The challenge of predicting optical properties of biomolecules: What can we learn from time-dependent density-functional theory? (original) (raw)

Journal of Chemical Theory and Computation, 2019

Time-Dependent Density Functional Theory Assessment of UV Absorption of Benzoic Acid Derivatives

The Journal of Physical Chemistry A, 2012

Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases

Alfonso Pedone, Malgorzata Biczysko

View PDFchevron_right

Molecular Modeling Based on Time-Dependent Density Functional Theory (TD-DFT) Applied to the UV-Vis Spectra of Natural Compounds

ANDRES IGNACIO AVILA BARRERA

Chemistry

View PDFchevron_right

Prediction of Two-Photon Absorption Properties for Organic Chromophores Using Time-Dependent Density-Functional Theory

Artëm E Masunov

The Journal of Physical Chemistry B, 2004

View PDFchevron_right

Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study

Alfonso Pedone

Physical Chemistry Chemical Physics, 2010

View PDFchevron_right

Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional Theory

Gianni Cardini

The Journal of Physical Chemistry A

View PDFchevron_right

Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States

Samat Tussupbayev

Journal of Chemical Theory and Computation, 2015

View PDFchevron_right

Progress in Time-Dependent Density-Functional Theory

Mark Casida

Annual Review of Physical Chemistry, 2012

View PDFchevron_right

Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores

Mark E. Casida, Andrei Ipatov, A. Rubio

Chemical Physics, 2010

View PDFchevron_right

Molecular Spectroscopy

Dushmanta Behera

View PDFchevron_right

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

Valérie Wathelet, Eric Perpète

Journal of Chemical Theory and Computation, 2009

View PDFchevron_right

Calculation of molecular absorption spectra using a density matrix propagation scheme: an extension of Heller's formula

D. Malzahn

Chemical Physics, 1995

View PDFchevron_right

Steady-State Linear and Non-linear Optical Spectroscopy of Organic Chromophores and Bio-macromolecules

Marco Marazzi

Frontiers in Chemistry

View PDFchevron_right

Efficient Algorithms for Estimating the Absorption Spectrum within Linear Response TDDFT

Lin Lin

Journal of Chemical Theory and Computation, 2015

View PDFchevron_right

This paper is published as part of a PCCP Themed Issue on: Time-Dependent Density-Functional Theory

Daniele Varsano, Andrea Liscio, A. Rubio

2009

View PDFchevron_right

Organic Materials for Multiphoton Absorption: Time-Dependent Density Functional Theory Calculations

Kiet Nguyen

2007

View PDFchevron_right

Time-dependent density-functional theory calculations of triplet-triplet absorption

Peter Cronstrand

The Journal of chemical physics, 2005

View PDFchevron_right

A TDDFT Study of the Optical Response of DNA Bases, Base Pairs, and Their Tautomers in the Gas Phase

Efthimios Kaxiras

The Journal of Physical Chemistry A, 2005

View PDFchevron_right

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

Mark E. Casida

Journal of Molecular Structure-theochem, 2009

View PDFchevron_right

Solvent effects on optical properties of molecules: A combined time-dependent density functional theory/effective fragment potential approach

Federico Zahariev

The Journal of Chemical Physics, 2008

View PDFchevron_right

Unusual shift in the visible absorption spectrum of an active ctenophore photoprotein elucidated by time-dependent density functional theory

Eugene Vysotski

Photochemical & Photobiological Sciences

View PDFchevron_right

Optical excitations of chlorophyll a and b monomers and dimers

Bruce Milne

Journal of Chemical Physics, 2019

View PDFchevron_right

Fluorescence Quantum Yields in Complex Environments from QM-MM TDDFT Simulations: The Case of Indole in Different Solvents

gonzalo diaz miron

Journal of Physical Chemistry A, 2020

View PDFchevron_right

Excitations in photoactive molecules from quantum Monte Carlo

Claudia Sepúlveda Filippi

The Journal of Chemical Physics, 2004

View PDFchevron_right

Time-Dependent Density-Functional Approach for Biological Chromophores: The Case of the Green Fluorescent Protein

Alberto Castro

Physical Review Letters, 2003

View PDFchevron_right

Optical excitations of chlorophyll a and b monomers and dimers

Bruce Milne

The Journal of Chemical Physics, 2019

View PDFchevron_right

A reliable method for fitting TD-DFT transitions to experimental UV–visible spectra

Jerôme Kieffer

Journal of Molecular Structure-theochem, 2010

View PDFchevron_right

The challenge of predicting optical properties of biomolecules: What can we learn from time-dependent density-functional theory? (original) (raw)

Related papers