Analysis of hydrogen bond energies and hydrogen bonded networks in water clusters (H2O)20 and (H2O)25 using the charge-transfer and dispersion terms
出版年份 2014 全文链接
标题
Analysis of hydrogen bond energies and hydrogen bonded networks in water clusters (H2O)20 and (H2O)25 using the charge-transfer and dispersion terms
作者
关键词
-
出版物
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 23, Pages 11310-11317
出版商
Royal Society of Chemistry (RSC)
发表日期
2014-04-19
DOI
10.1039/c4cp01204f
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。- Cooperative Roles of Charge Transfer and Dispersion Terms in Hydrogen-Bonded Networks of (H2O)n, n = 6, 11, and 16
- (2013) Suehiro Iwata et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Low-lying energy isomers and global minima of aqueous nanoclusters: Structures and spectroscopic features of the pentagonal dodecahedron (H2O)20and (H3O)+(H2O)20
- (2012) Sotiris S. Xantheas CANADIAN JOURNAL OF CHEMICAL ENGINEERING
- An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level
- (2012) R. Julian Azar et al. JOURNAL OF CHEMICAL PHYSICS
- Facilitating Minima Search for Large Water Clusters at the MP2 Level via Molecular Tailoring
- (2012) Jonathan P. Furtado et al. Journal of Physical Chemistry Letters
- Energy analysis of weak electron-donor–acceptor complexes and water clusters with the perturbation theory based on the locally projected molecular orbitals: charge-transfer and dispersion terms
- (2012) Suehiro Iwata PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Dispersion energy evaluated by using locally projected occupied and excited molecular orbitals for molecular interaction
- (2011) Suehiro Iwata JOURNAL OF CHEMICAL PHYSICS
- Monte Carlo Temperature Basin Paving with Effective Fragment Potential: An Efficient and Fast Method for Finding Low-Energy Structures of Water Clusters (H2O)20and (H2O)25
- (2011) Sudhanshu Shanker et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Hydrogen-Bond Networks in Water Clusters (H2O)20: An Exhaustive Quantum-Chemical Analysis
- (2010) Andrei M. Tokmachev et al. CHEMPHYSCHEM
- Assessment of the performance of common density functional methods for describing the interaction energies of (H2O)6 clusters
- (2010) F.-F. Wang et al. JOURNAL OF CHEMICAL PHYSICS
- Absolutely Local Occupied and Excited Molecular Orbitals in the Third-Order Single Excitation Perturbation Theory for Molecular Interaction†
- (2010) Suehiro Iwata JOURNAL OF PHYSICAL CHEMISTRY A
- Low-Energy Networks of the T-Cage (H2O)24Cluster and Their Use in Constructing Periodic Unit Cells of the Structure I (sI) Hydrate Lattice
- (2009) Soohaeng Yoo et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals
- (2008) Rustam Z. Khaliullin et al. JOURNAL OF CHEMICAL PHYSICS
- Enabling ab initio Hessian and frequency calculations of large molecules
- (2008) Anuja P. Rahalkar et al. JOURNAL OF CHEMICAL PHYSICS
- Absolutely Local Excited Orbitals in the Higher Order Perturbation Expansion for the Molecular Interaction†
- (2008) Suehiro Iwata JOURNAL OF PHYSICAL CHEMISTRY B
Become a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get StartedAsk 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