Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline

Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex

(2012) Agisilaos Chantzis et al.   Journal of Chemical Theory and Computation

On the importance of excited state dynamic response electron correlation in polarizable embedding methods

(2012) Janus J. Eriksen et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT

(2012) Michael J. G. Peach et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The polarizable embedding coupled cluster method

(2011) Kristian Sneskov et al.   JOURNAL OF CHEMICAL PHYSICS

Solvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations

(2011) Tobias Schwabe et al.   Journal of Chemical Theory and Computation

A Qualitative Index of Spatial Extent in Charge-Transfer Excitations

(2011) Tangui Le Bahers et al.   Journal of Chemical Theory and Computation

Solvent-Induced Shift of the Lowest Singlet π → π* Charge-Transfer Excited State ofp-Nitroaniline in Water: An Application of the TDDFT/EFP1 Method

(2011) Sarom Sok et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Scrutinizing the effects of polarization in QM/MM excited state calculations

(2011) Kristian Sneskov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Excited state coupled cluster methods

(2011) Kristian Sneskov et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Excited-state polarizabilities of solvated molecules using cubic response theory and the polarizable continuum model

(2010) Lara Ferrighi et al.   JOURNAL OF CHEMICAL PHYSICS

Excited States in Solution through Polarizable Embedding

(2010) Jógvan Magnus Olsen et al.   Journal of Chemical Theory and Computation

Solvation of the Excited States of Chromophores in Polarizable Environment: Orbital Relaxation versus Polarization†

(2010) Lyudmila V. Slipchenko   JOURNAL OF PHYSICAL CHEMISTRY A

Solvent Effects on the Electronic Transitions ofp-Nitroaniline: A QM/EFP Study

(2010) Dmytro Kosenkov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics

(2009) Andreas Møgelhøj 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