☆ 4.3 Review

Franck-Condon factors within damped displacement harmonic oscillators: Solvent-enhanced absorption and fluorescence spectra

JOURNAL OF THE CHINESE CHEMICAL SOCIETY (2023)

Related references

Note: Only part of the references are listed.

Article Chemistry, Physical

On the Importance of Well-Defined Thermal Correlation Functions in Simulating Vibronic Spectra

Rami Gherib et al.

Summary: This paper discusses two difficulties associated with the computations of thermal vibrational correlation functions, one being the lack of a well-behaved expression valid at both high temperature and T→0K limits, and the other being the multivaluedness of the vibrational correlation function. The author resolves the first difficulty by jointly considering the partition function and the propagator in the harmonic approximation, and proposes a phase tracking procedure to ensure continuity of the correlation function and recover the correct spectra. The findings are supported by simulating the UV-vis absorption spectra of pentacene at 4K and benzene at 298K, both showing good agreement with experimental results.

JOURNAL OF PHYSICAL CHEMISTRY A (2022)

Add to Collection

Article Chemistry, Physical

Multiscale Modeling of Electronic Spectra Including Nuclear Quantum Effects

Peter P. Feher et al.

Summary: The study introduces a multiscale protocol to predict electronic absorption spectra by addressing various factors and reconstructing the final spectra.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Add to Collection

Article Chemistry, Physical

Regarding expressions of the oscillatory patterns in the 2D spectra of a displaced oscillator model

Duc Viet Le et al.

Summary: Efforts have been made to analyze oscillation patterns to characterize vibronic couplings in a two-dimensional electronic spectrum. A commonly used displaced oscillator model with a four-level vibronic system has been shown to be a special case of an electronic two-level system coupled to a harmonic oscillator model. The study provides a detailed description of how the two models are interconnected and showcases their applicability under different temperature conditions.

CHEMICAL PHYSICS (2021)

Add to Collection

Article Chemistry, Multidisciplinary

Excited-state intramolecular proton transfer with and without the assistance of vibronic-transition-induced skeletal deformation in phenol-quinoline

Yu-Hui Liu et al.

Summary: This study investigated the ESIPT reaction of two phenol-quinoline molecules using time-dependent density functional theory. The different carbocycle structures between the molecules were found to affect the reaction rate and barrier. Vibrational excitation played a key role in lowering the reaction barrier.

RSC ADVANCES (2021)

Add to Collection

Article Chemistry, Physical

Trajectory surface hopping molecular dynamics simulations for retinal protonated Schiff-base photoisomerization

Yuxiu Liu et al.

Summary: Global switching trajectory surface hopping molecular dynamics simulations were used to study the retinal protonated Schiff-base photoisomerization process up to S-1 excitation. The simulations identified two-layer conical intersection networks at different energy levels, and found six conical intersections within the low-layer energy region that corresponded to active conical intersections under experimental conditions. The study suggests that nonadiabatic dynamics simulations with the TDDFT method are promising for studying large systems related to retinal Schiff-base photoisomerization.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Add to Collection

Article Chemistry, Physical

Nonadiabatic molecular dynamics simulation for the ultrafast photoisomerization of dMe-OMe-NAIP based on TDDFT on-the-fly potential energy surfaces

Ying Hu et al.

Summary: Global switching on-the-fly trajectory surface hopping molecular dynamics simulation was performed to investigate the photoisomerization mechanisms of E-to-Z and Z-to-E transitions using accurate potential energy surfaces. The study found different types of conical intersections to determine the photoisomerization mechanisms, shedding light on the photoinduced isomerization in large NAIP systems.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Add to Collection

Article Chemistry, Physical

Extremely solvent-enhanced absorbance and fluorescence of carbazole interpreted using a damped Franck-Condon simulation

Chen-Wen Wang et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Add to Collection

Article Chemistry, Physical

The absorption and fluorescence spectra of 4-(3-methoxybenzylidene)-2-methyl-oxazalone interpreted by Franck-Condon simulation in various pH solvent environments

Yu-Hui Liu et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

Add to Collection

Article Chemistry, Physical

Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution

T. J. Zuehlsdorff et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Add to Collection

Article Chemistry, Physical

Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches

Alberto Baiardi et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Add to Collection

Article Chemistry, Physical

An Efficient Analytic Approach for Calculation of Multi-Dimensional Franck-Condon Factors and Associated Photoelectron Spectra

Tosaporn Sattasathuchana et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Add to Collection

Article Chemistry, Multidisciplinary

A TDDFT study on the excited-state double proton transfer reaction of 8-hydroxyquinoline along a hydrogen-bonded bridge

Yu-Hui Liu et al.

NEW JOURNAL OF CHEMISTRY (2017)

Add to Collection

Article Chemistry, Physical

Comparison of simplified sum-over-state expressions to calculate resonance Raman intensities including Franck-Condon and Herzberg-Teller effects

Julien Guthmuller

JOURNAL OF CHEMICAL PHYSICS (2016)

Add to Collection

Article Chemistry, Physical

Orientation hydrogen-bonding effect on vibronic spectra of isoquinoline in water solvent: Franck-Condon simulation and interpretation

Yu-Hui Liu et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Add to Collection

Article Chemistry, Physical

Modeling Solvent Broadening on the Vibronic Spectra of a Series of Coumarin Dyes. From Implicit to Explicit Solvent Models

Javier Cerezo et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Add to Collection

Article Chemistry, Physical

Equation of Motion for the Solvent Polarization Apparent Charges in the Polarizable Continuum Model: Application to Real-Time TDDFT

Stefano Corni et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2015)

Add to Collection

Article Chemistry, Physical

The Lineshape of the Electronic Spectrum of the Green Fluorescent Protein Chromophore, Part II: Solution Phase

Francisco J. Avila Ferrer et al.

CHEMPHYSCHEM (2014)

Add to Collection

Article Chemistry, Physical

Franck-Condon factors perturbed by damped harmonic oscillators: Solvent enhanced X 1Ag ⇆ A1B1u absorption and fluorescence spectra of perylene

Chen-Wen Wang et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Add to Collection

Article Chemistry, Physical

Franck-Condon simulation of vibrationally resolved optical spectra for zinc complexes of phthalocyanine and tetrabenzoporphyrin including the Duschinsky and Herzberg-Teller effects

Meiyuan Guo et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Add to Collection

Article Chemistry, Physical

Electron-Deficient Pyrimidine Adopted in Porphyrin Sensitizers: A Theoretical Interpretation of π-Spacers Leading to Highly Efficient Photo-to-Electric Conversion Performances in Dye-Sensitized Solar Cells

Meiyuan Guo et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2012)

Add to Collection

Article Chemistry, Physical

Solvated First-Principles Excited-State Charge-Transfer Dynamics with Time-Dependent Polarizable Continuum Model and Solvent Dielectric Relaxation

Phu D. Nguyen et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)

Add to Collection

Article Chemistry, Physical

Solvent effect on the absorption spectra of coumarin 120 in water: A combined quantum mechanical and molecular mechanical study

Tetsuya Sakata et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Add to Collection

Article Chemistry, Physical

Franck-Condon simulation of the A 1B2 → X 1A1 dispersed fluorescence spectrum of fluorobenzene and its rate of the internal conversion

Rongxing He et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Add to Collection

Article Chemistry, Physical

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

Francisco Jose Avila Ferrer et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Add to Collection

Article Spectroscopy

Electronic spectra and photophysics of the α-carboline (1-azacarbazole) monomer

Emilio Garcia-Fernandez et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2011)

Add to Collection

Article Chemistry, Physical

Theoretical treatment of anharmonic effect on molecular absorption, fluorescence spectra, and electron transfer

Chaoyuan Zhu et al.

CHEMICAL PHYSICS (2009)

Add to Collection

Article Chemistry, Physical

Ab initio studies of excited electronic state S2 of pyrazine and Franck-Condon simulation of its absorption spectrum

Rongxing He et al.

CHEMICAL PHYSICS LETTERS (2009)

Add to Collection

Article Chemistry, Physical

Anharmonic Franck-Condon Simulation of the Absorption and Fluorescence Spectra for the Low-Lying S1 and S2 Excited States of Pyridine

Huan Wang et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Add to Collection

Review Chemistry, Physical

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

Benedetta Mennucci et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Add to Collection

Review Chemistry, Physical

Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy

Taras Petrenko et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Add to Collection

Article Chemistry, Physical

Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution

Fabrizio Santoro et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Add to Collection

Correction Chemistry, Physical

Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (vol 126, pg 084509, 2007)

Fabrizio Santoro et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Add to Collection

Article Chemistry, Physical

Solvent effects on the UV-visible absorption spectrum of benzophenone in water: A combined Monte Carlo quantum mechanics study including solute polarization

Herbert C. Georg et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Add to Collection

Article Chemistry, Physical

Excited-state ab initio calculations and multidimensional Franck-Condon simulations on guanine

Igor Pugliesi et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

Add to Collection

Article Optics

Fluorescence and fluorescence excitation spectra of jet-cooled carbazole

N. A. Borisevich et al.

OPTICS AND SPECTROSCOPY (2006)

Add to Collection

Article Chemistry, Physical

Effects of anharmonicity on nonadiabatic electron transfer: A model

S Yeganeh et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Add to Collection

Article Chemistry, Physical

Solvent effects on the vibronic one-photon absorption profiles of dioxaborine heterocycles

YH Wang et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Add to Collection

Review Chemistry, Physical

Time-dependent density functional theory: Past, present, and future

K Burke et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Add to Collection

Article Chemistry, Physical

An efficient approach for the calculation of Franck-Condon integrals of large molecules

M Dierksen et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Add to Collection

Article Chemistry, Physical

Theory of solvent influence on reaction dynamics

AA Neufeld

JOURNAL OF CHEMICAL PHYSICS (2005)

Add to Collection

Article Chemistry, Physical

Franck-Condon simulation of the single vibronic level emission spectra of HSiF and DSiF including anharmonicity

DKW Mok et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Add to Collection

Article Chemistry, Physical

A different approach for calculating Franck-Condon factors including anharmonicity

JM Luis et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Add to Collection

Article Chemistry, Physical

First principles simulation of the UV absorption spectrum of ethylene using the vertical Franck-Condon approach

A Hazra et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Add to Collection

Article Chemistry, Physical

Dynamics of radiationless transitions in large molecular systems: A Franck-Condon-based method accounting for displacements and rotations of all the normal coordinates

R Borrelli et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Add to Collection

Article Chemistry, Physical

Computational method for calculating multidimensional Franck-Condon factors: Based on Sharp-Rosenstock's method

H Kikuchi et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Add to Collection

Article Chemistry, Physical

Electronic absorption spectra of neutral perylene (C20H12), terrylene (C30H16), and quaterrylene (C40H20) and their positive and negative ions:: Ne matrix-isolation spectroscopy and time-dependent density functional theory calculations

TM Halasinski et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2003)

Add to Collection

Article Chemistry, Physical

Bacteriochlorophyll a Franck-Condon factors for the S0→S1(Qy) transition

V Zazubovich et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2001)

Add to Collection

Article Chemistry, Physical

A practical method for the use of curvilinear coordinates in calculations of normal-mode-projected displacements and Duschinsky rotation matrices for large molecules

JR Reimers

JOURNAL OF CHEMICAL PHYSICS (2001)

Add to Collection

Article Chemistry, Physical

Time-dependent density functional theory for molecules in liquid solutions

M Cossi et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Add to Collection

Article Chemistry, Physical

A TDDFT study of the electronic spectrum of s-tetrazine in the gas-phase and in aqueous solution

C Adamo et al.

CHEMICAL PHYSICS LETTERS (2000)

Add to Collection

Article Chemistry, Physical

A new method of calculation of Franck-Condon factors which includes allowance for anharmonicity and the Duschinsky effect:: Simulation of the HeI photoelectron spectrum of ClO2

DKW Mok et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

Add to Collection

Article Chemistry, Physical

Solvent effect on vertical electronic transitions by the polarizable continuum model

M Cossi et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

Add to Collection

© Peeref 2019-2024. All rights reserved.