(Q35612140)

9 August 2017

title

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

1 reference

9 August 2017

main subject

infrared spectroscopy

1 reference

5

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10 June 2020

Mike Towrie

8

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10 June 2020

James Dowden

9

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10 June 2020

Nicholas A. Besley

10

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10 June 2020

author name string

Magnus W D Hanson-Heine

1

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10 June 2020

Alisdair Wriglesworth

2

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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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10 June 2020

Ian P Clark

7

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10 June 2020

Michael W George

11

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10 June 2020

language of work or name

English

0 references

publication date

1 April 2015

1 reference

Journal of Chemical Physics

9 August 2017

published in

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10 June 2020

volume

142

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10 June 2020

issue

15

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10 June 2020

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

1 reference

EDF2: A Density Functional for Predicting Molecular Vibrational Frequencies

21 January 2018

1 reference

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

21 January 2018

1 reference

Internally contracted multiconfiguration-reference configuration interaction calculations for excited states

21 January 2018

1 reference

Coupled cluster response functions

21 January 2018

1 reference

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

21 January 2018

1 reference

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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

1 reference

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

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

Assessment of a Coulomb-attenuated exchange-correlation energy functional

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

Adiabatic time-dependent density functional methods for excited state properties

21 January 2018

1 reference

Experimental and theoretical characterisation of phosphorescence from rhenium polypyridyl tricarbonyl complexes

21 January 2018

1 reference

An Evaluation of Harmonic Vibrational Frequency Scale Factors

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.4917311

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25903878%20AND%20SRC:MED&resulttype=core&format=json

10 June 2020

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