Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones

Quantifying the Performances of DFT for Predicting Vibrationally Resolved Optical Spectra: Asymmetric Fluoroborate Dyes as Working Examples

(2017) Joanna Bednarska et al.   Journal of Chemical Theory and Computation

Second- and third-order nonlinear optical properties of unsubstituted and mono-substituted chalcones

(2016) Luis M.G. Abegão et al.   CHEMICAL PHYSICS LETTERS

First-Principles Simulations of One- and Two-Photon Absorption Band Shapes of the Bis(BF2) Core Complex

(2016) Robert Zaleśny et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Taking Up the Cyanine Challenge with Quantum Tools

(2015) Boris Le Guennic et al.   ACCOUNTS OF CHEMICAL RESEARCH

Why Do TD-DFT Excitation Energies of BODIPY/Aza-BODIPY Families Largely Deviate from Experiment? Answers from Electron Correlated and Multireference Methods

(2015) Mohammad R. Momeni et al.   Journal of Chemical Theory and Computation

Benchmarking TD-DFT against Vibrationally Resolved Absorption Spectra at Room Temperature: 7-Aminocoumarins as Test Cases

(2015) Francesco Muniz-Miranda et al.   Journal of Chemical Theory and Computation

Toward assessment of density functionals for vibronic coupling in two-photon absorption: A case study of 4-nitroaniline

(2015) Robert Zaleśny et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Benchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYP

(2015) Maarten T. P. Beerepoot et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials

(2014) Tammie Nelson et al.   ACCOUNTS OF CHEMICAL RESEARCH

Chelation-Induced Quenching of Two-Photon Absorption of Azacrown Ether Substituted Distyryl Benzene for Metal Ion Sensing

(2014) N. Arul Murugan et al.   Journal of Chemical Theory and Computation

Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0–0 Electronic Excitation Energies

(2014) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Toward Fully Nonempirical Simulations of Optical Band Shapes of Molecules in Solution: A Case Study of Heterocyclic Ketoimine Difluoroborates

(2014) Robert Zaleśny et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening

(2014) Francisco José Avila Ferrer et al.   Computational and Theoretical Chemistry

Comparative assessment of density functionals for excited-state dipole moments

(2013) Joanna Bednarska et al.   CHEMICAL PHYSICS LETTERS

TD-DFT benchmarks: A review

(2013) Adèle D. Laurent et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT

(2013) Azzam Charaf-Eddin et al.   Journal of Chemical Theory and Computation

Absorption and Emission Spectra of a Flexible Dye in Solution: A Computational Time-Dependent Approach

(2013) Nicola De Mitri et al.   Journal of Chemical Theory and Computation

General Time Dependent Approach to Vibronic Spectroscopy Including Franck–Condon, Herzberg–Teller, and Duschinsky Effects

(2013) Alberto Baiardi et al.   Journal of Chemical Theory and Computation

Role of non-Condon vibronic coupling and conformation change on two-photon absorption spectra of green fluorescent protein

(2013) Yuejie Ai et al.   MOLECULAR PHYSICS

The calculations of excited-state properties with Time-Dependent Density Functional Theory

(2012) Carlo Adamo et al.   CHEMICAL SOCIETY REVIEWS

Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model

(2012) Taras Petrenko 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

PERI–CC2: A Polarizable Embedded RI-CC2 Method

(2012) Tobias Schwabe et al.   Journal of Chemical Theory and Computation

The Role of Molecular Conformation and Polarizable Embedding for One- and Two-Photon Absorption of Disperse Orange 3 in Solution

(2012) Daniel L. Silva et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra

(2012) Francisco José Avila Ferrer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Differences in Two-Photon and One-Photon Absorption Profiles Induced by Vibronic Coupling: The Case of Dioxaborine Heterocyclic Dye

(2011) Na Lin et al.   CHEMPHYSCHEM

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

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

Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg–Teller Effects

(2011) Fabrizio Santoro et al.   Journal of Chemical Theory and Computation

Non-Condon Effects in the One- and Two-Photon Absorption Spectra of the Green Fluorescent Protein

(2011) Eugene Kamarchik et al.   Journal of Physical Chemistry Letters

Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach

(2011) Francisco José Avila Ferrer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Calculation of two-photon absorption strengths with the approximate coupled cluster singles and doubles model CC2 using the resolution-of-identity approximation

(2011) Daniel H. Friese et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Practical computation of electronic excitation in solution: vertical excitation model

(2011) Aleksandr V. Marenich et al.   Chemical Science

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Excited States in Solution through Polarizable Embedding

(2010) Jógvan Magnus Olsen 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

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai 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

TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes:  Conventional versus Long-Range Hybrids

(2007) Denis Jacquemin et al.   Journal of Chemical Theory and Computation