标题
A fast charge-Dependent atom-pairwise dispersion correction for DFTB3
作者
关键词
-
出版物
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 115, Issue 18, Pages 1265-1272
出版商
Wiley
发表日期
2015-02-27
DOI
10.1002/qua.24887
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。- How important is self-consistency for the dDsC density dependent dispersion correction?
- (2014) Éric Brémond et al. JOURNAL OF CHEMICAL PHYSICS
- Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications
- (2014) Michael Gaus et al. Journal of Chemical Theory and Computation
- Molecular Simulation of Water and Hydration Effects in Different Environments: Challenges and Developments for DFTB Based Models
- (2014) Puja Goyal et al. JOURNAL OF PHYSICAL CHEMISTRY B
- 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
- A Caveat on SCC-DFTB and Noncovalent Interactions Involving Sulfur Atoms
- (2013) Riccardo Petraglia et al. Journal of Chemical Theory and Computation
- Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM Approach
- (2013) Vincenzo Barone et al. Journal of Chemical Theory and Computation
- π-Depletion as a criterion to predict π-stacking ability
- (2012) Jérôme F. Gonthier et al. CHEMICAL COMMUNICATIONS
- Quantification of “fuzzy” chemical concepts: a computational perspective
- (2012) Jérôme F. Gonthier et al. CHEMICAL SOCIETY REVIEWS
- Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
- (2012) Jiří Klimeš 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
- Exploring the Limits of Density Functional Approximations for Interaction Energies of Molecular Precursors to Organic Electronics
- (2012) Stephan N. Steinmann et al. Journal of Chemical Theory and Computation
- Parametrization and Benchmark of DFTB3 for Organic Molecules
- (2012) Michael Gaus et al. Journal of Chemical Theory and Computation
- A ratiometric fluorescence sensor for caffeine
- (2012) Nicolas Luisier et al. ORGANIC & BIOMOLECULAR CHEMISTRY
- Fluorescence sensing of caffeine in water with polysulfonated pyrenes
- (2011) Sébastien Rochat et al. CHEMICAL COMMUNICATIONS
- System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces
- (2011) Stephan Ehrlich et al. CHEMPHYSCHEM
- A Density Dependent Dispersion Correction
- (2011) Stephan N. Steinmann et al. CHIMIA
- A generalized-gradient approximation exchange hole model for dispersion coefficients
- (2011) Stephan N. Steinmann et al. JOURNAL OF CHEMICAL PHYSICS
- Comprehensive Benchmarking of a Density-Dependent Dispersion Correction
- (2011) Stephan N. Steinmann et al. Journal of Chemical Theory and Computation
- DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)
- (2011) Michael Gaus et al. Journal of Chemical Theory and Computation
- Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods
- (2011) Jan Řezáč 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
- Application of the SCC-DFTB Method to Neutral and Protonated Water Clusters and Bulk Water
- (2011) Puja Goyal et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Density functional theory with London dispersion corrections
- (2011) Stefan Grimme Wiley Interdisciplinary Reviews-Computational Molecular Science
- 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
- A System-Dependent Density-Based Dispersion Correction
- (2010) Stephan N. Steinmann et al. Journal of Chemical Theory and Computation
- Electronic Structures and Charge Transport of Stacked Annelated β-Trithiophenes
- (2010) Hongguang Liu et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Density functional method including weak interactions: Dispersion coefficients based on the local response approximation
- (2009) Takeshi Sato et al. JOURNAL OF CHEMICAL PHYSICS
- Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory
- (2009) Stephan N. Steinmann et al. Journal of Chemical Theory and Computation
- An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium
- (2009) Grygoriy Dolgonos et al. Journal of Chemical Theory and Computation
- A Universal Damping Function for Empirical Dispersion Correction on Density Functional Theory
- (2009) Yi Liu et al. MATERIALS TRANSACTIONS
- Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
- (2009) Alexandre Tkatchenko et al. PHYSICAL REVIEW LETTERS
- Organic Semiconductors for Solution-Processable Field-Effect Transistors (OFETs)
- (2008) Sybille Allard et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Systematic optimization of long-range corrected hybrid density functionals
- (2008) Jeng-Da Chai et al. JOURNAL OF CHEMICAL PHYSICS
- Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
- (2008) Jeng-Da Chai et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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