Dual Fluorescence of Octatetraene Hints at a Novel Type of Singlet-to-Singlet Thermally Activated Delayed Fluorescence Process

How Beneficial Is the Explicit Account of Doubly-Excited Configurations in Linear Response Theory?

(2021) Yevhen Horbatenko et al.   Journal of Chemical Theory and Computation

Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) as a Simple yet Accurate Method for Diradicals and Diradicaloids

(2021) Yevhen Horbatenko et al.   Journal of Chemical Theory and Computation

Optimization of Three State Conical Intersections by Adaptive Penalty Function Algorithm in Connection with the Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory Method (MRSF-TDDFT)

(2021) Yong Su Baek et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks

(2021) Sahil Gulania et al.   JOURNAL OF CHEMICAL PHYSICS

Impact of the Dynamic Electron Correlation on the Unusually Long Excited-State Lifetime of Thymine

(2021) Woojin Park et al.   Journal of Physical Chemistry Letters

Fast and Accurate Computation of Nonadiabatic Coupling Matrix Elements Using the Truncated Leibniz Formula and Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory

(2021) Seunghoon Lee et al.   Journal of Physical Chemistry Letters

Double electron-attachment equation-of-motion coupled-cluster methods with up to 4-particle–2-hole excitations: improved implementation and application to singlet–triplet gaps in ortho-, meta-, and para-benzyne isomers

(2021) Jun Shen et al.   MOLECULAR PHYSICS

Relief of excited-state antiaromaticity enables the smallest red emitter

(2021) Heechan Kim et al.   Nature Communications

Internal Conversion between Bright (11Bu+) and Dark (21Ag–) States in s-trans-Butadiene and s-trans-Hexatriene

(2021) Woojin Park et al.   Journal of Physical Chemistry Letters

Exploring Dyson’s Orbitals and Their Electron Binding Energies for Conceptualizing Excited States from Response Methodology

(2021) Vladimir Pomogaev et al.   Journal of Physical Chemistry Letters

Recent advances in ensemble density functional theory and linear response theory for strong correlation

(2021) Seunghoon Lee et al.   BULLETIN OF THE KOREAN CHEMICAL SOCIETY

Understanding and Designing Thermally Activated Delayed Fluorescence Emitters: Beyond the Energy Gap Approximation

(2020) Julien Eng et al.   CHEMICAL RECORD

Recent developments in the general atomic and molecular electronic structure system

(2020) Giuseppe M. J. Barca et al.   JOURNAL OF CHEMICAL PHYSICS

Recent Advances in Thermally Activated Delayed Fluorescent Polymer—Molecular Designing Strategies

(2020) Xia Yin et al.   Frontiers in Chemistry

Fast Overlap Evaluations for Nonadiabatic Molecular Dynamics Simulations: Applications to SF-TDDFT and TDDFT

(2019) Seunghoon Lee et al.   Journal of Chemical Theory and Computation

Vibrational Relaxation in Carotenoids as an Explanation for Their Rapid Optical Properties

(2019) Jan P. Götze   JOURNAL OF PHYSICAL CHEMISTRY B

Geodesic interpolation for reaction pathways

(2019) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT)

(2019) Seunghoon Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Conical Intersections in Organic Molecules: Benchmarking Mixed-Reference Spin–Flip Time-Dependent DFT (MRSF-TD-DFT) vs Spin–Flip TD-DFT

(2019) Seunghoon Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Performance Analysis and Optimization of Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) for Vertical Excitation Energies and Singlet–Triplet Energy Gaps

(2019) Yevhen Horbatenko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The theory of thermally activated delayed fluorescence for organic light emitting diodes

(2018) T. J. Penfold et al.   CHEMICAL COMMUNICATIONS

Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) reduced density matrix

(2018) Seunghoon Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Nonradiative Decay Channels for a Structurally-Distorted, Monostrapped BODIPY Derivative

(2018) Dumitru Sirbu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Time-dependent N-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium dimer and all-trans polyenes

(2017) Alexander Yu. Sokolov et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking the completely renormalised equation-of-motion coupled-cluster approaches for vertical excitation energies

(2015) Piotr Piecuch et al.   MOLECULAR PHYSICS

Doubly electron-attached and doubly ionised equation-of-motion coupled-cluster methods with full and active-space treatments of 4-particle–2-hole and 4-hole–2-particle excitations: the role of orbital choices

(2014) Jun Shen et al.   MOLECULAR PHYSICS

Communication: Existence of the doubly excited state that mediates the photoionization of azulene

(2013) Piotr Piecuch et al.   JOURNAL OF CHEMICAL PHYSICS

Doubly electron-attached and doubly ionized equation-of-motion coupled-cluster methods with 4-particle–2-hole and 4-hole–2-particle excitations and their active-space extensions

(2013) Jun Shen et al.   JOURNAL OF CHEMICAL PHYSICS

Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment

(2012) Mark A. Watson et al.   Journal of Chemical Theory and Computation

Highly efficient organic light-emitting diodes from delayed fluorescence

(2012) Hiroki Uoyama et al.   NATURE

Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran

(2012) Rachel Crespo-Otero et al.   THEORETICAL CHEMISTRY ACCOUNTS

Multireference coupled-cluster theory: The easy way

(2011) Monika Musiał et al.   JOURNAL OF CHEMICAL PHYSICS

Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory

(2011) Alexander A. Granovsky   JOURNAL OF CHEMICAL PHYSICS

Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation Energies

(2011) Georgios Fradelos et al.   Journal of Chemical Theory and Computation

Multireference Double Electron Attached Coupled Cluster Method with Full Inclusion of the Connected Triple Excitations: MR-DA-CCSDT

(2011) Monika Musiał et al.   Journal of Chemical Theory and Computation

Intramolecular Excimer Formation for Covalently Linked Boron Dipyrromethene Dyes

(2011) Mohammed A. H. Alamiry et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Left-eigenstate completely renormalized equation-of-motion coupled-cluster methods: Review of key concepts, extension to excited states of open-shell systems, and comparison with electron-attached and ionized approaches

(2009) Piotr Piecuch et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Ab Initio Multiple Spawning Dynamics of Excited Butadiene: Role of Charge Transfer

(2009) Benjamin G. Levine et al.   JOURNAL OF PHYSICAL CHEMISTRY A

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations†

(2009) Johannes Kästner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

New contributions to the photophysical model for all-trans-polyenesfrom ttbP4, a nonphotolabile octatetraene

(2008) Javier Catalán et al.   JOURNAL OF CHEMICAL PHYSICS