Intramolecular photo-induced charge transfer in visual retinal chromophore mimics: electron density-based indices at the TD-DFT and post-HF levels

Exploring excited states using Time Dependent Density Functional Theory and density-based indexes

(2015) Carlo Adamo et al.   COORDINATION CHEMISTRY REVIEWS

Regarding the use and misuse of retinal protonated Schiff base photochemistry as a test case for time-dependent density-functional theory

(2015) Omar Valsson et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters

(2015) Stefanie A. Mewes et al.   JOURNAL OF CHEMICAL PHYSICS

Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States

(2014) Enrico Ronca et al.   Journal of Chemical Theory and Computation

Toward a Quantitative Assessment of Electronic Transitions’ Charge-Transfer Character

(2014) Thibaud Etienne et al.   Journal of Chemical Theory and Computation

New Insight into the Topology of Excited States through Detachment/Attachment Density Matrices-Based Centroids of Charge

(2014) Thibaud Etienne et al.   Journal of Chemical Theory and Computation

Modelling retinal chromophores photoisomerization: from minimal models in vacuo to ultimate bidimensional spectroscopy in rhodopsins

(2014) Ivan Rivalta et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexes

(2014) Tangui Le Bahers et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor

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

Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations

(2013) Masahiro Ehara et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Diketopyrrolopyrrole-Porphyrin Conjugates as Broadly Absorbing Sensitizers for Dye-Sensitized Solar Cells

(2012) Julien Warnan et al.   ChemSusChem

Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory

(2012) Ilaria Ciofini et al.   Journal of Physical Chemistry C

What is the “best” atomic charge model to describe through-space charge-transfer excitations?

(2012) Denis Jacquemin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chemistry and Biology of Vision

(2011) Krzysztof Palczewski   JOURNAL OF BIOLOGICAL CHEMISTRY

A Qualitative Index of Spatial Extent in Charge-Transfer Excitations

(2011) Tangui Le Bahers 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

Probing and Modeling the Absorption of Retinal Protein Chromophores in Vacuo

(2010) Jyoti Rajput et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

On the TD-DFT Accuracy in Determining Single and Double Bonds in Excited-State Structures of Organic Molecules

(2010) Ciro A. Guido et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Conical intersection dynamics of the primary photoisomerization event in vision

(2010) Dario Polli et al.   NATURE

Model systems for understanding absorption tuning by opsin proteins

(2009) Mogens Brøndsted Nielsen   CHEMICAL SOCIETY REVIEWS

Accurate Simulation of Optical Properties in Dyes

(2008) Denis Jacquemin et al.   ACCOUNTS OF CHEMICAL RESEARCH

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: CASPT2, CC2, CCSD, and CC3

(2008) Marko Schreiber et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS