Assessment of ten DFT methods in predicting structures of sheet silicates: Importance of dispersion corrections
出版年份 2012 全文链接
标题
Assessment of ten DFT methods in predicting structures of sheet silicates: Importance of dispersion corrections
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 137, Issue 11, Pages 114105
出版商
AIP Publishing
发表日期
2012-09-19
DOI
10.1063/1.4752196
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。- Ab-initio electronic structure, optical, dielectric and bonding properties of lizardite-1T
- (2011) F.M. Hossain et al. COMPUTATIONAL MATERIALS SCIENCE
- Rational ab initio modeling for low energy hydrogen-bonded phyllosilicate polytypes
- (2011) Patrick H.J. Mercier et al. EUROPEAN JOURNAL OF MINERALOGY
- Density Functional Theory Study of Pyrophyllite and M-Montmorillonites (M = Li, Na, K, Mg, and Ca): Role of Dispersion Interactions
- (2011) Vamsee K. Voora et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Van der Waals density functionals applied to solids
- (2011) Jiří Klimeš et al. PHYSICAL REVIEW B
- Density functional theory with London dispersion corrections
- (2011) Stefan Grimme Wiley Interdisciplinary Reviews-Computational Molecular Science
- Kaolin polytypes revisited ab initio at 10 GPa
- (2010) P. H. J. Mercier et al. AMERICAN MINERALOGIST
- Performance of 12 DFT functionals in the study of crystal systems: Al2SiO5 orthosilicates and Al hydroxides as a case study
- (2010) Raffaella Demichelis et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- 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
- van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes
- (2010) Felix O. Kannemann et al. Journal of Chemical Theory and Computation
- Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions
- (2010) Kanchana S. Thanthiriwatte et al. Journal of Chemical Theory and Computation
- 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
- Higher-accuracy van der Waals density functional
- (2010) Kyuho Lee et al. PHYSICAL REVIEW B
- The combined inelastic neutron scattering and solid state DFT study of hydrogen atoms dynamics in a highly ordered kaolinite
- (2010) Ľubomír Smrčok et al. PHYSICS AND CHEMISTRY OF MINERALS
- Density functional method including weak interactions: Dispersion coefficients based on the local response approximation
- (2009) Takeshi Sato et al. JOURNAL OF CHEMICAL PHYSICS
- Role of dispersive interactions in layered materials: a periodic B3LYP and B3LYP-D* study of Mg(OH)2, Ca(OH)2 and kaolinite
- (2009) Piero Ugliengo et al. JOURNAL OF MATERIALS CHEMISTRY
- Crystal structure and hydroxyl group vibrational frequencies of phyllosilicates by DFT methods
- (2009) Joaquín Ortega-Castro et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- What Is the Structure of Kaolinite? Reconciling Theory and Experiment
- (2009) Claire E. White et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Dispersion interactions in density-functional theory
- (2009) Erin R. Johnson et al. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
- Chemical accuracy for the van der Waals density functional
- (2009) Jiří Klimeš et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Multicenter-type corrections to standard DFT exchange and correlation functionals
- (2009) Ivano Tavernelli 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
- Accurate treatment of van der Waals interactions using standard density functional theory methods with effective core-type potentials: Application to carbon-containing dimers
- (2008) Gino A. DiLabio CHEMICAL PHYSICS LETTERS
- DFT calculation of crystallographic properties of dioctahedral 2:1 phyllosilicates
- (2008) J. Ortega-Castro et al. CLAY MINERALS
- The AM05 density functional applied to solids
- (2008) Ann E. Mattsson et al. JOURNAL OF CHEMICAL PHYSICS
- A Prototype for Graphene Material Simulation: Structures and Interaction Potentials of Coronene Dimers
- (2008) Yan Zhao et al. Journal of Physical Chemistry C
- Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
- (2008) John P. Perdew et al. PHYSICAL REVIEW LETTERS
- Water on the hydroxylated (001) surface of kaolinite: From monomer adsorption to a flat 2D wetting layer
- (2008) Xiao Liang Hu et al. SURFACE SCIENCE
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 MoreCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now