Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

Back Cover: Differential Many-Body Cooperativity in Electronic Spectra of Oligonuclear Transition-Metal Complexes (ChemPhysChem 1/2016)

(2016) Jiří Chmela et al.   CHEMPHYSCHEM

Electronic Circular Dichroism of [16]Helicene With Simplified TD-DFT: Beyond the Single Structure Approach

(2016) Christoph Bannwarth et al.   CHIRALITY

Tight-binding approximations to time-dependent density functional theory — A fast approach for the calculation of electronically excited states

(2016) Robert Rüger et al.   JOURNAL OF CHEMICAL PHYSICS

Accelerating molecular property calculations with nonorthonormal Krylov space methods

(2016) Filipp Furche et al.   JOURNAL OF CHEMICAL PHYSICS

“Balancing” the Block Davidson–Liu Algorithm

(2016) Robert M. Parrish et al.   Journal of Chemical Theory and Computation

Axial, Helical, and Planar Chirality in Directly Linked Basket-Handle Porphyrin Arrays

(2016) Andreas C. Gehrold et al.   JOURNAL OF ORGANIC CHEMISTRY

Photoinduced Charge and Energy Transfer within meta- and para-Linked Chlorophyll a-Perylene-3,4:9,10-bis(dicarboximide) Donor–Acceptor Dyads

(2016) Guan-Jhih Huang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ligand Induced Spectral Changes in CdSe Quantum Dots

(2015) Jon M. Azpiroz et al.   ACS Applied Materials & Interfaces

Perylene Bisimide Radicals and Biradicals: Synthesis and Molecular Properties

(2015) David Schmidt et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Consistent structures and interactions by density functional theory with small atomic orbital basis sets

(2015) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet–Doublet Transitions

(2015) Zhendong Li et al.   Journal of Chemical Theory and Computation

Self-Consistent Optimization of Excited States within Density-Functional Tight-Binding

(2015) Tim Kowalczyk et al.   Journal of Chemical Theory and Computation

Benchmarking Ground-State Geometries and Vertical Excitation Energies of a Selection of P-Type Semiconducting Molecules with Different Polarity

(2015) Charlotte Brückner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmarking Electronic Excitation Energies and Transitions in Peptide Radicals

(2015) František Tureček   JOURNAL OF PHYSICAL CHEMISTRY A

Electronic Circular Dichroism of Highly Conjugated π-Systems: Breakdown of the Tamm–Dancoff/Configuration Interaction Singles Approximation

(2015) Christoph Bannwarth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First-Principles Modeling of Core/Shell Quantum Dot Sensitized Solar Cells

(2015) Jon M. Azpiroz et al.   Journal of Physical Chemistry C

“Darker-than-Black” PbS Quantum Dots: Enhancing Optical Absorption of Colloidal Semiconductor Nanocrystals via Short Conjugated Ligands

(2015) Carlo Giansante et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis, Chiral Resolution, and Absolute Configuration of Functionalized Tröger’s Base Derivatives: Part III

(2015) Arne Lützen et al.   SYNTHESIS-STUTTGART

Enantiotopos-Selective CH Oxygenation Catalyzed by a Supramolecular Ruthenium Complex

(2014) James R. Frost et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Enantiomerically Pure [M6L12] or [M12L24] Polyhedra from Flexible Bis(Pyridine) Ligands

(2014) Christoph Gütz et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations

(2014) Stefan Grimme   Journal of Chemical Theory and Computation

Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding

(2014) Robert Rüger et al.   Journal of Chemical Theory and Computation

Synthesis, Chiral Resolution, and Absolute Configuration of Dissymmetric 4,15-Difunctionalized [2.2]Paracyclophanes

(2014) Georg Meyer-Eppler et al.   JOURNAL OF ORGANIC CHEMISTRY

Low-Cost Quantum Chemical Methods for Noncovalent Interactions

(2014) Jan Gerit Brandenburg et al.   Journal of Physical Chemistry Letters

Enantiomerically Pure Trinuclear Helicates via Diastereoselective Self-Assembly and Characterization of Their Redox Chemistry

(2014) Christoph Gütz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Optical spectrum, perceived color, refractive index, and non-adiabatic dynamics of the photochromic diarylethene CMTE

(2014) Christian Wiebeler et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules

(2014) Christoph Bannwarth et al.   Computational and Theoretical Chemistry

Metal-Free OLED Triplet Emitters by Side-Stepping Kasha’s Rule

(2013) Debangshu Chaudhuri et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules

(2013) Stefan Grimme   JOURNAL OF CHEMICAL PHYSICS

Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: Linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation

(2013) Miho Isegawa et al.   JOURNAL OF CHEMICAL PHYSICS

DFTB Parameters for the Periodic Table: Part 1, Electronic Structure

(2013) Mohammad Wahiduzzaman et al.   Journal of Chemical Theory and Computation

Corrected small basis set Hartree-Fock method for large systems

(2013) Rebecca Sure et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Excited states using the simplified Tamm–Dancoff-Approach for range-separated hybrid density functionals: development and application

(2013) Tobias Risthaus et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Turbomole

(2013) Filipp Furche 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

Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections

(2012) You-Sheng Lin et al.   Journal of Chemical Theory and Computation

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases

(2012) Aleksandr V. Marenich et al.   Journal of Chemical Theory and Computation

Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments

(2012) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Spin-component-scaled electron correlation methods

(2012) Stefan Grimme et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

MSINDO-sCIS: A New Method for the Calculation of Excited States of Large Molecules

(2011) Immanuel Gadaczek et al.   Journal of Chemical Theory and Computation

Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units

(2011) Christine M. Isborn 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

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Circular dichroism: electronic

(2011) Ingolf Warnke et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration

(2010) Henk Eshuis 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

Synchrotron radiation circular dichroism (SRCD) spectroscopy: An emerging method in structural biology for examining protein conformations and protein interactions

(2010) B.A. Wallace et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT

Local Time-Dependent Coupled Cluster Response for Properties of Excited States in Large Molecules

(2010) Danylo Kats et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Localization in some discontinuously and randomly driven quantum systems

(2009) S. Ghosh et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Time-dependent density-functional theory

(2009)   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum Chemical Investigation of Exciton Coupling: Super-Molecular Calculations of a Merocyanine Dimer Aggregate

(2008) Lars Goerigk et al.   CHEMPHYSCHEM

Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states

(2008) Arnim Hellweg et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS