Non-Degenerate Two-Photon Absorption of Fluorescent Protein Chromophores DOI
Ismael A. Elayan, Alex Brown

The Journal of Physical Chemistry A, Journal Year: 2024, Volume and Issue: 128(36), P. 7511 - 7523

Published: Aug. 28, 2024

Two-photon absorption (2PA), where a pair of photons are absorbed simultaneously, is recognized as potent bioimaging technique, which depends on the quantified 2PA probability, defined cross-section (σ

Language: Английский

Comment on: “Toward Accurate Two-Photon Absorption Spectrum Simulations: Exploring the Landscape beyond the Generalized Gradient Approximation” DOI
Robin Grotjahn, Filipp Furche

The Journal of Physical Chemistry Letters, Journal Year: 2024, Volume and Issue: 15(23), P. 6237 - 6240

Published: June 13, 2024

A recent benchmark study of two-photon absorption (2PA) strengths using meta-generalized gradient approximation (MGGA) exchange-correlation functionals by Ahmadzadeh, Li, Rinkevicius, Norman, and Zaleśny (ALRNZ24) [

Language: Английский

Citations

5
Effect of terminal substituents on intramolecular charge transfer in one- and two-photon absorption of zinc phthalocyanine derivatives DOI
Ding Zhang, Yaochuan Wang,

Haoran Ni

et al.

Journal of Photochemistry and Photobiology A Chemistry, Journal Year: 2024, Volume and Issue: 457, P. 115918 - 115918

Published: July 28, 2024

Language: Английский

Citations

4
Effect of reverse conjugated structure on charge transfer and photoabsorption characteristics of multi-branched molecules DOI
Ding Zhang, Yaochuan Wang,

Haoran Ni

et al.

Chemical Physics Letters, Journal Year: 2024, Volume and Issue: unknown, P. 141662 - 141662

Published: Sept. 1, 2024

Language: Английский

Citations

4
Computational insights into two-photon absorption of centrosymmetric organoboron complexes DOI
Bramantya Bramantya, Borys Ośmiałowski, Robert Zaleśny

et al.

Chemical Physics Letters, Journal Year: 2025, Volume and Issue: unknown, P. 141907 - 141907

Published: Jan. 1, 2025

Language: Английский

Citations

0
On the performance of QTP functionals applied to second-order response properties DOI
Rodrigo A. Mendes, Zachary W. Windom, Hyunsik Kim

et al.

The Journal of Chemical Physics, Journal Year: 2025, Volume and Issue: 162(5)

Published: Feb. 3, 2025

Correlated orbital theory (COT) is an exact one-particle treatment that adds essential electron correlation into its molecular orbitals, potentially reducing correlated treatments of response properties to coupled-perturbed Hartree–Fock- or Kohn–Sham-like calculations. Such a computation vastly simpler than the usual ab initio approach would add typically with EOM-CC after perturbed mean-field solution. The question then is, how well can this be accomplished via Quantum Theory Project (QTP) exchange–correlation (XC) functionals are meant emulate rigorous COT framework? This paper addresses for by making comparisons between such orbital-specific calculations and those from well-correlated solutions static polarizabilities, nuclear magnetic resonance coupling constants, chemical shifts. simple version provides accurate realization results, but now in mode facilitates orbital-by-orbital interpretation. Here, we compare 33 XC different Jacob’s ladder rungs always against EOM-CCSD results. Thus, smallest mean absolute deviation polarizability comes LC-QTP XC, 0.28 a.u. Regarding total spin–spin QTP01 performs best, %Error = 10.63% (QTP02 second third best). Finally, stood out shift analysis was TPSS0, which presented best result majority However, considering overall performances based on linear fitting all isotope data points, five recommended study: ωB97X, QTP00, QTP01, QTP02, presenting R2 0.96.

Language: Английский

Citations

0
Simulations of Two-Photon Absorption Spectra of Fluorescent Dyes: The Impact of Non-Condon Effects DOI Creative Commons
Rudraditya Sarkar, Carmelo Naim, Karan Ahmadzadeh

et al.

Journal of Chemical Theory and Computation, Journal Year: 2025, Volume and Issue: unknown

Published: March 26, 2025

Computer simulations play a pivotal role in interpreting experimental two-photon absorption (2PA) spectra. One of the key aspects simulation these spectra is to take into account vibrational fine structure bands electronic This typically done by employing Franck–Condon (FC) term and low-order terms Herzberg–Teller (HT) expansion. In this work, we present systematic study first-order HT effects on vibronic π → π* 2PA 13 common fluorophores. We begin evaluating performance several density functional approximations (DFAs) against second-order coupled cluster singles doubles model (CC2) for reproducing transition moments their first- derivatives with respect normal modes vibration set six donor–acceptor molecules. Our findings reveal that most DFAs produce inaccurate values derivatives, exception LC-BLYP functionals range–separation parameters 0.33 0.47. Although underestimate contribution total intensities bands, they offer reasonable qualitative reproduction reference further explore fluorescent chromophores, finding contributions are secondary FC effects, leading small shifts wavelengths peaks, minimal changes intensities. Additionally, adiabatic Hessian, vertical gradient models assessed. The general agreement among confirms harmonic approximation suitable studying selected

Language: Английский

Citations

0
The influence of π-conjugated bridge on photoabsorption and charge transfer characteristics of Diketo-Pyrrolo-Pyrrole derivatives DOI

Haoran Ni,

Yaochuan Wang, Ding Zhang

et al.

Journal of Molecular Graphics and Modelling, Journal Year: 2025, Volume and Issue: unknown, P. 109037 - 109037

Published: March 1, 2025

Language: Английский

Citations

0
Two-Photon Absorption Strengths of Small Molecules: Reference CC3 Values and Benchmarks DOI
Carmelo Naim, Robert Zaleśny, Denis Jacquemin

et al.

Journal of Chemical Theory and Computation, Journal Year: 2024, Volume and Issue: 20(20), P. 9093 - 9106

Published: Oct. 7, 2024

We present a large dataset of highly accurate two-photon transition strengths (δTPA) determined for standard small molecules. Our reference values have been calculated using the quadratic response implementation third-order coupled cluster method including iterative triples (Q-CC3). The aug-cc-pVTZ atomic basis set is used molecules with up to five non-hydrogen atoms, while larger are assessed aug-cc-pVDZ; differences due sets discussed. This dataset, encompassing 82 singlet transitions various characters (Rydberg, valence, and double excitations), enables comprehensive benchmark smaller alternative wavefunction methods when Q-CC3 calculations become beyond reach as well time-dependent density functional theory (TD-DFT) approaches. evaluated include equation-of-motion CCSD approximations, Q-CC2, second-order algebraic diagrammatic construction in its intermediate state representation (I-ADC2). In TD-DFT framework, commonly exchange–correlation functionals evaluted. extensive analysis provides quantitative assessment these methods, revealing how different system sizes, intensities, types affect their performances.

Language: Английский

Citations

3
Theoretical study on one- and two-photon absorption properties of several axially substituted titanium phthalocyanine derivatives DOI
Ding Zhang, Yaochuan Wang,

Haoran Ni

et al.

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: unknown, P. 113732 - 113732

Published: Dec. 1, 2024

Language: Английский

Citations

2
Tuning Two-Photon Absorption in Rhodopsin Chromophore via Backbone Modification: The Story Told by CC2 and TD-DFT DOI Creative Commons
Saruti Sirimatayanant, Tadeusz Andruniów

Journal of Chemical Theory and Computation, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 13, 2024

We investigate here a systematic way to tune two-photon transition strengths (δ

Language: Английский

Citations

1