Results 201 to 210 of about 655,640 (396)

Interfacial Interaction‐Mediated Regulation of Metal Oxidation States for Enhanced CO2 Reduction

Advanced Functional Materials, EarlyView.
A hybrid strategy is employed to optimize bismuth–oxygen interactions, precisely regulating interfacial bismuth–oxygen bonds during topochemical synthesis. This leads to vanadium oxynitride‐bismuth catalyst exhibiting high Faradaic efficiency and durability for formate production, attributed to enhanced reaction thermodynamics and kinetics.
Zhongyuan Ma, Cheng Lin, Hyug Hee Han, Youn‐Sang Bae, Kug‐Seung Lee, Kan Zhang, Jong Hyeok Park   +6 more
wiley   +1 more source

The Discrete Fourier Transform (DFT) in Behavioural Analysis

, 1994
T. G. Forrest, Robert B. Suter
openalex   +1 more source

Oxidative addition of Pd to C–H, C–C and C–Cl bonds: Importance of relativistic effects in DFT calculations [PDF]

, 2001
Axel Diefenbach, F. Matthias Bickelhaupt
openalex   +1 more source

Active Learning‐Driven Discovery of Sub‐2 Nm High‐Entropy Nanocatalysts for Alkaline Water Splitting

Advanced Functional Materials, EarlyView.
High‐entropy nanoparticles (HENPs) hold great promise for electrocatalysis, yet optimizing their compositions remains challenging. This study employs active learning and Bayesian Optimization to accelerate the discovery of octonary HENPs for hydrogen and oxygen evolution reactions.
Sakthivel Perumal, Da Bean Han, Thandapani Marimuthu, Taewaen Lim, Hyun Woo Kim, Junhyeok Seo   +5 more
wiley   +1 more source

f‐p‐d Gradient Orbital Coupling Induced Spin State Enhancement of Atomic Fe Sites for Efficient and Stable Oxygen Reduction Reaction

Advanced Functional Materials, EarlyView.
The f‐p‐d (Eu─O─Fe) gradient orbital coupling induces electron delocalization and the introduced f‐band of Eu shifts the spin state of the Fe center in FePc from low‐spin to intermediate‐spin. This strategy simultaneously enhances oxygen reduction reaction (ORR) activity, reaction kinetics, and stability, resulting in superior ORR performance and ...
Ruiqi Cheng, Xiaoqian He, Min Jiang, Xichen Shao, Wenqi Tang, Biao Ran, Huanxin Li, Chaopeng Fu   +7 more
wiley   +1 more source

Hydration of methanol in water. A DFT-based molecular dynamics study [PDF]

, 2001
Titus S. van Erp, Evert Jan Meijer
openalex   +1 more source

Search for Chirality in Hydrogenated Magnesium Nanosilicates: A DFT and TD-DFT Investigation

The Journal of Physical Chemistry A
The formation of silicate grains in the interstellar medium (ISM), especially those containing chiral surfaces such as clinopyroxenes, is poorly understood. Moreover, silicate interactions with various forms of hydrogen-proton (H+), neutral H (HI), and molecular hydrogen (H2) are of high importance as hydrogen comprises >90% of the ISM gas budget, and ...
Kamil B. Stelmach, Catherine A. Dukes, Robin T. Garrod   +2 more
openaire   +2 more sources

Self‐Poled Halide Perovskite Ruddlesden‐Popper Ferroelectric‐Photovoltaic Semiconductor Thin Films and Their Energy Harvesting Properties

Advanced Functional Materials, EarlyView.
Low‐dimensional halide perovskite thin films, (BA)2(MA)n‐1PbnBr3n+1 (n = 1, 2), exhibit both semiconducting and ferroelectric properties, enabling mechanical and light energy harvesting. Using Cr/Cr₂O₃ or PCBM as barrier layers ensures reproducible ferroelectricity.
Raja Sekhar Muddam, Shaoyang Wang, Nirmal Prashanth Maria Joseph Raj, Qingping Wang, Philip Wijesinghe, Julia Payne, Matthew S. Dyer, Chris Bowen, Lethy Krishnan Jagadamma   +8 more
wiley   +1 more source

An ab initio and DFT study of (N2)2 dimers

, 1999
O. Couronne, Y. Ellinger
openalex   +2 more sources

CF₂XCF₂X and CF₂XCF₂• Radicals (X = Cl, Br, I): Ab Initio and DFT Studies and Comparison with Experiments [PDF]

, 2001
Hyotcherl Ihee, Jeremy Kua, William A. Goddard, Ahmed H. Zewail   +3 more
openalex   +1 more source