Health & Energy from the Sun: a Computational Perspective

Articles (30 in this collection)

1. A qualitative model to identify non-radiative decay channels: the spiropyran as case study

   Authors (first, second and last of 6)

   • Marika Savarese
   • Umberto Raucci
   • Ilaria Ciofini

   • Content type: Regular Article
   • Published: 08 August 2016

   • Article: 211

   

2. Predicting light absorption properties of anthocyanidins in solution: a multi-level computational approach

   Authors

   • Ivo Cacelli
   • Alessandro Ferretti
   • Giacomo Prampolini

   • Content type: Regular Article
   • Published: 02 June 2016

   • Article: 156

   

3. The absorption and emission spectra in solution of oligothiophene-based push–pull biomarkers: a PCM/TD-DFT vibronic study

   Authors (first, second and last of 4)

   • Emiliano Stendardo
   • Francisco Avila Ferrer
   • Roberto Improta

   • Content type: Regular Article
   • Published: 17 May 2016

   • Article: 150

   

4. Comparing classical approaches with empirical or quantum-mechanically derived force fields for the simulation electronic lineshapes: application to coumarin dyes

   Authors

   • Javier Cerezo
   • Fabrizio Santoro
   • Giacomo Prampolini

   • Content type: Regular Article
   • Published: 05 May 2016

   • Article: 143

   

5. Experimental and density functional study on electronic structure and electronic circular dichroism of the phenylpyrazole insecticides enantiomers and the probable chiral catabolites

   Authors (first, second and last of 6)

   • Gao-Zhang Gou
   • Bo Zhou
   • Wei Liu

   • Content type: Regular Article
   • Published: 26 April 2016

   • Article: 137

   

6. Structural characteristics and photoinduced carrier behaviors of the mixed-phase BiVO₄: a first-principles theoretical study

   Authors

   • Lei Zhang
   • Ming-Gang Ju
   • WanZhen Liang

   • Content type: Regular Article
   • Published: 25 April 2016

   • Article: 134

   

7. Photoinduced electron transfer in a dichromophoric peptide: a numerical experiment

   Authors

   • Massimiliano Aschi
   • Marco D’Abramo
   • Andrea Amadei

   • Content type: Regular Article
   • Published: 23 April 2016

   • Article: 132

   

8. Astaxanthin interacting with metal clusters: free radical scavenger and photovoltaic materials

   Authors

   • Ana Martínez

   • Content type: Regular Article
   • Published: 19 April 2016

   • Article: 130

   

9. Tautomerization mechanism and spectral properties of porphyrin–glucose complexes as models of antibacterial material

   Authors (first, second and last of 4)

   • M. Isabel Menéndez
   • Ramón López
   • Gloria Cárdenas-Jirón

   • Content type: Regular Article
   • Published: 15 April 2016

   • Article: 122

   

10. Spectroscopic fingerprints of DNA/RNA pyrimidine nucleobases in third-order nonlinear electronic spectra

    Authors (first, second and last of 7)

    • Angelo Giussani
    • Javier Segarra-Martí
    • Marco Garavelli

    • Content type: Regular Article
    • Published: 13 April 2016

    • Article: 121

    

11. On the different strength of photoacids

    Authors (first, second and last of 7)

    • Paola Cimino
    • Umberto Raucci
    • Nadia Rega

    • Content type: Regular Article
    • Published: 11 April 2016

    • Article: 117

    

12. Optical absorption spectrum of the N3 solar cell sensitizer by second-order multireference perturbation theory

    Authors

    • Mariachiara Pastore
    • Filippo De Angelis
    • Celestino Angeli

    • Content type: Regular Article
    • Published: 02 April 2016

    • Article: 108

    

13. Fluorene-imidazole dyes excited states from first-principles calculations—Topological insights

    Authors (first, second and last of 6)

    • Thibaud Etienne
    • Hugo Gattuso
    • Eric A. Perpète

    • Content type: Regular Article
    • Published: 02 April 2016

    • Article: 111

    

14. Ultraviolet vision: photophysical properties of the unprotonated retinyl Schiff base in the Siberian hamster cone pigment

    Authors (first, second and last of 10)

    • Andrea Bonvicini
    • Baptiste Demoulin
    • Ivan Rivalta

    • Content type: Regular Article
    • Published: 02 April 2016

    • Article: 110

    

15. Vibrational fingerprint of the absorption properties of UiO-type MOF materials

    Authors (first, second and last of 7)

    • Andy Van Yperen-De Deyne
    • Kevin Hendrickx
    • Karen Hemelsoet

    • Content type: Regular Article
    • Published: 25 March 2016

    • Article: 102

    

