Calculating singlet excited states: Comparison with fast time-resolved infrared spectroscopy of coumarins (Q35612140)

9 August 2017

Calculating singlet excited states: Comparison with fast time-resolved infrared spectroscopy of coumarins (English)

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9 August 2017

infrared spectroscopy

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5

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10 June 2020

Mike Towrie

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10 June 2020

James Dowden

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10 June 2020

Nicholas A. Besley

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10 June 2020

author name string

Magnus W D Hanson-Heine

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10 June 2020

Alisdair Wriglesworth

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10 June 2020

Maliha Uroos

3

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10 June 2020

James A Calladine

4

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10 June 2020

Michelle Hamilton

6

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Ian P Clark

7

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Michael W George

11

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10 June 2020

language of work or name

English

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publication date

1 April 2015

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Journal of Chemical Physics

9 August 2017

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10 June 2020

volume

142

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10 June 2020

issue

15

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page(s)

154119

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Investigating the calculation of anharmonic vibrational frequencies using force fields derived from density functional theory.

10 June 2020

cites work

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EDF2: A Density Functional for Predicting Molecular Vibrational Frequencies

21 January 2018

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Photochemical dihydrogen production using an analogue of the active site of [NiFe] hydrogenase

21 January 2018

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Internally contracted multiconfiguration-reference configuration interaction calculations for excited states

21 January 2018

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Coupled cluster response functions

21 January 2018

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The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties

21 January 2018

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21 January 2018

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Analytical time-dependent density functional derivative methods within the RI-J approximation, an approach to excited states of large molecules

21 January 2018

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Time-dependent density functional theory study on the electronic excited-state geometric structure, infrared spectra, and hydrogen bonding of a doubly hydrogen-bonded complex.

21 January 2018

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Resolving photo-induced twisted intramolecular charge transfer with vibrational anisotropy and TDDFT.

21 January 2018

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Structure of isolated xanthone in the T1 state obtained via combined UV/IR spectroscopy.

21 January 2018

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Photophysics of threaded sp-carbon chains: the polyyne is a sink for singlet and triplet excitation

21 January 2018

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Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes

21 January 2018

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Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals.

21 January 2018

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Assessment of a Coulomb-attenuated exchange-correlation energy functional

21 January 2018

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Calculating excited state properties using Kohn-Sham density functional theory.

21 January 2018

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Self-consistent field calculations of excited states using the maximum overlap method (MOM).

21 January 2018

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Locating multiple self-consistent field solutions: an approach inspired by metadynamics.

21 January 2018

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Influence of solvent and substituent on excited state characteristics of laser grade coumarin dyes

21 January 2018

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A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution.

21 January 2018

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Time-dependent density functional theory study on the absorption spectrum of Coumarin 102 and its hydrogen-bonded complexes.

21 January 2018

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Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies.

21 January 2018

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Understanding the photophysical properties of coumarin-based Pluronic-silica (PluS) nanoparticles by means of time-resolved emission spectroscopy and accurate TDDFT/stochastic calculations

21 January 2018

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Advances in methods and algorithms in a modern quantum chemistry program package.

21 January 2018

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Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

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Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes

21 January 2018

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Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation.

21 January 2018

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Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields

21 January 2018

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Adiabatic time-dependent density functional methods for excited state properties

21 January 2018

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Experimental and theoretical characterisation of phosphorescence from rhenium polypyridyl tricarbonyl complexes

21 January 2018

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An Evaluation of Harmonic Vibrational Frequency Scale Factors

21 January 2018

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21 January 2018

Identifiers

DOI

10.1063/1.4917311

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10 June 2020

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