Assessing weak hydrogen binding on Ca+ centers: An accurate many-body study with large basis sets
出版年份 2011 全文链接
标题
Assessing weak hydrogen binding on Ca+ centers: An accurate many-body study with large basis sets
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 135, Issue 16, Pages 164105
出版商
AIP Publishing
发表日期
2011-10-29
DOI
10.1063/1.3654002
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。- A quantum defect model for the s, p, d, and f Rydberg series of CaF
- (2011) Jeffrey J. Kay et al. JOURNAL OF CHEMICAL PHYSICS
- Calcium-Decorated Carbyne Networks as Hydrogen Storage Media
- (2011) Pavel B. Sorokin et al. NANO LETTERS
- NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
- (2010) M. Valiev et al. COMPUTER PHYSICS COMMUNICATIONS
- Accuracy of density functional theory methods for weakly bonded systems: The case of dihydrogen binding on metal centers
- (2010) Y. Y. Sun et al. PHYSICAL REVIEW B
- Quantum Monte Carlo calculations of dihydrogen binding energetics on Ca cations: An assessment of errors in density functionals for weakly bonded systems
- (2010) Michal Bajdich et al. PHYSICAL REVIEW B
- Comment on “Inaccuracy of Density Functional Theory Calculations for Dihydrogen Binding Energetics onto Ca Cation Centers”
- (2010) Youhwa Ohk et al. PHYSICAL REVIEW LETTERS
- Ab initio design of Ca-decorated organic frameworks for high capacity molecular hydrogen storage with enhanced binding
- (2009) Y. Y. Sun et al. APPLIED PHYSICS LETTERS
- Excited state calculations using phaseless auxiliary-field quantum Monte Carlo: Potential energy curves of low-lying C2 singlet states
- (2009) Wirawan Purwanto et al. JOURNAL OF CHEMICAL PHYSICS
- MOLCAS 7: The Next Generation
- (2009) Francesco Aquilante et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Resolutions of the Coulomb operator : Part III. Reduced-rank Schrödinger equations
- (2009) Taweetham Limpanuparb et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Pressure-induced diamond toβ-tin transition in bulk silicon: A quantum Monte Carlo study
- (2009) Wirawan Purwanto et al. PHYSICAL REVIEW B
- Ab initiocalculations predicting the existence of an oxidized calcium dihydrogen complex to store molecular hydrogen in densities up to 100 g/L
- (2009) Yong-Hyun Kim et al. PHYSICAL REVIEW B
- Calcium-decorated carbon nanotubes for high-capacity hydrogen storage: First-principles calculations
- (2009) Hoonkyung Lee et al. PHYSICAL REVIEW B
- Inaccuracy of Density Functional Theory Calculations for Dihydrogen Binding Energetics onto Ca Cation Centers
- (2009) Janghwan Cha et al. PHYSICAL REVIEW LETTERS
- Resolutions of the Coulomb operator
- (2008) Sergey A. Varganov et al. JOURNAL OF CHEMICAL PHYSICS
- Eliminating spin contamination in auxiliary-field quantum Monte Carlo: Realistic potential energy curve of F2
- (2008) Wirawan Purwanto et al. JOURNAL OF CHEMICAL PHYSICS
- Separation of long-range and short-range interactions in Rydberg states of diatomic molecules
- (2008) Jeffrey J. Kay et al. JOURNAL OF CHEMICAL PHYSICS
- Spatially inhomogeneous phase in the two-dimensional repulsive Hubbard model
- (2008) Chia-Chen Chang et al. PHYSICAL REVIEW B
Add 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 NowAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started