Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States-Reference-Cited by-同舟云学术

Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States

Published:2014-07-30 Issue:9 Volume:10 Page:4014-4024
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ronca Enrico¹²,Angeli Celestino³,Belpassi Leonardo¹,De Angelis Filippo¹,Tarantelli Francesco¹²,Pastore Mariachiara¹

Affiliation:

1. Istituto CNR di Scienze e Tecnologie Molecolari, via Elce di Sotto 8, I-06123, Perugia, Italy

2. Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, via Elce di Sotto 8, I-06123, Perugia, Italy

3. Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Ferrara, via Borsari 46, I-44100, Ferrara, Italy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct5004675

Reference111 articles.

1. Charge separation and charge delocalization identified in long-living states of photoexcited DNA

2. Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations

3. Sequence-independent and rapid long-range charge transfer through DNA

4. Wire-like charge transport at near constant bridge energy through fluorene oligomers

5. Long-range electron transfer

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