全部 |
  • 全部
  • 题名
  • 关键词
  • NSTL主题词
  • 摘要
  • 会议名称
  • 论文-出处
  • 论文-作者
  • 论文-机构
  • 论文-DOI
  • 会议-出版者
  • 会议-出版地
  • 会议-主编
  • 会议-主办单位
  • 会议-举办地
  • ISSN
  • EISSN
  • ISBN
  • EISBN
检索 搜索会议录 二次检索 AI检索
外文文献 中文文献
筛选条件:

1. Density functional theory of adsorption of O2 on Mn-Fe (111) surface NSTL国家科技图书文献中心

Shanqisong Huang -  《Third International Conference on Electrical,Electronics,and Information Engineering (EEIE 2024)》 -  International Conference on Electrical,Electronics,and Information Engineering - 2025, - 135121N.1~135121N.6 - 共6页

摘要:The theory of surface oxygen corrosion of Mn |  corrosion theory of Mn-Fe(111) surface. The results show |  doping changes the electron state density distribution | -Fe(111) surface is discussed deeply by studying the |  that Mn atom doping can significantly improve the
关键词: Mn-Fe(111) |  Surface oxidation |  DFT

2. Synthesis,Characterization,and Computational Studies of Organoselenium Compounds for Bioactivity Assessment Against Pancreatic Ductal Adenocarcinoma NSTL国家科技图书文献中心

Bhaskar Banerjee |  Bobby Solanki... -  《2nd Online International Conference on Environment and Energy Materials 2023 (INCEEM-2023),Issue 1》 -  International Conference on Environment and Energy Materials - 2025, - 2400177~9 - 共9页

摘要:,confirming selenium integration.Density functional theory | In the present research article,two small |  organoselenium molecules,2-(phenylselanyl)ethanamine,L H and 2 | -(phenylselanyl)propanamine,L2H,have been synthesized via high |  yield synthetic route and characterized using
关键词: anticancer activity |  density functional theory |  drug-likeness |  molecular docking |  organoselenium compounds

3. Study of Multiphase Interface Interaction Mechanisms During Bioleaching by DFT: A New Perspective NSTL国家科技图书文献中心

Xing-fu Zheng |  Jin-lan Xia... -  《Proceedings of the 63rd Conference of Metallurgists,vol.2》 -  Conference of Metallurgists - 2025, - 1109~1111 - 共3页

摘要:In our work, density functional theory (DFT | ) is used to investigate the multiphase interface |  interactions between metal sulfide minerals and iron/sulfur | -oxidizing microorganisms. The DFT results reveal that |  during the sulfide ore bioleaching process, the
关键词: Multiphase interface interaction |  Metal sulfide mineral |  DFT |  Adsorption configuration |  Electron transport

4. Study of the Magnetic Behaviour of Oleic-Acid Coated Co Ferrite Nanoparticles: A Multiscale Modeling Approach Using High-Performance Computing NSTL国家科技图书文献中心

5. Band Gap Engineering of Nanocones via Mono-Hydrogenation NSTL国家科技图书文献中心

A A El-Barbary |  S.M.Khurmy... -  《2nd Online International Conference on Environment and Energy Materials 2023 (INCEEM-2023),Issue 1》 -  International Conference on Environment and Energy Materials - 2025, - 2400002~6 - 共6页

摘要: density functional theory(DFT).The results show that the | The unique properties of nanocones attract |  increasing attention from a scientific point of view due to |  their wide range of electronic applications.Band gap |  engineering in nanocones is a powerful technique for
关键词: band gap |  BNNCs |  CNCs |  hydrogenation |  SiCNCs

6. Multiple Exciton Generation in MoS2 Nanostructures: A Density Functional Theory Study NSTL国家科技图书文献中心

Nur Hidayati Ain Nat... |  Saifful Kamaluddin M...... -  《Intelligent manufacturing and mechatronics: selected articles from iM3F 2023, 7-8 August, Pekan, Malaysia》 -  Innovative Manufacturing, Mechatronics & Materials Forum - 2024, - 397~405 - 共9页

摘要: using density functional theory (DFT |  time-dependent density functional theory (TD-DFT | Excitonic solar cell which fabricated using |  quantum confined semiconducting material that exhibits |  multiple exciton generation (MEG) is speculated could
关键词: Density functional theory |  Multiple exciton generation |  Nanostructures

7. Theoretical Study of Electronic Properties of Graphene via Density Functional Theory NSTL国家科技图书文献中心

I Ramli |  Sukarti -  《Proceedings of the 9th International Conference on Advanced Material Engineering & Technology : Langkawi, Malaysia, 20-21 December 2021》 -  International Conference on Advanced Material Engineering & Technology - 2024, - 020138-1~020138-4 - 共4页

摘要: calculation was done by density functional theory as | We reported our preliminary results in our |  study of electronic band gap engineering of Graphene |  Quantum Dot by calculate the electronic properties of |  the bulk properties by means graphene. The
关键词: QE |  Theoretical Study |  Density Functional Theory

8. Physisorption Interaction of Nucleobases on ZrGeTe4 Using Density Functional Theory Study for Biomolecule Sensing NSTL国家科技图书文献中心

Mohd Mufeed |  Ankit Sirohi... -  《2024 8th IEEE Electron Devices Technology & Manufacturing Conference: EDTM 2024, Bangalore, India, 3-6 March 2024》 -  IEEE Electron Devices Technology and Manufacturing Conference - 2024, - 1~3 - 共3页

摘要: Functional Theory (DFT). Our analysis involves calculating |  discovered stable 2D material, ZrGeTe4 by using Density |  examining charge density difference (CDD), and band | In this study, we investigate the adsorption |  characteristics of nucleobase molecules, including Adenine
关键词: Band structures |  Adsorption |  Discrete Fourier transforms |  Density functional theory |  Stability analysis |  Sensor systems |  Sensors

9. Time-dependent Density Functional Theory Studies on PolyBIMN, a Functionalised Conducting Polymer NSTL国家科技图书文献中心

Lekshmi Manoj |  Sharanya Rajeev Pill...... -  《Proceedings of the International Conference on Advances in Material Science and Chemistry (ICAMSC - 2023) : Amritapuri, India, 2-4 November 2023》 -  International Conference on Advances in Material Science and Chemistry - 2024, - 020003-1~020003-4 - 共4页

摘要:-dependent Density Func-tional Theory (TDDFT) studies on a |  bandgap were studied, and the the hybrid-GGA functional | Conducting polymers (CPs) have wide |  applications in various devices such as sensors | , supercapacitors, energy storage devices, dye-sensitized solar
关键词: Conducting Polymer |  Density Functional |  Theory Studies

10. Analysis of Viscous Mechanism of Heavy Oil Based on Density Functional Theory (DFT) NSTL国家科技图书文献中心

Yu Tiantian |  Zheng Wangang... -  《Proceedings of the International Field Exploration and Development Conference 2023, Vol. 8,Set1: Jia en Lin, editor》 -  International Field Exploration and Development Conference - 2024, - 870~880 - 共11页

摘要:Density functional theory (DFT) in quantum |  of density functional theory algorithm in quantum |  mechanics is widely used in the calculation of interaction |  energy between molecules due to its high accuracy and |  relatively small amount of calculation, and plays an
关键词: Density functional theory (DFT) |  Viscous mechanism of heavy oil |  Intermolecular force
检索条件Density functional theory
  • 检索词扩展

NSTL主题词

  • NSTL学科导航