Unveiling the photophysics of thiourea from CASPT2/CASSCF potential energy surfaces and singlet/triplet excited state molecular dynamics simulations-Reference-Cited by-同舟云学术

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Unveiling the photophysics of thiourea from CASPT2/CASSCF potential energy surfaces and singlet/triplet excited state molecular dynamics simulations

Published:2019-03 Issue: Volume:1151 Page:36-42
ISSN:2210-271X
Container-title:Computational and Theoretical Chemistry
language:en
Short-container-title:Computational and Theoretical Chemistry

Author:

Aguilera-Porta Neus,Granucci Giovanni,Munoz-Muriedas Jordi,Corral Inés

Funder

Ministerio de Economía y Competitividad of Spain

Innovative Training Network-European Join Doctorate in Theoretical Chemistry and Computational Modelling

University of Pisa

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Biochemistry

Reference53 articles.

1. Structural and solvent effects evaluated from acidities measured in dimethyl sulfoxide and in the gas phase;Taft;Acc. Chem. Res.,1988

2. Urea vs. thiourea in anion recognition;Gómez;Org. Biomol. Chem.,2005

3. Electric properties of urea and thiourea;Pluta;J. Chem. Phys.,2001

4. Photochemistry of nucleic acid bases and their Thio- and Aza-analogues in solution;Pollum,2015

5. Photophysics and photochemistry of canonical nucleobases’ thioanalogs: from quantum mechanical studies to time resolved experiments;Arslancan;Molecules,2017

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1. An algorithm to correct for the CASSCF active space in multiscale QM / MM calculations based on geometry ensembles;International Journal of Quantum Chemistry;2020-11-12

2. Computational investigation of solvent polarity effect on the structure and properties of a (OC)4Cr-biscarbene complex in the singlet ground state and lowest singlet excited state;Journal of Molecular Liquids;2020-02

3. Theoretical Study of First Singlet Excited State of Para-Substituted Platinabenzene Complexes;Chemical Methodologies;2019-08-20

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