Communication: Charge-population based dispersion interactions for molecules and materials
出版年份 2016 全文链接
标题
Communication: Charge-population based dispersion interactions for molecules and materials
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 144, Issue 15, Pages 151101
出版商
AIP Publishing
发表日期
2016-04-20
DOI
10.1063/1.4947214
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。- Communication: Charge-population based dispersion interactions for molecules and materials
- (2016) Martin Stöhr et al. JOURNAL OF CHEMICAL PHYSICS
- Dynamics of Spatially Confined Bisphenol A Trimers in a Unimolecular Network on Ag(111)
- (2016) Julian A. Lloyd et al. NANO LETTERS
- Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions
- (2016) Martin A. Blood-Forsythe et al. Chemical Science
- A fast charge-Dependent atom-pairwise dispersion correction for DFTB3
- (2015) Riccardo Petraglia et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces
- (2015) Angelos Michaelides et al. JOURNAL OF CHEMICAL PHYSICS
- Many-body dispersion effects in the binding of adsorbates on metal surfaces
- (2015) Reinhard J. Maurer et al. JOURNAL OF CHEMICAL PHYSICS
- van der Waals forces in density functional theory: a review of the vdW-DF method
- (2015) Kristian Berland et al. REPORTS ON PROGRESS IN PHYSICS
- Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion
- (2014) Tristan Bereau et al. JOURNAL OF CHEMICAL PHYSICS
- Long-range correlation energy calculated from coupled atomic response functions
- (2014) Alberto Ambrosetti et al. JOURNAL OF CHEMICAL PHYSICS
- Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems
- (2014) Alberto Ambrosetti et al. Journal of Physical Chemistry Letters
- Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB)
- (2014) Jan Gerit Brandenburg et al. Journal of Physical Chemistry Letters
- Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal
- (2014) Anthony M. Reilly et al. PHYSICAL REVIEW LETTERS
- Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals
- (2013) Anthony M. Reilly et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes
- (2013) Tobias Risthaus et al. Journal of Chemical Theory and Computation
- Seamless and Accurate Modeling of Organic Molecular Materials
- (2013) Anthony M. Reilly et al. Journal of Physical Chemistry Letters
- Quantification of finite-temperature effects on adsorption geometries ofπ-conjugated molecules: Azobenzene/Ag(111)
- (2013) G. Mercurio et al. PHYSICAL REVIEW B
- Van der Waals interactions in solids using the exchange-hole dipole moment model
- (2012) A. Otero-de-la-Roza et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate and Efficient Method for Many-Body van der Waals Interactions
- (2012) Alexandre Tkatchenko et al. PHYSICAL REVIEW LETTERS
- S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
- (2011) Jan Řezáč et al. Journal of Chemical Theory and Computation
- Van der Waals density functionals applied to solids
- (2011) Jiří Klimeš et al. PHYSICAL REVIEW B
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Density-functional tight-binding for beginners
- (2009) Pekka Koskinen et al. COMPUTATIONAL MATERIALS SCIENCE
- Ab initio molecular simulations with numeric atom-centered orbitals
- (2009) Volker Blum et al. COMPUTER PHYSICS COMMUNICATIONS
- Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: Application to polycyclic aromatic hydrocarbon clusters
- (2009) Mathias Rapacioli et al. JOURNAL OF CHEMICAL PHYSICS
- Nanoscale van der Waals interactions
- (2009) Milton W. Cole et al. MOLECULAR SIMULATION
- Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions
- (2009) Erik R. McNellis et al. PHYSICAL REVIEW B
- Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
- (2009) Alexandre Tkatchenko et al. PHYSICAL REVIEW LETTERS
- Van der Waals Interactions in DFT Made Easy by Wannier Functions
- (2008) Pier Luigi Silvestrelli PHYSICAL REVIEW LETTERS
Create your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create 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