Franck–Condon factors—Computational approaches and recent developments

Analysis of the A∼–X∼ electronic transition of the 2,1-hydroxypropylperoxy radical using cavity ringdown spectroscopy

(2012) Neal D. Kline et al.   CHEMICAL PHYSICS LETTERS

Modelling the circularly and linearly polarised spectrum of [Ni(en)3]2+

(2012) Adam J. Bridgeman et al.   DALTON TRANSACTIONS

Tuning Wavefunction Mixing in Push-Pull Molecules: From Neutral to Zwitterionic Compounds

(2012) Amedeo Capobianco et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

What Is the Best DFT Functional for Vibronic Calculations? A Comparison of the Calculated Vibronic Structure of the S1–S0 Transition of Phenylacetylene with Cavity Ringdown Band Intensities

(2012) Gary V. Lopez et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Generating Function Approach to the Calculation of Spectral Band Shapes of Free-Base Chlorin Including Duschinsky and Herzberg–Teller Effects

(2012) Raffaele Borrelli et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum dynamics of electron-transfer reactions: photoinduced intermolecular electron transfer in a porphyrin–quinone complex

(2012) Raffaele Borrelli et al.   MOLECULAR PHYSICS

Vibrationally resolved circular dichroism spectra of a molecule with isotopically engendered chirality

(2012) Na Lin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Franck–Condon factors in curvilinear coordinates: the photoelectron spectrum of ammonia

(2012) Amedeo Capobianco et al.   THEORETICAL CHEMISTRY ACCOUNTS

ON ESTIMATING INTERSTELLAR POLYCYCLIC AROMATIC HYDROCARBON ABUNDANCES WITH CALCULATED OSCILLATOR STRENGTHS

(2011) Xiaofeng Tan et al.   ASTROPHYSICAL JOURNAL

Protonated salicylaldehyde: Electronic properties

(2011) Ivan Alata et al.   CHEMICAL PHYSICS

Vacuum ultraviolet mass-analyzed threshold ionization spectroscopy of methylcyclohexane in the supersonic jet

(2011) Songhee Han et al.   CHEMICAL PHYSICS LETTERS

Application of time-independent cumulant expansion to calculation of Franck–Condon profiles for large molecular systems

(2011) Joonsuk Huh et al.   FARADAY DISCUSSIONS

Description of the geometric and electronic structures responsible for the photoelectron spectrum of FeO4−

(2011) Van Tan Tran et al.   JOURNAL OF CHEMICAL PHYSICS

Photoelectron spectra of dihalomethyl anions: Testing the limits of normal mode analysis

(2011) Kristen M. Vogelhuber et al.   JOURNAL OF CHEMICAL PHYSICS

Matrix elements of doubly degenerate vibrations and the Herzberg–Teller series

(2011) W.L. Smith   JOURNAL OF MOLECULAR SPECTROSCOPY

Electronic Transition Moment for the 000Band of the à ← X̃ Transition in the Ethyl Peroxy Radical

(2011) Dmitry Melnik et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The temperature dependence of radiationless transition rates from ab initio computations

(2011) Raffaele Borrelli et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Ã-X̃ absorption of vinoxy radical revisited: Normal and Herzberg–Teller bands observed via cavity ringdown spectroscopy

(2010) Phillip S. Thomas et al.   JOURNAL OF CHEMICAL PHYSICS

Vibronic Analysis of the S1−S0Transition of Phenylacetylene Using Photoelectron Imaging and Spectral Intensities Derived from Electronic Structure Calculations

(2010) Chih-Hsuan Chang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theory of Excited State Decays and Optical Spectra: Application to Polyatomic Molecules

(2010) Yingli Niu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Observation of the Ã−X̃ Electronic Transition of the β-Hydroxyethylperoxy Radical

(2010) Rabi Chhantyal-Pun et al.   Journal of Physical Chemistry Letters

Tri-N-annulated Hexarylene: An Approach to Well-Defined Graphene Nanoribbons with Large Dipoles

(2010) Yan Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Duschinsky mixing between four non-totally symmetric normal coordinates in the S1–S0 vibronic structure of (E)-phenylvinylacetylene: a quantitative analysis

(2010) Christian W. Müller et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Charge-Transfer Band of an Oxidized Watson-Crick Guanosine-Cytidine Complex

(2009) Amedeo Capobianco et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Towards “ab-initio” Computations of Electron Transfer Rates: the Early Electron Transfer Steps in Bacterial Photosynthetic Reaction Centers

(2009) Andrea Peluso   CURRENT ORGANIC CHEMISTRY

Theoretical Study of Internal Conversion Decay Rates Associated with the Three Lowest Singlet Electronic States in Pyrazine

(2009) Reza Islampour et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Revealing Excited State Interactions by Quantum-Chemical Modeling of Vibronic Activities: The R2PI Spectrum of Adenine†

(2009) Irene Conti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photoelectron Spectrum of Ammonia, a Test Case for the Calculation of Franck−Condon Factors in Molecules Undergoing Large Geometrical Displacements upon Photoionization†

(2009) Andrea Peluso et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electronically excited states of protonated aromatic molecules: benzaldehyde

(2009) I. Alata et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modeling the Vibronic Spectra of Transition Metal Complexes: The Ligand-Field Spectrum of [PtCl4]2−

(2008) Adam J. Bridgeman   INORGANIC CHEMISTRY

The electron photodetachment spectrum of c-C4F8−: A test case for the computation of Franck-Condon factors of highly flexible molecules

(2008) Raffaele Borrelli et al.   JOURNAL OF CHEMICAL PHYSICS

High resolution and low-temperature photoelectron spectroscopy of an oxygen-linked fullerene dimer dianion: C120O2−

(2008) Xue-Bin Wang et al.   JOURNAL OF CHEMICAL PHYSICS