Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments

Accurate singlet and triplet excitation energies using the Localized Hartree–Fock Kohn–Sham potential

(2011) F. Della Sala et al.   CHEMICAL PHYSICS

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

Theoretical Studies of Plasmonics using Electronic Structure Methods

(2011) Seth M. Morton et al.   CHEMICAL REVIEWS

The polarizable embedding coupled cluster method

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

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

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

A Computational Study (TDDFT and RICC2) of the Electronic Spectra of Pyranoanthocyanins in the Gas Phase and Solution

(2011) Angelo Domenico Quartarolo et al.   Journal of Chemical Theory and Computation

Surface-Enhanced Fluorescence within a Metal Nanoparticle Array: The Role of Solvent and Plasmon Couplings

(2011) Ángel Sánchez-González et al.   Journal of Physical Chemistry C

Insights into Working Principles of Ruthenium Polypyridyl Dye-Sensitized Solar Cells from First Principles Modeling

(2011) Frédéric Labat et al.   Journal of Physical Chemistry C

Photosynthetic Light-Harvesting Is Tuned by the Heterogeneous Polarizable Environment of the Protein

(2011) Carles Curutchet et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Multi-scale modelling of solvatochromic shifts from frozen-density embedding theory with non-uniform continuum model of the solvent: the coumarin 153 case

(2011) Xiuwen Zhou et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The role of the environment in electronic energy transfer: a molecular modeling perspective

(2011) Benedetta Mennucci et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

Theoretical spectroscopy of carbocyanine dyes made accurate by frozen density correction to excitation energies obtained by TD-DFT

(2010) Artëm E. Masunov   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A discrete interaction model/quantum mechanical method for describing response properties of molecules adsorbed on metal nanoparticles

(2010) Seth Michael Morton et al.   JOURNAL OF CHEMICAL PHYSICS

On the linear response and scattering of an interacting molecule-metal system

(2010) David J. Masiello et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks of electronically excited states: Basis set effects on CASPT2 results

(2010) Mario R. Silva-Junior et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach

(2010) Marco Caricato et al.   JOURNAL OF CHEMICAL PHYSICS

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

On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies

(2010) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Assessment of Functionals for TD-DFT Calculations of Singlet−Triplet Transitions

(2010) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2

(2010) Mario R. Silva-Junior et al.   Journal of Chemical Theory and Computation

A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings

(2010) Johannes Neugebauer et al.   Journal of Chemical Theory and Computation

Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment

(2010) Marco Caricato et al.   Journal of Chemical Theory and Computation

Oscillator Strengths in ONIOM Excited State Calculations

(2010) Marco Caricato et al.   Journal of Chemical Theory and Computation

Oscillator Strength: How Does TDDFT Compare to EOM-CCSD?

(2010) Marco Caricato et al.   Journal of Chemical Theory and Computation

Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent Density

(2010) Jakub W. Kaminski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2

(2010) Mario R. Silva-Junior et al.   MOLECULAR PHYSICS

Planar vs. twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory

(2010) Ciro A. Guido et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Time-dependent density functional theory calculations of the spectroscopy of core electrons

(2010) Nicholas A. Besley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach

(2010) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein

(2010) Tomás Rocha-Rinza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessment of the ωB97 family for excited-state calculations

(2010) Denis Jacquemin et al.   THEORETICAL CHEMISTRY ACCOUNTS

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems: Benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree–Fock

(2009) Marco Caricato et al.   JOURNAL OF CHEMICAL PHYSICS

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

(2009) Mary A. Rohrdanz et al.   JOURNAL OF CHEMICAL PHYSICS

On the Potential Use of Squaraine Derivatives as Photosensitizers in Photodynamic Therapy: A TDDFT and RICC2 Survey

(2009) Angelo Domenico Quartarolo et al.   Journal of Chemical Theory and Computation

Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model

(2009) Carles Curutchet et al.   Journal of Chemical Theory and Computation

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

(2009) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

QM/MM calculation of solvent effects on absorption spectra of guanine

(2009) Maja Parac et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Time-dependent density-functional theory for molecules and molecular solids

(2009) Mark E. Casida et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Time-dependent density-functional theory for molecules and molecular solids

(2009) Mark E. Casida   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory

(2009) Benedetta Mennucci et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Fluorescence Enhancement of Chromophores Close to Metal Nanoparticles. Optimal Setup Revealed by the Polarizable Continuum Model

(2009) Sinisa Vukovic et al.   Journal of Physical Chemistry C

Efficient Excited-State Deactivation of the Gly-Phe-Ala Tripeptide via an Electron-Driven Proton-Transfer Process

(2009) Dorit Shemesh et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First Principles Modeling of Eosin-Loaded ZnO Films: A Step toward the Understanding of Dye-Sensitized Solar Cell Performances

(2009) Frédéric Labat et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Large single-molecule fluorescence enhancements produced by a bowtie nanoantenna

(2009) Anika Kinkhabwala et al.   Nature Photonics

Spectral properties of self-assembled squaraine–tetralactam: a theoretical assessment

(2009) Denis Jacquemin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Time-dependent density functional theory of high excitations: to infinity, and beyond

(2009) Meta van Faassen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Time-dependent density-functional theory

(2009)   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals

(2009) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

TDDFT diagnostic testing and functional assessment for triazene chromophores

(2009) Michael J. G. Peach et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum Mechanical Computations and Spectroscopy: From Small Rigid Molecules in the Gas Phase to Large Flexible Molecules in Solution

(2008) Vincenzo Barone et al.   ACCOUNTS OF CHEMICAL RESEARCH

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Accurate Simulation of Optical Properties in Dyes

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

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

(2008) Frank Neese   COORDINATION CHEMISTRY REVIEWS

QM:QM electronic embedding using Mulliken atomic charges: Energies and analytic gradients in an ONIOM framework

(2008) Hrant P. Hratchian 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

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum mechanical methods applied to excitation energy transfer: A comparative analysis on excitation energies and electronic couplings

(2008) A. Muñoz-Losa 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

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

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

Theoretical Investigation of the Geometries and UV−vis Spectra of Poly(l-glutamic acid) Featuring a Photochromic Azobenzene Side Chain

(2008) Pierre-François Loos et al.   Journal of Chemical Theory and Computation

Polarizable continuum model with the fragment molecular orbital-based time-dependent density functional theory

(2008) Mahito Chiba et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Application of the dressed time-dependent density functional theory for the excited states of linear polyenes

(2008) Grzegorz Mazur et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

AM1, PM3, and PM5 calculations of the absorption maxima of basic organic dyes

(2008) Azuma Matsuura et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Computational Studies of the Photophysics of Neutral and Zwitterionic Amino Acids in an Aqueous Environment: Tyrosine−(H2O)2and Tryptophan−(H2O)2Clusters

(2008) Andrzej L. Sobolewski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effect of Polarization on the Opsin Shift in Rhodopsins. 2. Empirical Polarization Models for Proteins

(2008) Marius Wanko et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of Polarization on the Opsin Shift in Rhodopsins. 1. A Combined QM/QM/MM Model for Bacteriorhodopsin and Pharaonis Sensory Rhodopsin II

(2008) Marius Wanko et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

On the TD-DFT UV/vis spectra accuracy: the azoalkanes

(2008) Denis Jacquemin et al.   THEORETICAL CHEMISTRY ACCOUNTS

Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case

(2007) Fabrizio Santoro et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY