Singlet–triplet gaps in polyacenes: a delicate balance between dynamic and static correlations investigated by spin–flip methods

Recent Highlights and Perspectives on Acene Based Molecules and Materials

(2014) Qun Ye et al.   CHEMISTRY OF MATERIALS

Perturbative approximation to hybrid equation of motion coupled cluster/effective fragment potential method

(2014) Debashree Ghosh   JOURNAL OF CHEMICAL PHYSICS

Dissecting the Effect of Morphology on the Rates of Singlet Fission: Insights from Theory

(2014) Xintian Feng et al.   Journal of Physical Chemistry C

Seeking Small Molecules for Singlet Fission: A Heteroatom Substitution Strategy

(2014) Tao Zeng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Low-Lying Electronic States of Pentacene and Their Roles in Singlet Fission

(2014) Tao Zeng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

A transferable model for singlet-fission kinetics

(2014) Shane R. Yost et al.   Nature Chemistry

Recent Advances in Singlet Fission

(2013) Millicent B. Smith et al.   Annual Review of Physical Chemistry

Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods

(2013) Achintya Kumar Dutta et al.   JOURNAL OF CHEMICAL PHYSICS

Signature of Singlet Open-Shell Character on the Optically Allowed Singlet Excitation Energy and Singlet–Triplet Energy Gap

(2013) Takuya Minami et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Fundamental of Diradical-Character-Based Molecular Design for Singlet Fission

(2013) Takuya Minami et al.   Journal of Physical Chemistry Letters

External Quantum Efficiency Above 100% in a Singlet-Exciton-Fission-Based Organic Photovoltaic Cell

(2013) D. N. Congreve et al.   SCIENCE

General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks

(2012) Yves A. Bernard et al.   JOURNAL OF CHEMICAL PHYSICS

Restricted active space spin-flip configuration interaction: Theory and examples for multiple spin flips with odd numbers of electrons

(2012) Paul M. Zimmerman et al.   JOURNAL OF CHEMICAL PHYSICS

The Density Matrix Renormalization Group in Quantum Chemistry

(2011) Garnet Kin-Lic Chan et al.   Annual Review of Physical Chemistry

Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO

(2011) K. Lopata et al.   Journal of Chemical Theory and Computation

Diradical Character View of Singlet Fission

(2011) Takuya Minami et al.   Journal of Physical Chemistry Letters

Photogeneration of Octacene and Nonacene

(2010) Christina Tönshoff et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Singlet Fission

(2010) Millicent B. Smith et al.   CHEMICAL REVIEWS

Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism

(2010) Arie Landau et al.   JOURNAL OF CHEMICAL PHYSICS

Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory

(2010) Bryan M. Wong et al.   Journal of Chemical Theory and Computation

High Triplet Yield from Singlet Fission in a Thin Film of 1,3-Diphenylisobenzofuran

(2010) Justin C. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Singlet fission in pentacene through multi-exciton quantum states

(2010) Paul M. Zimmerman et al.   Nature Chemistry

Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples

(2009) David Casanova et al.   JOURNAL OF CHEMICAL PHYSICS

A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes

(2009) B. Hajgató et al.   JOURNAL OF CHEMICAL PHYSICS

Singlet Exciton Fission for Solar Cell Applications: Energy Aspects of Interchromophore Coupling†

(2009) Eric C. Greyson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Restricted active space spin-flip configuration interaction approach: theory, implementation and examples

(2009) David Casanova et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions

(2008) Prashant U. Manohar et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene

(2008) Debashree Ghosh et al.   JOURNAL OF CHEMICAL PHYSICS