Pregled bibliografske jedinice broj: 1215392
Polarizable Embedded RI-CC2 Method for Two-Photon Absorption Calculations
Polarizable Embedded RI-CC2 Method for Two-Photon Absorption Calculations // Journal of Chemical Theory and Computation, 11 (2015), 8; 3669-3678 doi:10.1021/acs.jctc.5b00496 (međunarodna recenzija, članak, znanstveni)
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Naslov
Polarizable Embedded RI-CC2 Method for Two-Photon
Absorption Calculations
Autori
Hršak, Dalibor ; Marefat Khah, Alireza ; Christiansen, Ove ; Hättig, Christof
Izvornik
Journal of Chemical Theory and Computation (1549-9618) 11
(2015), 8;
3669-3678
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
Chemical calculations, Excited states, Genetics, Mathematical methods, Molecules
Sažetak
We present a novel polarizable embedded resolution-of- identity coupled cluster singles and approximate doubles (PERI-CC2) method for calculation of two-photon absorption (TPA) spectra of large molecular systems. The method was benchmarked for three types of systems: a water-solvated molecule of formamide, a uracil molecule in aqueous solution, and a set of mutants of the channelrhodopsin (ChR) protein. The first test case shows that the PERI-CC2 method is in excellent agreement with the PE-CC2 method and in good agreement with the PE-CCSD method. The uracil test case indicates that the effects of hydrogen bonding on the TPA of a chromophore with the nearest environment is well-described with the PERI-CC2 method. Finally, the ChR calculation shows that the PERI-CC2 method is well-suited and efficient for calculations on proteins with medium-sized chromophores.
Izvorni jezik
Engleski
Citiraj ovu publikaciju:
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
