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- Yihan Shao, Zhengting Gan, +125 authors Jing Kong
- 2016

A summary of the technical advances that are incorporated in the fourth major release of the Q-CHEM quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation… (More)

- Nadezhda V Korovina, Saptaparna Das, +6 authors Mark E Thompson
- Journal of the American Chemical Society
- 2016

Singlet fission is a process in which a singlet exciton converts into two triplet excitons. To investigate this phenomenon, we synthesized two covalently linked 5-ethynyl-tetracene (ET) dimers with differing degrees of intertetracene overlap: BET-X, with large, cofacial overlap of tetracene π-orbitals, and BET-B, with twisted arrangement between tetracenes… (More)

Electronic structure aspects of singlet fission process are discussed. Correlated adiabatic wave functions of the bright singlet and dark multiexciton states of tetracene and pentacene dimers are analyzed in terms of their character (excitonic, charge-resonance, multiexciton). At short interfragment separation (3.5−4 Å), both multiexcitonic and singly… (More)

A simple three-state model for the dynamics of the singlet fission (SF) process is developed. The model facilitates the analysis of the relative significance of different factors, such as electronic energies, couplings, and the entropic contributions. The entropic contributions to the rates are important; they drive the SF process in endoergic cases (such… (More)

- Xintian Feng, Anna I Krylov
- Physical chemistry chemical physics : PCCP
- 2016

Electronic factors controlling singlet fission (SF) rates are investigated in covalently linked dimers of tetracene. Using covalent linkers, relative orientation of the individual chromophores can be controlled, maximizing the rates of SF. Structures with coplanar and staggered arrangements of tetracene moieties are considered. The electronic structure… (More)

- Evgeny Epifanovsky, Dmitry Zuev, Xintian Feng, Kirill Khistyaev, Yihan Shao, Anna I Krylov
- The Journal of chemical physics
- 2013

We present a general implementation of the resolution-of-the-identity (RI) and Cholesky decomposition (CD) representations of electron repulsion integrals within the coupled-cluster with single and double substitutions (CCSD) and equation-of-motion (EOM) family of methods. The CCSD and EOM-CCSD equations are rewritten to eliminate the storage of the largest… (More)

The effect of morphology on singlet fission (SF) efficiency was investigated by using a combination of high-level electronic structure methods and a simple three-state kinetic model. The calculations reproduce the observed differences in SF efficiency in different polymorphs of 1,3-diphenylisobenzofuran (DPBF) and 1,6-diphenyl1,3,5-hexatriene (DPH), as well… (More)

- Spiridoula Matsika, Xintian Feng, Anatoliy V Luzanov, Anna I Krylov
- The journal of physical chemistry. A
- 2014

The utility of the norms of one-particle density matrices, ∥γ∥, for understanding the trends in electronic properties is discussed. Using several model systems that are relevant in the context of singlet fission (butadiene, octatetraene, and ethylene dimer), the dependence of interstate properties (such as transition dipole moments and nonadiabatic… (More)

- Anatoliy V Luzanov, David Casanova, Xintian Feng, Anna I Krylov
- The Journal of chemical physics
- 2015

We extend excited-state structural analysis to quantify the charge-resonance and multi-exciton character in wave functions of weakly interacting chromophores such as molecular dimers. The approach employs charge and spin cumulants which describe inter-fragment electronic correlations in molecular complexes. We introduce indexes corresponding to the weights… (More)

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