16. Nile blue and Nile red optical properties predicted by TD-DFT and CASPT2 methods: static and dynamic solvent effects

    Authors

    • Marco Marazzi
    • Hugo Gattuso
    • Antonio Monari

    • Content type: Regular Article
    • Published: 19 February 2016

    • Article: 57

    

17. One- and two-photon activity of diketopyrrolopyrrole-Zn-porphyrin conjugates: linear and quadratic density functional response theory applied to model systems

    Authors

    • Md. Mehboob Alam
    • Chantal Daniel

    • Content type: Regular Article
    • Published: 01 February 2016

    • Article: 41

    

18. Investigating the role of the π-bridge characteristics in donor–π-spacer–acceptor type dyes for solar cell application: a theoretical study

    Authors (first, second and last of 5)

    • Bertrand Xerri
    • Frédéric Labat
    • Carlo Adamo

    • Content type: Regular Article
    • Published: 01 February 2016

    • Article: 40

    

19. Theoretical study on the excited-state π-stacking versus intermolecular hydrogen-transfer processes in the guanine–cytosine/cytosine trimer

    Authors (first, second and last of 4)

    • Antonio Francés-Monerris
    • Javier Segarra-Martí
    • Daniel Roca-Sanjuán

    • Content type: Regular Article
    • Published: 16 January 2016

    • Article: 31

    

20. 22π-Electrons [1.1.1.1.1] pentaphyrin as a new photosensitizing agent for water disinfection: experimental and theoretical characterization

    Authors (first, second and last of 5)

    • Marta E. Alberto
    • Clara Comuzzi
    • Nino Russo

    • Content type: Regular Article
    • Published: 12 January 2016

    • Article: 29

    

21. A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution

    Authors (first, second and last of 4)

    • Marta Olszówka
    • Rosario Russo
    • Chiara Cappelli

    • Content type: Regular Article
    • Published: 08 January 2016

    • Article: 27

    

22. Radiation damage in X-ray crystallography: a quantum-mechanical study of photoinduced defect formation in beeswax-analogue n-eicosane crystals

    Authors

    • Leonardo Bernasconi
    • José Brandao-Neto

    • Content type: Regular Article
    • Published: 08 January 2016

    • Article: 28

    

23. Permeability of 5-aminolevulinic acid oxime derivatives in lipid membranes

    Authors

    • Emma S. E. Eriksson
    • Edvin Erdtman
    • Leif A. Eriksson

    • Content type: Regular Article
    • Published: 07 January 2016

    • Article: 26

    

24. Describing excited states of [n]cycloparaphenylenes by hybrid and double-hybrid density functionals: from isolated to weakly interacting molecules

    Authors

    • J. C. Sancho-García
    • C. Adamo
    • A. J. Pérez-Jiménez

    • Content type: Regular Article
    • Published: 07 January 2016

    • Article: 25

    

25. Coumarin-based donor–π–acceptor organic dyes for a dye-sensitized solar cell: photophysical properties and electron injection mechanism

    Authors (first, second and last of 7)

    • Supawadee Namuangruk
    • Siriporn Jungsuttiwong
    • Masahiro Ehara

    • Content type: Regular Article
    • Published: 28 December 2015

    • Article: 14

    

26. Photophysical properties prediction of selenium- and tellurium-substituted thymidine as potential UVA chemotherapeutic agents

    Authors

    • Jenny Pirillo
    • Bruna Clara De Simone
    • Nino Russo

    • Content type: Regular Article
    • Published: 21 December 2015

    • Article: 8

    

27. Electronic and optical properties of the Au₂₂[1,8-bis(diphenylphosphino) octane]₆ nanoclusters disclosed by DFT and TD-DFT calculations

    Authors (first, second and last of 4)

    • Francesco Muniz-Miranda
    • Davide Presti
    • Alfonso Pedone

    • Content type: Regular Article
    • Published: 15 December 2015

    • Article: 5

    

28. Photoactivatable platinum(II) compounds: in search of novel anticancer drugs

    Authors

    • José P. Cerón-Carrasco
    • Denis Jacquemin

    • Content type: Regular Article
    • Published: 12 November 2015

    • Article: 146

    

29. Virtual eyes for technology and cultural heritage: towards computational strategy for new and old indigo-based dyes

    Authors (first, second and last of 4)

    • Vincenzo Barone
    • Malgorzata Biczysko
    • Andrea Pasti

    • Content type: Regular Article
    • Published: 11 November 2015

    • Article: 145

    

30. Validation of a computational protocol to simulate near IR phosphorescence spectra for Ru(II) and Ir(III) metal complexes

    Authors

    • Fanny Vazart
    • Camille Latouche

    • Content type: Regular Article
    • Published: 09 November 2015

    • Article: 144