Spin–Orbit Natural Transition Orbitals and Spin-Forbidden Transitions

Understanding and Controlling Intersystem Crossing in Molecules

(2021) Christel M. Marian   Annual Review of Physical Chemistry

Probing multiconfigurational states by spectroscopy: The cerium XAS L3‐edge puzzle

(2021) Dumitru-Claudiu Sergentu et al.   CHEMISTRY-A EUROPEAN JOURNAL

Boosting Room Temperature Phosphorescence Performance by Alkyl Modification for Intravital Orthotopic Lung Tumor Imaging

(2021) Heqi Gao et al.   Small

Robust Gold Nanocluster Protected with Amidinates for Electrocatalytic CO2 Reduction

(2021) Shang-Fu Yuan et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Azobispyrazole family as photoswitches combining (near‐) quantitative bidirectional isomerization and widely tunable thermal half‐lives from hours to years

(2021) Yixin He et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

New [2,2]Fluorenophanes Give Insights into Asymmetric Charge Transfer‐Mediated Exciton Delocalization along the π‐π Packing Direction

(2021) Chi‐Shin Wang et al.   CHEMISTRY-A EUROPEAN JOURNAL

Luminescent Cationic Group 4 Metallocene Complexes Stabilized by Pendant N-Donor Groups

(2021) David Dunlop et al.   INORGANIC CHEMISTRY

Exploitation of the Second Coordination Sphere to Promote Significant Increase of Room-Temperature Luminescence Lifetime and Anion Sensing in Ruthenium–Terpyridine Complexes

(2021) Sourav Deb et al.   INORGANIC CHEMISTRY

Determining Excited-State Structures and Photophysical Properties in Phenylphosphine Rhenium(I) Diimine Biscarbonyl Complexes Using Time-Resolved Infrared and X-ray Absorption Spectroscopies

(2021) Yuushi Shimoda et al.   INORGANIC CHEMISTRY

Modulating Charge Separation and Intersystem Crossing in Donor–Switch–Acceptor Systems: A Computational Study

(2021) Yuanyuan Chong et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ambient Room Temperature Phosphorescence and Thermally Activated Delayed Fluorescence from a Core-Substituted Pyromellitic Diimide Derivative

(2021) Suman Kuila et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Tunable Optical Features of Graphene Quantum Dots from Edge Functionalization

(2021) Andrew Sheely et al.   Journal of Physical Chemistry C

Bridged Azobenzene Enables Dynamic Control of Through-Space Charge Transfer for Photochemical Conversion

(2021) Huiting Zhou et al.   Journal of Physical Chemistry Letters

Two-dimensional electronic–vibrational spectroscopy: Exploring the interplay of electrons and nuclei in excited state molecular dynamics

(2021) Eric A. Arsenault et al.   JOURNAL OF CHEMICAL PHYSICS

Embedded equation-of-motion coupled-cluster theory for electronic excitation, ionisation, electron attachment, and electronic resonances

(2021) Valentina Parravicini et al.   MOLECULAR PHYSICS

Ab initio calculation of the excited states of nitropyrenes

(2021) Qian Chen et al.   THEORETICAL CHEMISTRY ACCOUNTS

Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials

(2020) Tammie R. Nelson et al.   CHEMICAL REVIEWS

Photoinduced Double Proton Transfer in the Glyoxal–Methanol Complex Revisited: The Role of the Excited States

(2020) Andrzej Bil et al.   Journal of Chemical Theory and Computation

Natural transition orbitals for complex two‐component excited state calculations

(2020) Joseph M. Kasper et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Modern quantum chemistry with [Open]Molcas

(2020) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

N5-Scaling Excited-State-Specific Perturbation Theory

(2020) Rachel Clune et al.   Journal of Chemical Theory and Computation

Broadening the Horizon of the Bell–Evans–Polanyi Principle towards Optically Triggered Structure Planarization

(2020) Yi Chen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2020) Abel Carreras et al.   JOURNAL OF CHEMICAL PHYSICS

A Unified Strategy for the Chemically Intuitive Interpretation of Molecular Optical Response Properties

(2020) Marc de Wergifosse et al.   Journal of Chemical Theory and Computation

Benchmarking Quantum Mechanical Methods for the Description of Charge-Transfer States in π-Stacked Nucleobases

(2020) Camilo Zuluaga et al.   Journal of Chemical Theory and Computation

Visualizing Complex-Valued Molecular Orbitals

(2019) Rachael Al-Saadon et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

OpenMolcas: From Source Code to Insight

(2019) Ignacio Fdez. Galván et al.   Journal of Chemical Theory and Computation

Multilevel CC2 and CCSD Methods with Correlated Natural Transition Orbitals

(2019) Sarai Dery Folkestad et al.   Journal of Chemical Theory and Computation

Theoretical Modeling of Singlet Fission

(2018) David Casanova   CHEMICAL REVIEWS

Quantitative wave function analysis for excited states of transition metal complexes

