Time-dependent density-functional tight-binding method with the third-order expansion of electron density

Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method

(2014) Yoshio Nishimoto et al.   Journal of Chemical Theory and Computation

Parameterization of the DFTB3 Method for Br, Ca, Cl, F, I, K, and Na in Organic and Biological Systems

(2014) Maximilian Kubillus et al.   Journal of Chemical Theory and Computation

Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications

(2014) Michael Gaus et al.   Journal of Chemical Theory and Computation

Parametrization of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological Applications

(2014) Xiya Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Boundary and Symmetry Determined Exciton Distribution in Two Dimensional Silicon Nanosheets

(2014) Qi Wu et al.   Journal of Physical Chemistry C

Parametrization of the SCC-DFTB Method for Halogens

(2013) Tomáš Kubař 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

Simulating One-Photon Absorption and Resonance Raman Scattering Spectra Using Analytical Excited State Energy Gradients within Time-Dependent Density Functional Theory

(2013) Daniel W. Silverstein et al.   Journal of Chemical Theory and Computation

Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach

(2013) A. Domínguez et al.   Journal of Chemical Theory and Computation

Nonadiabatic dynamics study of bridged-azobenzene by the time-dependent density functional tight-binding method

(2013) Guohong Fan et al.   Computational and Theoretical Chemistry

Density functional tight binding: application to organic and biological molecules

(2013) Michael Gaus et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Parametrization and Benchmark of DFTB3 for Organic Molecules

(2012) Michael Gaus et al.   Journal of Chemical Theory and Computation

Origin of the size-dependent fluorescence blueshift in [n]cycloparaphenylenes

(2012) Cristopher Camacho et al.   Chemical Science

Density-functional tight binding-an approximate density-functional theory method

(2012) Gotthard Seifert et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance

(2011) Jie Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation

(2011) Jie Liu et al.   JOURNAL OF CHEMICAL PHYSICS

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

Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States

(2011) Fabio Trani 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

Range separated functionals in the density functional based tight-binding method: Formalism

(2011) Thomas A. Niehaus et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes

(2010) Lars Goerigk et al.   JOURNAL OF CHEMICAL PHYSICS

Density-functional tight-binding for beginners

(2009) Pekka Koskinen et al.   COMPUTATIONAL MATERIALS SCIENCE

Implementation and benchmark tests of the DFTB method and its application in the ONIOM method

(2009) Guishan Zheng et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Time-dependent density-functional theory for molecules and molecular solids

(2009) Mark E. Casida   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method†

(2009) Roland Mitrić et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density-functional based tight-binding: an approximate DFT method

(2009) Augusto F. Oliveira et al.   JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals

(2009) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS