisted Hydrogen Production at Industrial Current Density

Advanced Functional Materials, EarlyView.
Fe and P co‐doped Co9S8 nanocorals (Fe, P‐Co9S8) are successfully synthesized by a heteroatom engineering strategy, which exhibit outstanding bifunctional electrocatalytic performance for both the hydrogen evolution reaction (HER) and hydrazine oxidation reaction (HzOR).
Yuying Meng, Chunyan Xiang, Wenbiao Zhang, Dahai Zeng, Bing Du, Bao Zhong, Yue Jiang, Damien Voiry, Qingsheng Gao   +8 more
wiley   +1 more source

Universal Electronic‐Structure Relationship Governing Intrinsic Magnetic Properties in Permanent Magnets

Advanced Functional Materials, EarlyView.
Permanent magnets derive their extraordinary strength from deep, universal electronic‐structure principles that control magnetization, anisotropy, and intrinsic performance. This work uncovers those governing rules, examines modern modeling and AI‐driven discovery methods, identifies critical bottlenecks, and reveals electronic fingerprints shared ...
Prashant Singh
wiley   +1 more source

Magnetic Force Microscopy Signatures of Higher‐Order Skyrmions and Antiskyrmions

Advanced Functional Materials, EarlyView.
Magnetic force microscopy operated under vacuum conditions enables the qualitative identification of higher‐order skyrmions and antiskyrmions in Co/Ni multilayers at room temperature. Distinct stray‐field contrast signatures arise from vertical Bloch lines and complex domain‐wall configurations.
Sabri Koraltan, Joe Sunny, Tamer Karaman, Reshma Peremadathil‐Pradeep, Emily Darwin, Felix Büttner, Dieter Suess, Hans Josef Hug, Manfred Albrecht   +8 more
wiley   +1 more source

Nobel Lecture: Quantum chemical models [PDF]

Reviews of Modern Physics, 1999
openaire   +1 more source

Stacking‐Engineered Magnonic Topology and Transport in Honeycomb Homobilayers

Advanced Functional Materials, EarlyView.
ABSTRACT Topological magnons have emerged as a promising platform for dissipationless bosonic transport. However, a straightforward and effective strategy to engineer such topological states in real materials has yet to be fully realized. Here, a general scheme for controlling magnonic topological states via stacking engineering in van der Waals ...
Xiaoran Feng, Yingxi Bai, Bo Yuan, Ying Dai, Baibiao Huang, Chengwang Niu, Xiaotian Wang   +6 more
wiley   +1 more source

Quantum Chemical Cluster Modeling of Enzymatic Reactions

, 2010
The Quantum chemical cluster approach has been shown to be quite powerful and efficient in the modeling of enzyme active sites and reaction mechanisms. In this thesis, the reaction mechanisms of several enzymes have been investigated using the hybrid density functional B3LYP.
openaire   +2 more sources