Pretraga

Pretražite po imenu i prezimenu autora, mentora, urednika, prevoditelja

Napredna pretraga

Pregled bibliografske jedinice broj: 1043134

Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods

Ratcliff, Laura E.; Grisanti, Luca; Genovese, Luigi; Deutsch, Thierry; Neumann, Tobias; Danilov, Denis; Wenzel, Wolfgang; Beljonne, David; Cornil, Jérôme
Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods // Journal of Chemical Theory and Computation, 11 (2015), 5; 2077-2086 doi:10.1021/acs.jctc.5b00057 (međunarodna recenzija, članak, znanstveni)

CROSBI ID: 1043134 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods

Autori
Ratcliff, Laura E. ; Grisanti, Luca ; Genovese, Luigi ; Deutsch, Thierry ; Neumann, Tobias ; Danilov, Denis ; Wenzel, Wolfgang ; Beljonne, David ; Cornil, Jérôme

Izvornik
Journal of Chemical Theory and Computation (1549-9618) 11 (2015), 5; 2077-2086

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
DFT ; charge transport ;

Sažetak
A fast and accurate scheme has been developed to evaluate two key molecular parameters (on-site energies and transfer integrals) that govern charge transport in organic supramolecular architecture devices. The scheme is based on a constrained density functional theory (CDFT) approach implemented in the linear-scaling BigDFT code that exploits a wavelet basis set. The method has been applied to model disordered structures generated by force-field simulations. The role of the environment on the transport parameters has been taken into account by building large clusters around the active molecules involved in the charge transfer.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija



POVEZANOST RADA

Profili:

Avatar Url Luca Grisanti (autor)

Poveznice na cjeloviti tekst rada:

doi

Citiraj ovu publikaciju:

Ratcliff, Laura E.; Grisanti, Luca; Genovese, Luigi; Deutsch, Thierry; Neumann, Tobias; Danilov, Denis; Wenzel, Wolfgang; Beljonne, David; Cornil, Jérôme
Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods // Journal of Chemical Theory and Computation, 11 (2015), 5; 2077-2086 doi:10.1021/acs.jctc.5b00057 (međunarodna recenzija, članak, znanstveni)
Ratcliff, L., Grisanti, L., Genovese, L., Deutsch, T., Neumann, T., Danilov, D., Wenzel, W., Beljonne, D. & Cornil, J. (2015) Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods. Journal of Chemical Theory and Computation, 11 (5), 2077-2086 doi:10.1021/acs.jctc.5b00057.
@article{article, author = {Ratcliff, Laura E. and Grisanti, Luca and Genovese, Luigi and Deutsch, Thierry and Neumann, Tobias and Danilov, Denis and Wenzel, Wolfgang and Beljonne, David and Cornil, J\'{e}r\^{o}me}, year = {2015}, pages = {2077-2086}, DOI = {10.1021/acs.jctc.5b00057}, keywords = {DFT, charge transport, }, journal = {Journal of Chemical Theory and Computation}, doi = {10.1021/acs.jctc.5b00057}, volume = {11}, number = {5}, issn = {1549-9618}, title = {Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods}, keyword = {DFT, charge transport, } }
@article{article, author = {Ratcliff, Laura E. and Grisanti, Luca and Genovese, Luigi and Deutsch, Thierry and Neumann, Tobias and Danilov, Denis and Wenzel, Wolfgang and Beljonne, David and Cornil, J\'{e}r\^{o}me}, year = {2015}, pages = {2077-2086}, DOI = {10.1021/acs.jctc.5b00057}, keywords = {DFT, charge transport, }, journal = {Journal of Chemical Theory and Computation}, doi = {10.1021/acs.jctc.5b00057}, volume = {11}, number = {5}, issn = {1549-9618}, title = {Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods}, keyword = {DFT, charge transport, } }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE

Citati:

    Altmetrijski pokazatelji:


    Podijeli:





    Contrast
    Increase Font
    Decrease Font
    Dyslexic Font
    CROSBI koristi kolačiće (cookies) kako bi poboljšao funkcionalnost stranice.