Calculation of spin–orbit couplings using RASCI spinless one-particle density matrices: Theory and applications

Spin–Orbit Matrix Elements for a Combined Spin-Flip and IP/EA approach

(2020) Oinam Romesh Meitei et al.   Journal of Chemical Theory and Computation

Multiexcitonic Triplet Pair Generation in Oligoacene Dendrimers as Amorphous Solid‐state Miniatures

(2020) Juno Kim et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Charge transfer via spin flip configuration interaction: Benchmarks and application to singlet fission

(2020) Hanjie Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

From orbitals to observables and back

(2020) Anna I. Krylov   JOURNAL OF CHEMICAL PHYSICS

Equation-of-Motion Coupled-Cluster Theory to Model L-Edge X-ray Absorption and Photoelectron Spectra

(2020) Marta L. Vidal et al.   Journal of Physical Chemistry Letters

Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics

(2019) Bernardo de Souza et al.   Journal of Chemical Theory and Computation

New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

(2019) Marta L. Vidal et al.   Journal of Chemical Theory and Computation

Singlet fission in spiroconjugated dimers

(2019) María E. Sandoval-Salinas et al.   JOURNAL OF CHEMICAL PHYSICS

General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions

(2019) Pavel Pokhilko et al.   JOURNAL OF CHEMICAL PHYSICS

Quantitative El-Sayed Rules for Many-Body Wave Functions from Spinless Transition Density Matrices

(2019) Pavel Pokhilko et al.   Journal of Physical Chemistry Letters

Single‐reference coupled cluster methods for computing excitation energies in large molecules: The efficiency and accuracy of approximations

(2019) Róbert Izsák   Wiley Interdisciplinary Reviews-Computational Molecular Science

[6]Cyclo-para-phenylmethine: An Analog of Benzene Showing Global Aromaticity and Open-Shell Diradical Character

(2019) Zhengtao Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Spin-Vibronic Mechanism for Intersystem Crossing

(2018) Thomas J. Penfold et al.   CHEMICAL REVIEWS

Theoretical Modeling of Singlet Fission

(2018) David Casanova   CHEMICAL REVIEWS

The Intricate Case of Tetramethyleneethane: A Full Configuration Interaction Quantum Monte Carlo Benchmark and Multireference Coupled Cluster Studies

(2018) Libor Veis et al.   Journal of Chemical Theory and Computation

Linker-Dependent Singlet Fission in Tetracene Dimers

(2018) Nadezhda V. Korovina et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enacting Two-Electron Transfer from a Double-Triplet State of Intramolecular Singlet Fission

(2018) Hyungjun Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers

(2018) A. Pérez-Guardiola et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Macrocyclic Polyradicaloids with Unusual Super-ring Structure and Global Aromaticity

(2018) Chunchen Liu et al.   Chem

Ligand-Induced Reductive Elimination of Ethane from Azopyridine Palladium Dimethyl Complexes

(2018) Andrey E. Rudenko et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P)

(2018) Pavel Pokhilko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Singlet Fission in Perylenediimide Dimers

(2018) Marwa H. Farag et al.   Journal of Physical Chemistry C

[n]Cyclo-para-biphenylmethine Polyradicaloids: [n]Annulene Analogs and Unusual Valence Tautomerization

(2018) Yong Ni et al.   Chem

Recovering dynamic correlation in spin flip configuration interaction through a difference dedicated approach

(2017) Alan D. Chien et al.   JOURNAL OF CHEMICAL PHYSICS

Quantifying local exciton, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems

(2016) David Casanova et al.   JOURNAL OF CHEMICAL PHYSICS

Intra- and Intermolecular Singlet Fission in Covalently Linked Dimers

(2016) Xintian Feng et al.   Journal of Physical Chemistry C

Singlet Fission in a Covalently Linked Cofacial Alkynyltetracene Dimer

(2016) Nadezhda V. Korovina et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors

(2015) Michael Roemelt   JOURNAL OF CHEMICAL PHYSICS

Quantifying charge resonance and multiexciton character in coupled chromophores by charge and spin cumulant analysis

(2015) Anatoliy V. Luzanov et al.   JOURNAL OF CHEMICAL PHYSICS

Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations

(2015) Evgeny Epifanovsky et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and Dynamics of the 1(TT) State in a Quinoidal Bithiophene: Characterizing a Promising Intramolecular Singlet Fission Candidate

(2015) Alan D. Chien et al.   Journal of Physical Chemistry C

Laser cooling of BH and GaF: insights from an ab initio study

(2015) Yu-feng Gao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

New tools for the systematic analysis and visualization of electronic excitations. I. Formalism

(2014) Felix Plasser et al.   JOURNAL OF CHEMICAL PHYSICS

What We Can Learn from the Norms of One-Particle Density Matrices, and What We Can’t: Some Results for Interstate Properties in Model Singlet Fission Systems

(2014) Spiridoula Matsika et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians

(2013) Jean Paul Malrieu et al.   CHEMICAL REVIEWS

Electronic Structure Study of Singlet Fission in Tetracene Derivatives

(2013) David Casanova   Journal of Chemical Theory and Computation

Electronic Relaxation in Benzaldehyde Evaluated via TD-DFT and Localized Diabatization: Intersystem Crossings, Conical Intersections, and Phosphorescence

(2013) Qi Ou et al.   Journal of Physical Chemistry C

Establishing the Ground State of the Disjoint Diradical Tetramethyleneethane with Quantum Monte Carlo

(2013) Zachary D. Pozun et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Similarity transformed equation of motion coupled cluster theory revisited: a benchmark study of valence excited states

(2013) J. Sous et al.   MOLECULAR PHYSICS

Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach

(2012) David Casanova   JOURNAL OF CHEMICAL PHYSICS

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

Efficient implementation of restricted active space configuration interaction with the hole and particle approximation

(2012) David Casanova   JOURNAL OF COMPUTATIONAL CHEMISTRY

Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory

(2011) Hristina R. Zhekova et al.   JOURNAL OF CHEMICAL PHYSICS

Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets

(2011) Paul M. Zimmerman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electronic states and spin-forbidden cooling transitions of AlH and AlF

(2011) Nathan Wells et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Spin-orbit coupling and intersystem crossing in molecules

(2011) Christel M. Marian   Wiley Interdisciplinary Reviews-Computational Molecular Science

Psi4: an open-source ab initio electronic structure program

(2011) Justin M. Turney et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The emission spectrum of the C1Σ+–X1Σ+ system of AlH

(2010) Wojciech Szajna et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

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

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

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

(2008) Anna I. Krylov   Annual Review of Physical Chemistry

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

(2008) Marko Schreiber et al.   JOURNAL OF CHEMICAL PHYSICS