(2018) Sebastian Mai et al.   COORDINATION CHEMISTRY REVIEWS

Ab initio calculation of energy levels of trivalent lanthanide ions

(2018) Alexandra Ya. Freidzon et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Low scaling EOM-CCSD and EOM-MBPT(2) method with natural transition orbitals

(2018) Young Choon Park et al.   JOURNAL OF CHEMICAL PHYSICS

Correlated natural transition orbital framework for low-scaling excitation energy calculations (CorNFLEx)

(2017) Pablo Baudin et al.   JOURNAL OF CHEMICAL PHYSICS

Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models

(2017) Ida-Marie Høyvik et al.   JOURNAL OF CHEMICAL PHYSICS

Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene

(2017) Felix Plasser et al.   Journal of Chemical Theory and Computation

A local framework for calculating coupled cluster singles and doubles excitation energies (LoFEx-CCSD)

(2017) Pablo Baudin et al.   MOLECULAR PHYSICS

Orbitals for Analyzing Bonding and Magnetism of Heavy-Metal Complexes

(2016) Jochen Autschbach   COMMENTS ON INORGANIC CHEMISTRY

Correlation consistent basis sets for lanthanides: The atoms La–Lu

(2016) Qing Lu et al.   JOURNAL OF CHEMICAL PHYSICS

A Nonorthogonal State-Interaction Approach for Matrix Product State Wave Functions

(2016) Stefan Knecht et al.   Journal of Chemical Theory and Computation

Single-ion 4f element magnetism: an ab-initio look at Ln(COT)2−

(2015) Frédéric Gendron et al.   DALTON TRANSACTIONS

Intersystem-crossing and phosphorescence rates in fac-IrIII(ppy)3: A theoretical study involving multi-reference configuration interaction wavefunctions

(2015) Martin Kleinschmidt et al.   JOURNAL OF CHEMICAL PHYSICS

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

(2015) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Luscus: molecular viewer and editor for MOLCAS

(2015) Goran Kovačević et al.   Journal of Cheminformatics

Magnetic Properties and Electronic Structure of Neptunyl(VI) Complexes: Wavefunctions, Orbitals, and Crystal-Field Models

(2014) Frédéric Gendron et al.   CHEMISTRY-A EUROPEAN JOURNAL

Magnetic Properties and Electronic Structures of Ar3UIV–L Complexes with Ar = C5(CH3)4H– or C5H5 – and L = CH3, NO, and Cl

(2014) Frédéric Gendron et al.   INORGANIC CHEMISTRY

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

Predicting phosphorescent lifetimes and zero-field splitting of organometallic complexes with time-dependent density functional theory including spin–orbit coupling

(2014) K. Mori et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Becke Fuzzy Cells Integration Scheme in the Amsterdam Density Functional Program Suite

(2013) Mirko Franchini et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Correlating Experimental Photophysical Properties of Iridium(III) Complexes to Spin–Orbit Coupled TDDFT Predictions

(2013) Jarod M. Younker et al.   Journal of Physical Chemistry C

Fission of Entangled Spins: An Electronic Structure Perspective

(2013) Xintian Feng et al.   Journal of Physical Chemistry Letters

The binatural orbitals of electronic transitions

(2012) Per Åke Malmqvist et al.   MOLECULAR PHYSICS

Exact decoupling of the relativistic Fock operator

(2012) Daoling Peng et al.   THEORETICAL CHEMISTRY ACCOUNTS

The triplet state of organo-transition metal compounds. Triplet harvesting and singlet harvesting for efficient OLEDs

(2011) Hartmut Yersin et al.   COORDINATION CHEMISTRY REVIEWS

The generalized active space concept in multiconfigurational self-consistent field methods

(2011) Dongxia Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Intersystem Crossing in the1nπ* and1ππ* States

(2011) Masaaki Baba   JOURNAL OF PHYSICAL CHEMISTRY A

A study of the valence shell electronic states of pyrimidine and pyrazine by photoabsorption spectroscopy and time-dependent density functional theory calculations

(2011) M Stener et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

fac-Ir(ppy)3: Structures in the Gas-Phase and of a New Solid Modification

(2010) Raphael J. F. Berger et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

The Triplet State offac-Ir(ppy)3

(2010) Thomas Hofbeck et al.   INORGANIC CHEMISTRY