Results 111 to 120 of about 527,698 (329)

CO adsorption on Cu(111) and Cu(001) surfaces: improving site preference in DFT calculations

, 2004
CO adsorption on Cu(111) and Cu(001) surfaces has been studied within ab-initio density functional theory (DFT). The structural, vibrational and thermodynamic properties of the adsorbate-substrate complex have been calculated.
Andersson, Blöchl, Brodén, Dudarev, Eve, Fauster, Favot, Feibelman, Gajdoš, Gartland, Ge, Ge, Graham, Graham, Haas, Hammer, Heskett, Hirschmugl, Hollins, Jürgen Hafner, Kessler, Kirstein, Kresse, Kresse, Kresse, Köhler, Lewis, Liechtenstein, Lopez, Marek Gajdoš, Mason, McConville, Michaelson, Moler, Newns, Nørskov, Pacchioni, Perdew, Perdew, Perdew, Perdew, Philipsen, Raval, Ryberg, Tracy, van Daelen, Vollmer   +46 more
core   +1 more source

Dynamic Networks via Polymerizable Deep Eutectic Monomers for Uniform Li+ Transport at Interfaces in Lithium Metal Batteries

Advanced Functional Materials, EarlyView.
The PDEM‐based SIGPE provides a dynamic nanophase from Li+‐bridged molecular self‐association, enhancing electrochemical stability and facilitating uniform Li+ ion flux at the interface. This unique solvation structure results in a hetero species‐driven inorganic‐rich SEI and long‐term cycle stability, suggesting that a PFAS‐free Li+‐containing monomer
Susung Yun, Seonho Kim, Puji Lestari Handayani, Sungyeb Jung, Jae Hyun Park, U Hyeok Choi   +5 more
wiley   +1 more source

Warming Up Density Functional Theory

, 2017
Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences.
A Kietzmann, A Pribram-Jones, A Theophilou, A Tkatchenko, B Holst, B Wilson, C Toher, CJ Umrigar, D Ceperley, D Langreth, E Gross, EKU Gross, F Furche, F Furche, JPS Kurth, JW Dufty, KRLA Curtiss, L Schimka, M Faassen van, MD Knudson, MD Knudson, N Lima, S Ichimaru, WTD Frydel   +23 more
core   +1 more source

Ab Initio Study on 3D Anisotropic Ferroelectric Switching Mechanism and Coercive Field in HfO2 and ZrO2

Advanced Functional Materials, EarlyView.
This study uncovers a new switching mechanism in HfO2 and ZrO2, where the absence of a non‐polar layer along the a‐direction induces interaction between polar layers. Consequently, the switching barriers for growth are lower than those for nucleation in this direction, leading to a size‐dependent coercive field that matches experimental observations ...
Kun Hee Ye, Taeyoung Jeong, Seungjae Yoon, Dohyun Kim, Yunjae Kim, Cheol Seong Hwang, Jung‐Hae Choi   +6 more
wiley   +1 more source

z-transform DFT filters and FFT's [PDF]

, 1978
G. Bruun
openalex   +1 more source

Quantum Emitters in Hexagonal Boron Nitride: Principles, Engineering and Applications

Advanced Functional Materials, EarlyView.
Quantum emitters in hexagonal boron nitride have emerged as a promising candidate for quantum information science. This review examines the fundamentals of these quantum emitters, including their level structures, defect engineering, and their possible chemical structures.
Thi Ngoc Anh Mai, Md Shakhawath Hossain, Nhat Minh Nguyen, Yongliang Chen, Chaohao Chen, Xiaoxue Xu, Quang Thang Trinh, Toan Dinh, Toan Trong Tran   +8 more
wiley   +1 more source

7,7\'-Bis[(aza-18-crown-6)carbonyl]thioindigo: Synthesis, Experimental, Theoretical Characterization and Biological Activities

Medicine Science, 2013
This work presents the characterization of 7,7\'-Bis[(aza-18-crown-6)carbonyl]thioindigo (I) by quantum chemical calculations and spectral techniques. The molecular geometry, frontier molecular orbitals (FMO), molecular electrostatic potentials (MEP) and
Metin Koparir
doaj   +1 more source

Construction of integration formulas for initial value problems, P. J. Van der Houwen, North‐Holland Publishing Company, Amsterdam, 1976, No. of pages: 276, Price Dft. 85.00, $33.95 [PDF]

, 1978
W. L. Wood
openalex   +1 more source

Which Chromium–Sulfur Compounds Exist as 2D Material?

Advanced Functional Materials, EarlyView.
2D chromium sulfides synthesized using molecular beam epitaxy on graphene. Structural characterization reveals two novel 2D materials, Cr2S3‐2D, which lacks a direct bulk counterpart, and Cr223S${\rm Cr}_{2\frac{2}{3}}{\rm S}$4‐2D, a minimum thickness version of Cr5S6. However, attempts to synthesize CrS2 are unsuccessful. Both new 2D phases are stable
Affan Safeer, Mahdi Ghorbani‐Asl, Wouter Jolie, Arkady V. Krasheninnikov, Thomas Michely, Jeison Fischer   +5 more
wiley   +1 more source

Single Pair of Weyl Points Evolve From Spin Group‐Protected Nodal Line in Half‐Metallic Ferromagnet V3S4

Advanced Functional Materials, EarlyView.
A spin group (SG)‐based mechanism is proposed to realize a single pair of Weyl points. PT‐symmetric nodal lines (NLs) persist under T‐breaking, protected by the combination of SG and P symmetry. When considering spin‐orbit coupling, the SG‐protected NL will split into Weyl points, which will also induce anomalous transport phenomena arising from ...
Shifeng Qian, Yao Zhang, Xiaowei Sheng, Xiuxian Yang, Gang Zhang, Junfeng Gao, Xiaotian Wang   +6 more
wiley   +1 more source