Implementation of empirical dispersion corrections to density functional theory for periodic systems
出版年份 2012 全文链接
标题
Implementation of empirical dispersion corrections to density functional theory for periodic systems
作者
关键词
-
出版物
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 33, Issue 25, Pages 2023-2031
出版商
Wiley
发表日期
2012-06-08
DOI
10.1002/jcc.23037
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。- Theoretical study of weak chemical interactions in solid formamide
- (2011) Werner Reckien et al. CHEMICAL PHYSICS LETTERS
- System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces
- (2011) Stephan Ehrlich et al. CHEMPHYSCHEM
- Effect of the damping function in dispersion corrected density functional theory
- (2011) Stefan Grimme et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Adsorption of Benzene on Noble Metal Surfaces Studied by Density Functional Theory with Van der Waals Correction
- (2011) Kenji Toyoda et al. JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY
- Interaction Between Gold Atoms and Thio-Aryl Ligands on the Au(111) Surface
- (2011) Sergio Tosoni et al. Journal of Physical Chemistry C
- Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces
- (2011) Alexandre Tkatchenko et al. MRS BULLETIN
- Theoretical study of the adsorption and dissociation of azobenzene on the rutile TiO2(110) surface
- (2010) J.P. Prates Ramalho et al. CHEMICAL PHYSICS LETTERS
- Nonlocal van der Waals density functional: The simpler the better
- (2010) Oleg A. Vydrov et al. JOURNAL OF CHEMICAL PHYSICS
- Adsorption of small aromatic molecules on the (111) surfaces of noble metals: A density functional theory study with semiempirical corrections for dispersion effects
- (2010) Katrin Tonigold et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections
- (2010) Tomáš Bučko et al. JOURNAL OF PHYSICAL CHEMISTRY A
- The Relevance of Dispersion Interactions for the Stability of Oxide Phases
- (2010) José C. Conesa Journal of Physical Chemistry C
- Biomaterial−Biomolecule Interaction: DFT-D Study of Glycine Adsorption on Cr2O3
- (2010) P-A. Garrain et al. Journal of Physical Chemistry C
- Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms
- (2010) C. M. Zicovich-Wilson et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term
- (2010) Bartolomeo Civalleri et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Accurate quantum chemical energies for the interaction of hydrocarbons with oxide surfaces: CH4/MgO(001)
- (2010) Sergio Tosoni et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- An ab initio insight into the Cu(111)-mediated Ullmann reaction
- (2010) Manh-Thuong Nguyen et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Theoretical Investigation of Formamide Adsorption on Ag(111) Surfaces
- (2009) Werner Reckien et al. Journal of Physical Chemistry C
- DFT Study of the Hydrogen Spillover Mechanism on Pt-Doped Graphite
- (2009) George M. Psofogiannakis et al. Journal of Physical Chemistry C
- Binding Energy of Adsorbates on a Noble-Metal Surface: Exchange and Correlation Effects
- (2009) Michael Rohlfing et al. PHYSICAL REVIEW LETTERS
- Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory
- (2008) Torsten Kerber et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory
- (2008) Judith Harl et al. PHYSICAL REVIEW B
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreFind the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
Search