A fast charge-Dependent atom-pairwise dispersion correction for DFTB3

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