25th Anniversary Article: Design of Polymethine Dyes for All-Optical Switching Applications: Guidance from Theoretical and Computational Studies

Essential State Model for Two-Photon Absorption Spectra of Polymethine Dyes

(2012) Cristina Sissa et al.   CHEMPHYSCHEM

On the relationship between bond-length alternation and many-electron self-interaction error

(2012) Thomas Körzdörfer et al.   JOURNAL OF CHEMICAL PHYSICS

Vibronic coupling simulations for linear and nonlinear optical processes: Theory

(2012) Daniel W. Silverstein et al.   JOURNAL OF CHEMICAL PHYSICS

Vibronic coupling simulations for linear and nonlinear optical processes: Simulation results

(2012) Daniel W. Silverstein et al.   JOURNAL OF CHEMICAL PHYSICS

Impact of Electronic Coupling, Symmetry, and Planarization on One- and Two-Photon Properties of Triarylamines with One, Two, or Three Diarylboryl Acceptors

(2012) Nikolay S. Makarov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Symmetric anionic polymethine dyes derived from fluorene and its derivatives with electron-acceptor substituents: synthesis and spectral properties

(2012) I. V. Kurdyukova et al.   RUSSIAN CHEMICAL BULLETIN

Polymethine dyes for all-optical switching applications: a quantum-chemical characterization of counter-ion and aggregation effects on the third-order nonlinear optical response

(2012) Sukrit Mukhopadhyay et al.   Chemical Science

Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals

(2011) John S. Sears et al.   JOURNAL OF CHEMICAL PHYSICS

The lowest singlet states of octatetraene revisited

(2011) Celestino Angeli et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient local coupled cluster method for accurate thermochemistry of large systems

(2011) Hans-Joachim Werner et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Tailoring the optical gap in light-harvesting molecules

(2011) A. Karolewski et al.   JOURNAL OF CHEMICAL PHYSICS

A general-order local coupled-cluster method based on the cluster-in-molecule approach

(2011) Zoltán Rolik 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

New Cyanine Dyes or Not? Theoretical Insights for Model Chains

(2011) Denis Jacquemin   JOURNAL OF PHYSICAL CHEMISTRY A

Dioxaborine- and Indole-Terminated Polymethines: Effects of Bridge Substitution on Absorption Spectra and Third-Order Polarizabilities

(2011) Jonathan D. Matichak et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional

(2011) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

Tuned Range-Separated Hybrids in Density Functional Theory

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

Synthesis and linear and nonlinear optical properties of metal-terminated bis(dioxaborine) polymethines

(2010) Hsin-Chieh Lin et al.   CHEMICAL COMMUNICATIONS

Metal-Ion-Responsive Fluorescent Probes for Two-Photon Excitation Microscopy†

(2010) S. Sumalekshmy et al.   CHEMISTRY OF MATERIALS

Studies of 2-Azaazulenium Derivatives: Unsymmetrical Trimethine Cyanine Dyes Bearing a 2-Azaazulenium Moiety as One of the Terminal Groups

(2010) Julia Bricks et al.   CHEMISTRY-A EUROPEAN JOURNAL

Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles

(2010) Tamar Stein et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Bond length alternation of conjugated oligomers: Another step on the fifth rung of Perdew’s ladder of functional

(2010) Sylvain Chabbal et al.   JOURNAL OF CHEMICAL PHYSICS

Many-electron self-interaction and spin polarization errors in local hybrid density functionals

(2010) Robin Haunschild et al.   JOURNAL OF CHEMICAL PHYSICS

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

Monolithic Multistage Optoelectronic Switch Circuit Routing 160 Gb/s Line-Rate Data

(2010) Aaron Albores-Mejia et al.   JOURNAL OF LIGHTWAVE TECHNOLOGY

Efficient Two-Photon Absorbing Acceptor-π-Acceptor Polymethine Dyes

(2010) Lazaro A. Padilha et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Essential-State Model for Polymethine Dyes: Symmetry Breaking and Optical Spectra

(2010) Francesca Terenziani et al.   Journal of Physical Chemistry Letters

First Hyperpolarizability Dispersion of the Octupolar Molecule Crystal Violet: Multiple Resonances and Vibrational and Solvation Effects

(2010) Jochen Campo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Continuous Symmetry Breaking Induced by Ion Pairing Effect in Heptamethine Cyanine Dyes: Beyond the Cyanine Limit

(2010) Pierre-Antoine Bouit et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

(2010) Tamar Stein et al.   PHYSICAL REVIEW LETTERS

Design of Polymethine Dyes with Large Third-Order Optical Nonlinearities and Loss Figures of Merit

(2010) J. M. Hales et al.   SCIENCE

A computational study on the excited state properties of a cationic cyanine dye: TTBC

(2010) Sıla Karaca et al.   Computational and Theoretical Chemistry

Two-Photon Absorption and the Design of Two-Photon Dyes

(2009) Miłosz Pawlicki et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Relationship between the Molecular Structure of Cyanine Dyes and the Vibrational Fine Structure of their Electronic Absorption Spectra

(2009) Heinz Mustroph et al.   CHEMPHYSCHEM

Using End Groups to Tune the Linear and Nonlinear Optical Properties of Bis(dioxaborine)-Terminated Polymethine Dyes

(2009) Jonathan D. Matichak et al.   CHEMPHYSCHEM

TDDFT-calculations of Vis/NIR absorbing compounds

(2009) Jürgen Fabian   DYES AND PIGMENTS

Symmetry breaking in cationic polymethine dyes, part 1: Ground state potential energy surfaces and solvent effects on electronic spectra of streptocyanines

(2009) Tzvetelin D. Iordanov et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Double excitations in finite systems

(2009) P. Romaniello et al.   JOURNAL OF CHEMICAL PHYSICS

Koopmans’ springs to life

(2009) Ulrike Salzner et al.   JOURNAL OF CHEMICAL PHYSICS

A theoretical study on the ground and excited state behaviors of TTBC related carbocyanine dyes

(2009) Sıla Karaca 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

Enhanced Two-Photon Absorption of Organic Chromophores: Theoretical and Experimental Assessments

(2008) Francesca Terenziani et al.   ADVANCED MATERIALS

Stabilisation of a heptamethine cyanine dye by rotaxane encapsulation

(2008) C. M. Simon Yau et al.   CHEMICAL COMMUNICATIONS

Fluorine⋅⋅⋅ and π⋅⋅⋅Alkali Metal Interactions Control in the Stereoselective Amide Enolate Alkylation with Fluorinated Oxazolidines (Fox) as a Chiral Auxiliary: An Experimental and Theoretical Study

(2008) Gjergji Sini et al.   CHEMISTRY-A EUROPEAN JOURNAL

Electronic and Vibronic Contributions to Two-Photon Absorption in Donor-Acceptor-Donor Squaraine Chromophores

(2008) Shino Ohira et al.   CHEMISTRY-A EUROPEAN JOURNAL

Determination of the structure of 1,1′-diethyl-2,2′-carbocyanine iodide using NMR spectra and GIAO-HF/DFT calculations

(2008) Se-Mi Kim et al.   DYES AND PIGMENTS

Systematic optimization of long-range corrected hybrid density functionals

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

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2008) Yan Zhao et al.   Journal of Chemical Theory and Computation

Stable Near-Infrared Anionic Polymethine Dyes: Structure, Photophysical, and Redox Properties

(2008) Pierre-Antoine Bouit et al.   ORGANIC LETTERS

Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities

(2008) Carlos A. Jiménez-Hoyos et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS