(Q47812090)

English

New insight into the potential energy landscape and relaxation pathways of photoexcited aniline from CASSCF and XMCQDPT2 electronic structure calculations.

scientific article published in February 2014

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scholarly article

1 reference

Europe PubMed Central

5 February 2018

http://europepmc.org/abstract/MED/24402516

New insight into the potential energy landscape and relaxation pathways of photoexcited aniline from CASSCF and XMCQDPT2 electronic structure calculations. (English)

1 reference

Europe PubMed Central

5 February 2018

http://europepmc.org/abstract/MED/24402516

energy landscape

1 reference

based on heuristic

inferred from title

potential energy

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author name string

Matthieu Sala

1

1 reference

Europe PubMed Central

5 February 2018

http://europepmc.org/abstract/MED/24402516

Oliver M Kirkby

2

1 reference

Europe PubMed Central

5 February 2018

http://europepmc.org/abstract/MED/24402516

Stéphane Guérin

3

1 reference

Europe PubMed Central

5 February 2018

http://europepmc.org/abstract/MED/24402516

Helen H Fielding

4

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Europe PubMed Central

5 February 2018

http://europepmc.org/abstract/MED/24402516

language of work or name

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publication date

1 February 2014

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Europe PubMed Central

5 February 2018

http://europepmc.org/abstract/MED/24402516

Physical Chemistry Chemical Physics

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Europe PubMed Central

5 February 2018

http://europepmc.org/abstract/MED/24402516

16

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Europe PubMed Central

5 February 2018

http://europepmc.org/abstract/MED/24402516

7

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Europe PubMed Central

5 February 2018

http://europepmc.org/abstract/MED/24402516

3122-3133

1 reference

Europe PubMed Central

5 February 2018

http://europepmc.org/abstract/MED/24402516

Molecular structures and vibrations of m-methylaniline in the S0 and S1 states studied by laser induced fluorescence spectroscopy and ab initio calculations.

1 reference

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Unraveling ultrafast dynamics in photoexcited aniline.

1 reference

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21 January 2018

Dynamical insights into (1)pi sigma(*) state mediated photodissociation of aniline.

1 reference

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Extended multi-configuration quasi-degenerate perturbation theory: the new approach to multi-state multi-reference perturbation theory

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Excited-state potential energy surface for the photophysics of adenine

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Ultrafast internal conversion of excited cytosine via the lowest pipi electronic singlet state

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Potential Energy Landscape of the Electronic States of the GFP Chromophore in Different Protonation Forms: Electronic Transition Energies and Conical Intersections.

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Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model.

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Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods

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Femtosecond Raman spectra of cis-stilbene and trans-stilbene with isotopomers in solution

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Pi sigma* excited states in molecular photochemistry.

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Time-dependent quantum wave-packet description of the 1pi sigma* photochemistry of pyrrole.

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Photochemistry of pyrrole: time-dependent quantum wave-packet description of the dynamics at the 1pi sigma*-S0 conical intersections

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Time-dependent quantum wave-packet description of the 1pi sigma* photochemistry of phenol

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General atomic and molecular electronic structure system

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Automatic generation of active coordinates for quantum dynamics calculations: application to the dynamics of benzene photochemistry

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Controlling S1/S0 decay and the balance between photochemistry and photostability in benzene: a direct quantum dynamics study

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A model Hamiltonian to simulate the complex photochemistry of benzene II.

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Competing ultrafast intersystem crossing and internal conversion in the "channel 3" region of benzene.

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Quantum dynamics study of the competing ultrafast intersystem crossing and internal conversion in the "channel 3" region of benzene

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Ab initio characterization of the conical intersections involved in the photochemistry of phenol.

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Ab initio studies on the radiationless decay mechanisms of the lowest excited singlet states of 9H-adenine

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Controlling the mechanism of fulvene S(1)/S(0) decay: switching off the stepwise population transfer

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How the conical intersection seam controls chemical selectivity in the photocycloaddition of ethylene and benzene

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Ground and excited state CASPT2 geometry optimizations of small organic molecules

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Computation of conical intersections by using perturbation techniques

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Optimizing conical intersections without derivative coupling vectors: application to multistate multireference second-order perturbation theory (MS-CASPT2).

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Theoretical study of the photochemical generation of triplet acetophenone.

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Photoisomerization of Stilbene: The Detailed XMCQDPT2 Treatment

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Benchmarks for 0-0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data.

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A theoretical study of aniline and some derivatives in their ground states

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Excited state direct dynamics of benzene with reparameterized multi-reference semiempirical configuration interaction methods

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Time-resolved photoelectron spectroscopy from first principles: Excited state dynamics of benzene

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Electronic structures, vibrational spectra, and revised assignment of aniline and its radical cation: Theoretical study

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21 January 2018

Identifiers

10.1039/C3CP54418D

1 reference

Europe PubMed Central

5 February 2018

http://europepmc.org/abstract/MED/24402516

1 reference

Europe PubMed Central

5 February 2018

http://europepmc.org/abstract/MED/24402516

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