标题
A benchmark for non-covalent interactions in solids
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 137, Issue 5, Pages 054103
出版商
AIP Publishing
发表日期
2012-08-02
DOI
10.1063/1.4738961
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。- Atomic volumes and polarizabilities in density-functional theory
- (2012) Felix O. Kannemann et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- An Assessment of the vdW-TS Method for Extended Systems
- (2012) W. A. Al-Saidi et al. Journal of Chemical Theory and Computation
- Calculation of dispersion energies
- (2012) John F Dobson et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Accurate and Efficient Method for Many-Body van der Waals Interactions
- (2012) Alexandre Tkatchenko et al. PHYSICAL REVIEW LETTERS
- Challenges for Density Functional Theory
- (2011) Aron J. Cohen et al. CHEMICAL REVIEWS
- Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation
- (2011) A. Otero-de-la-Roza et al. COMPUTER PHYSICS COMMUNICATIONS
- Dependence of dispersion coefficients on atomic environment
- (2011) Erin R. Johnson JOURNAL OF CHEMICAL PHYSICS
- Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals
- (2011) Noa Marom et al. Journal of Chemical Theory and Computation
- S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
- (2011) Jan Řezáč et al. Journal of Chemical Theory and Computation
- Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Møller–Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations
- (2011) Lorenzo Maschio et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces
- (2011) Alexandre Tkatchenko et al. MRS BULLETIN
- Van der Waals density functionals applied to solids
- (2011) Jiří Klimeš et al. PHYSICAL REVIEW B
- Accurate van der Waals coefficients from density functional theory
- (2011) J. Tao et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Density functional theory with London dispersion corrections
- (2011) Stefan Grimme Wiley Interdisciplinary Reviews-Computational Molecular Science
- Nonempirical density-functional theory for van der Waals interactions
- (2010) Axel D. Becke et al. CANADIAN JOURNAL OF CHEMISTRY
- Van der Waals density functional calculations of binding in molecular crystals
- (2010) Kristian Berland et al. COMPUTER PHYSICS COMMUNICATIONS
- Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids
- (2010) O. Anatole von Lilienfeld 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
- van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes
- (2010) Felix O. Kannemann et al. Journal of Chemical Theory and Computation
- Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set
- (2010) Lucie Gráfová et al. Journal of Chemical Theory and Computation
- Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds. Sublimation, Vaporization and Fusion Enthalpies From 1880 to 2010
- (2010) William Acree et al. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA
- van der Waals Interactions in Molecular Assemblies from First-Principles Calculations
- (2010) Yan Li et al. JOURNAL OF PHYSICAL CHEMISTRY A
- 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
- Predicting Organic Crystal Lattice Energies with Chemical Accuracy
- (2010) Gregory J. O. Beran et al. Journal of Physical Chemistry Letters
- Higher-accuracy van der Waals density functional
- (2010) Kyuho Lee et al. PHYSICAL REVIEW B
- Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics
- (2009) Felix O. Kannemann et al. Journal of Chemical Theory and Computation
- Dispersion interactions in density-functional theory
- (2009) Erin R. Johnson et al. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
- QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
- (2009) Paolo Giannozzi et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Ab initioCalculation of van der Waals Bonded Molecular Crystals
- (2009) Deyu Lu et al. PHYSICAL REVIEW LETTERS
- Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
- (2009) Guillermo Román-Pérez et al. PHYSICAL REVIEW LETTERS
- Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
- (2009) Alexandre Tkatchenko et al. PHYSICAL REVIEW LETTERS
- A Major Advance in Crystal Structure Prediction
- (2008) Marcus A. Neumann et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- First Principles Computation of Lattice Energies of Organic Solids: The Benzene Crystal
- (2008) Ashley L. Ringer et al. CHEMISTRY-A EUROPEAN JOURNAL
- Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases
- (2008) Vincenzo Barone et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
- (2008) Jeng-Da Chai et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Quasiharmonic elastic constants corrected for deviatoric thermal stresses
- (2008) Pierre Carrier et al. PHYSICAL REVIEW B
- Ab initioinvestigation of intermolecular interactions in solid benzene
- (2008) O. Bludský et al. PHYSICAL REVIEW B
- Predicting Structure of Molecular Crystals from First Principles
- (2008) Rafał Podeszwa et al. PHYSICAL REVIEW LETTERS
- B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals
- (2007) Bartolomeo Civalleri et al. CRYSTENGCOMM
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreAsk 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