标题
Density Functional Theory and Hydrogen Bonds: Are We There Yet?
作者
关键词
-
出版物
CHEMPHYSCHEM
Volume 16, Issue 5, Pages 978-985
出版商
Wiley
发表日期
2015-02-17
DOI
10.1002/cphc.201402786
参考文献
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- (2013) A. Daniel Boese Journal of Chemical Theory and Computation
- Comparison of the performance of exact-exchange-based density functional methods
- (2012) Fenglai Liu et al. JOURNAL OF CHEMICAL PHYSICS
- Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient
- (2012) Roberto Peverati et al. Journal of Chemical Theory and Computation
- A Density Functional with Spherical Atom Dispersion Terms
- (2012) Amy Austin et al. Journal of Chemical Theory and Computation
- Seminumerical calculation of the Hartree-Fock exchange matrix: Application to two-component procedures and efficient evaluation of local hybrid density functionals
- (2012) Philipp Plessow et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics
- (2012) Roberto Peverati et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
- (2012) Roberto Peverati et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Q-Chem: an engine for innovation
- (2012) Anna I. Krylov et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry
- (2011) Roberto Peverati et al. JOURNAL OF CHEMICAL PHYSICS
- Effect of the damping function in dispersion corrected density functional theory
- (2011) Stefan Grimme et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance
- (2011) Roberto Peverati et al. Journal of Physical Chemistry Letters
- M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
- (2011) Roberto Peverati et al. Journal of Physical Chemistry Letters
- Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
- (2011) Roberto Peverati et al. Journal of Physical Chemistry Letters
- DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections
- (2011) Sebastian Kozuch et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Basis set consistent revision of the S22 test set of noncovalent interaction energies
- (2010) Tait Takatani et al. JOURNAL OF CHEMICAL PHYSICS
- Implementation and assessment of a simple nonlocal van der Waals density functional
- (2010) Oleg A. Vydrov et al. JOURNAL OF CHEMICAL PHYSICS
- Nonlocal van der Waals density functional: The simpler the better
- (2010) Oleg A. Vydrov et al. JOURNAL OF CHEMICAL PHYSICS
- Property-optimized Gaussian basis sets for molecular response calculations
- (2010) Dmitrij Rappoport 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
- Higher-accuracy van der Waals density functional
- (2010) Kyuho Lee et al. PHYSICAL REVIEW B
- A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
- (2009) Mary A. Rohrdanz et al. JOURNAL OF CHEMICAL PHYSICS
- Nonlocal van der Waals Density Functional Made Simple
- (2009) Oleg A. Vydrov et al. PHYSICAL REVIEW LETTERS
- Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange
- (2008) Frank Neese et al. CHEMICAL PHYSICS
- Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory
- (2008) Mary A. Rohrdanz et al. JOURNAL OF CHEMICAL PHYSICS
- Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound
- (2008) Yan Zhao et al. JOURNAL OF CHEMICAL PHYSICS
- Systematic optimization of long-range corrected hybrid density functionals
- (2008) Jeng-Da Chai et al. JOURNAL OF CHEMICAL PHYSICS
- Assessment of a Middle-Range Hybrid Functional
- (2008) Thomas M. Henderson et al. Journal of Chemical Theory and Computation
- Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
- (2008) Yan Zhao et al. Journal of Chemical Theory and Computation
- Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
- (2008) Jeng-Da Chai et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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