Results 231 to 240 of about 527,698 (329)

DFT Studies of CO Adsorption and Activation on Some Transition Metal Surfaces [PDF]

, 2003
Ling Jiang, Gui‐Chang Wang, Naijia Guan, Yang Wu, Cai Zun-Sheng, Yinming Pan, Xuezhuang Zhao, Huang Wei, Yongwang Li, Yuhan Sun, Zhong Bing   +10 more
openalex   +1 more source

Thiol‐Modulation‐Induced Mesoporous Nanosheets with an Alloy/Intermetallic Heterophase for Efficient Electrochemical Ethylene Glycol‐Assisted Water Splitting

Advanced Functional Materials, EarlyView.
Sulfur‐capped mesoporous PtPbBi nanosheets (S‐PtPbBi MNSs) with an alloy/intermetallic compound heterophase and inhomogeneous tensile strain (≈3%) were synthesized by a thiol modification strategy, which exhibited excellent electrocatalytic performance for ethylene glycol oxidation reaction (EGOR).
Fukai Feng, Sumei Han, Chaoqun Ma, Xiao Ma, Gang Lin, Huaifang Zhang, Caihong He, Xinran Jiao, Xiangmin Meng, Wenbin Cao, Chongyi Ling, Lijie Zhu, Jing Xia, Qinbai Yun, Qipeng Lu   +14 more
wiley   +1 more source

The effect of alloying on the H-atom adsorption on the (100) surfaces of Pd-Ag, Pd-Pt, Pd-Au, Pt-Ag, and Pt-Au. A theoretical study

Open Chemistry, 2011
Matczak Piotr, Romanowski Stanisław
doaj   +1 more source

Symmetry Enhanced Unconventional Spin Current Anisotropy in a Collinear Antiferromagnet

Advanced Functional Materials, EarlyView.
Spin‐orbit torques (SOTs) are investigated in epitaxial FeSn, a topological antiferromagnet with kagome lattice symmetry. Combining experimental and theoretical approaches, the study identifies a six‐fold conventional damping‐like spin‐orbit torque (DL SOT), along with the coexistence of both six‐fold and uniaxial unconventional field‐like torque (FL ...
Pankhuri Gupta, Kacho Imtiyaz Ali Khan, Akash Kumar, Pratik Sahu, Rekha Agarwal, Artem Litvinenko, Nidhi Kandwal, Ram Singh Yadav, Birabar Ranjit Kumar Nanda, Johan Åkerman, Pranaba Kishor Muduli   +10 more
wiley   +1 more source

Enhancing Metal‐Support Interactions of Ru Catalysts via Relaxation of Oxygen Vacancies for Hydrogen Production

Advanced Functional Materials, EarlyView.
Designing stable Ru nanoparticle catalyst remains a critical challenge in electrochemical applications. Here, a strategy is presented to stabilize Ru catalysts by leveraging Ce‐doped ZrO2 supports (ZrCeO2‐x), which enhance catalyst durability and activity through electronic metal‐support interactions and stabilized oxygen vacancies.
Mansu Kim, Jonghwan Park, Hyuk Choi, Sohui Kim, Injoon Jang, Hyun You Kim, Namgee Jung, Sung Jong Yoo, Joseph T. Hupp, Dongmok Whang   +9 more
wiley   +1 more source

A Quest for Effective ¹⁹F NMR Spectra Modeling: What Brings a Good Balance Between Accuracy and Computational Cost in Fluorine Chemical Shift Calculations? [PDF]

Int J Mol Sci
Ukhanev SA, Rusakov YY, Rusakova IL.
europepmc   +1 more source

High‐Performance Field‐Effect Transistors and Phototransistors Array Based on Solution‐Processed Quasi‐1D Van der Waals Ta2Pd3S8 Crystals

Advanced Functional Materials, EarlyView.
Herein, the synthesis of Ta₂Pd₃S₈ nanowires is reported via scalable liquid cascade exfoliation and their integration into high‐mobility field‐effect transistors (FETs) and sensitive photodetectors, achieving carrier mobility of up to 27.3 cm2 V⁻¹ s⁻¹ and responsivities of 322.40 A W⁻¹ and 1.85 mA W⁻¹ for single nanowire and network devices ...
Kyung Hwan Choi, Bom Lee, Jinsu Kang, Byung Joo Jeong, Sooheon Cho, Sang Hoon Lee, Dahoon Kim, Yeong Hyeop Kim, Jongwha Chang, Hyung‐Suk Oh, Ji‐Hee Kim, Jae‐Hyun Lee, Hak Ki Yu, Jae‐Young Choi   +13 more
wiley   +1 more source

Quantum Mechanics in Drug Discovery: A Comprehensive Review of Methods, Applications, and Future Directions. [PDF]

Int J Mol Sci
Niazi SK.
europepmc   +1 more source

Beyond standard DFT

EPJ Web of Conferences, 2011
openaire   +3 more sources

Selective Benzene Capture by Metal‐Organic Frameworks

Advanced Functional Materials, EarlyView.
Metal‐organic frameworks (MOFs) hold significant potential for capturing benzene from air emissions and hydrocarbon mixtures in liquid phases. This capability stems from their precisely engineered structures, versatile chemistries, and diverse binding interactions.
Zongsu Han, Ankit Mondal, Jiatong Huo, Yihao Yang, Hong‐Cai Zhou   +4 more
wiley   +1 more source