Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions

Influence of the Delocalization Error and Applicability of Optimal Functional Tuning in Density Functional Calculations of Nonlinear Optical Properties of Organic Donor-Acceptor Chromophores

(2013) Haitao Sun et al.   CHEMPHYSCHEM

Modeling Transition Metal Reactions with Range-Separated Functionals

(2013) Michael Seth et al.   Journal of Chemical Theory and Computation

Self-consistent Formulation of Constricted Variational Density Functional Theory with Orbital Relaxation. Implementation and Applications

(2013) Mykhaylo Krykunov et al.   Journal of Chemical Theory and Computation

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

Range-Separated Exchange Functionals with Slater-Type Functions

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

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

Analysis of Optical Activity in Terms of Bonds and Lone-Pairs: The Exceptionally Large Optical Rotation of Norbornenone

(2012) Barry Moore et al.   Journal of Chemical Theory and Computation

Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient

(2012) Monika Srebro et al.   Journal of Physical Chemistry Letters

Theoretical analysis of charge-transfer electronic spectra of methylated benzenes—TCNE complexes including solvent effects: approaching experiment

(2012) Pavel Mach et al.   THEORETICAL CHEMISTRY ACCOUNTS

Time-dependent density functional theory applied to ligand-field excitations and their circular dichroism in some transition metal complexes

(2011) Mark Rudolph et al.   CHEMICAL PHYSICS

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

(2011) John Cullen et al.   CHEMICAL PHYSICS

The Application of Constricted Variational Density Functional Theory to Excitations Involving Electron Transitions from Occupied Lone-Pair Orbitals to Virtual π* Orbitals

(2011) Tom Ziegler et al.   Journal of Chemical Theory and Computation

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set

(2011) Fabien Tran et al.   PHYSICAL REVIEW B

Statistical exchange and the total energy of a crystal

(2010) John C. Slater et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory

(2010) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

On Koopmans’ theorem in density functional theory

(2010) Takao Tsuneda et al.   JOURNAL OF CHEMICAL PHYSICS

Cover Picture: (ChemPhysChem 1/2009)

(2009)   CHEMPHYSCHEM

Intramolecular charge-transfer excitation energies from range-separated hybrid functionals using the Yukawa potential

(2009) Yoshinobu Akinaga et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

An improved long-range corrected hybrid functional with vanishing Hartree–Fock exchange at zero interelectronic distance (LC2gau-BOP)

(2009) Jong-Won Song et al.   JOURNAL OF CHEMICAL PHYSICS

Is charge transfer transitions really too difficult for standard density functionals or are they just a problem for time-dependent density functional theory based on a linear response approach

(2009) Tom Ziegler et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Range-separation by the Yukawa potential in long-range corrected density functional theory with Gaussian-type basis functions

(2008) Yoshinobu Akinaga et al.   CHEMICAL PHYSICS LETTERS

A revised electronic Hessian for approximate time-dependent density functional theory

(2008) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

How Well Can New-Generation Density Functionals Describe the Energetics of Bond-Dissociation Reactions Producing Radicals?

(2008) Yan Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY A