Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT
出版年份 2018 全文链接
标题
Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT
作者
关键词
-
出版物
Scientific Reports
Volume 8, Issue 1, Pages -
出版商
Springer Nature America, Inc
发表日期
2018-09-04
DOI
10.1038/s41598-018-31947-9
参考文献
相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。- The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers
- (2018) A. Pérez-Guardiola et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes
- (2017) Jeng-Da Chai JOURNAL OF CHEMICAL PHYSICS
- Mechanochemistry of One-Dimensional Boron: Structural and Electronic Transitions
- (2017) Mingjie Liu et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Li interactions with the B 40 fullerene and its application in Li-ion batteries: DFT studies
- (2017) Morteza Moradi et al. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
- Dirac Fermions in Borophene
- (2017) Baojie Feng et al. PHYSICAL REVIEW LETTERS
- Self-consistent determination of the fictitious temperature in thermally-assisted-occupation density functional theory
- (2017) Chih-Ying Lin et al. RSC Advances
- Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study
- (2017) Sonai Seenithurai et al. Scientific Reports
- Experimental realization of two-dimensional boron sheets
- (2016) Baojie Feng et al. Nature Chemistry
- Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study
- (2016) Sonai Seenithurai et al. Scientific Reports
- A Practicable Real-Space Measure and Visualization of Static Electron-Correlation Effects
- (2015) Stefan Grimme et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Broad Family of Carbon Nanoallotropes: Classification, Chemistry, and Applications of Fullerenes, Carbon Dots, Nanotubes, Graphene, Nanodiamonds, and Combined Superstructures
- (2015) Vasilios Georgakilas et al. CHEMICAL REVIEWS
- Electronic Properties of Zigzag Graphene Nanoribbons Studied by TAO-DFT
- (2015) Chun-Shian Wu et al. Journal of Chemical Theory and Computation
- Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs
- (2015) A. J. Mannix et al. SCIENCE
- Theory and practice of uncommon molecular electronic configurations
- (2015) Ganna Gryn'ova et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Size, Dimensionality, and Strong Electron Correlation in Nanoscience
- (2014) Louis Brus ACCOUNTS OF CHEMICAL RESEARCH
- Understanding Boron through Size-Selected Clusters: Structure, Chemical Bonding, and Fluxionality
- (2014) Alina P. Sergeeva et al. ACCOUNTS OF CHEMICAL RESEARCH
- Direct observation of Pt-terminating carbyne on graphene
- (2014) Emi Kano et al. CARBON
- Tuning Hydrogen Storage in Lithium-Functionalized BC2N Sheets by Doping with Boron and Carbon
- (2014) Nian-xiang Qiu et al. CHEMPHYSCHEM
- Li-decorated double vacancy graphene for hydrogen storage application: A first principles study
- (2014) S. Seenithurai et al. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
- Communication: Double-hybrid functionals from adiabatic-connection: The QIDH model
- (2014) Éric Brémond et al. JOURNAL OF CHEMICAL PHYSICS
- Thermally-assisted-occupation density functional theory with generalized-gradient approximations
- (2014) Jeng-Da Chai JOURNAL OF CHEMICAL PHYSICS
- Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
- (2014) Yihan Shao et al. MOLECULAR PHYSICS
- Observation of an all-boron fullerene
- (2014) Hua-Jin Zhai et al. Nature Chemistry
- Quantum rules for planar boron nanoclusters
- (2014) Athanasios G. Arvanitidis et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Planar hexagonal B36 as a potential basis for extended single-atom layer boron sheets
- (2014) Zachary A. Piazza et al. Nature Communications
- Hydrogen storage: beyond conventional methods
- (2013) Andrew F. Dalebrook et al. CHEMICAL COMMUNICATIONS
- Review of hydrogen storage techniques for on board vehicle applications
- (2013) D.J. Durbin et al. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
- Entanglement and Polyradical Character of Polycyclic Aromatic Hydrocarbons Predicted by Projected Hartree–Fock Theory
- (2013) Pablo Rivero et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Van der Waals heterostructures
- (2013) A. K. Geim et al. NATURE
- Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional
- (2012) Jeng-Da Chai et al. CHEMICAL PHYSICS LETTERS
- Density functional theory with fractional orbital occupations
- (2012) Jeng-Da Chai JOURNAL OF CHEMICAL PHYSICS
- Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
- (2012) You-Sheng Lin et al. Journal of Chemical Theory and Computation
- More π Electrons Make a Difference: Emergence of Many Radicals on Graphene Nanoribbons Studied by Ab Initio DMRG Theory
- (2012) Wataru Mizukami et al. Journal of Chemical Theory and Computation
- B22– and B23–: All-Boron Analogues of Anthracene and Phenanthrene
- (2012) Alina P. Sergeeva et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Impact of Metal and Anion Substitutions on the Hydrogen Storage Properties of M-BTT Metal–Organic Frameworks
- (2012) Kenji Sumida et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Progress on first-principles-based materials design for hydrogen storage
- (2012) N. Park et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Theoretical realization of cluster-assembled hydrogen storage materials based on terminated carbon atomic chains
- (2011) Chun-Sheng Liu et al. JOURNAL OF CHEMICAL PHYSICS
- Seeking for parameter-free double-hybrid functionals: The PBE0-DH model
- (2011) Eric Brémond et al. JOURNAL OF CHEMICAL PHYSICS
- Materials for Hydrogen Storage: Past, Present, and Future
- (2011) Puru Jena Journal of Physical Chemistry Letters
- One-dimensional boron nanostructures: Prediction, synthesis, characterizations, and applications
- (2010) Jifa Tian et al. Nanoscale
- Long-range corrected double-hybrid density functionals
- (2009) Jeng-Da Chai et al. JOURNAL OF CHEMICAL PHYSICS
- Systematic optimization of long-range corrected hybrid density functionals
- (2008) Jeng-Da Chai et al. JOURNAL OF CHEMICAL PHYSICS
- Functionalization of carbon-based nanostructures with light transition-metal atoms for hydrogen storage
- (2008) E. Durgun et al. PHYSICAL REVIEW B
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchAdd your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload Now