Assessment of density functional theory based ΔSCF (self-consistent field) and linear response methods for longest wavelength excited states of extended π-conjugated molecular systems

Bright Building Blocks for Chemical Biology

(2014) Luke D. Lavis et al.   ACS Chemical Biology

The Multiradical Character of One- and Two-Dimensional Graphene Nanoribbons

(2013) Felix Plasser et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Longest-Wavelength Electronic Excitations of Linear Cyanines: The Role of Electron Delocalization and of Approximations in Time-Dependent Density Functional Theory

(2013) Barry Moore et al.   Journal of Chemical Theory and Computation

Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model

(2013) Miquel Huix-Rotllant et al.   Journal of Chemical Theory and Computation

Assessment of Density Functional Methods for Obtaining Geometries at Conical Intersections in Organic Molecules

(2013) Michael Filatov   Journal of Chemical Theory and Computation

Electronically Excited States in Poly(p-phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations

(2013) Aditya N. Panda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Signature of Singlet Open-Shell Character on the Optically Allowed Singlet Excitation Energy and Singlet–Triplet Energy Gap

(2013) Takuya Minami et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The implementation of a self-consistent constricted variational density functional theory for the description of excited states

(2012) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks

(2012) Yves A. Bernard et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Theoretical Description of the 1La and 1Lb Excited States in Acenes Using the All Order Constricted Variational Density Functional Theory Method and the Local Density Approximation

(2012) Mykhaylo Krykunov et al.   Journal of Chemical Theory and Computation

Verdict: Time-Dependent Density Functional Theory “Not Guilty” of Large Errors for Cyanines

(2012) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Combined Self-Consistent-Field and Spin-Flip Tamm–Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry

(2012) Xuefei Xu et al.   Journal of Physical Chemistry Letters

Demonstration of the Gunnarsson-Lundqvist theorem and the multiplicity of potentials for excited states

(2012) Yu-Qi Li et al.   PHYSICAL REVIEW A

Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores

(2011) Miquel Huix-Rotllant et al.   CHEMICAL PHYSICS

Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO

(2011) K. Lopata et al.   Journal of Chemical Theory and Computation

Electronic Excitations of Simple Cyanine Dyes: Reconciling Density Functional and Wave Function Methods

(2011) Robert Send et al.   Journal of Chemical Theory and Computation

Photogeneration of Octacene and Nonacene

(2010) Christina Tönshoff et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Aufbau derived from a unified treatment of occupation numbers in Hartree–Fock, Kohn–Sham, and natural orbital theories with the Karush–Kuhn–Tucker conditions for the inequality constraints ni≤1 and ni≥0

(2010) K. J. H. Giesbertz et al.   JOURNAL OF CHEMICAL PHYSICS

Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character

(2010) Zilvinas Rinkevicius et al.   JOURNAL OF CHEMICAL PHYSICS

The low-lying excited states of neutral polyacenes and their radical cations: a quantum chemical study employing the algebraic diagrammatic construction scheme of second order

(2010) Stefan Knippenberg et al.   MOLECULAR PHYSICS

On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.

(2009) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

Synthesis, Stability, and Photochemistry of Pentacene, Hexacene, and Heptacene: A Matrix Isolation Study

(2009) Rajib Mondal et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Excitation energies in density functional theory: An evaluation and a diagnostic test

(2008) Michael J. G. Peach et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

(2008) Mario R. Silva-Junior et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation Energies from Spin-Restricted Ensemble-Referenced Kohn−Sham Method: A State-Average Approach†

(2008) Andranik Kazaryan et al.   JOURNAL OF PHYSICAL CHEMISTRY A