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

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Quantitative wave function analysis for excited states of transition metal complexes

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Charge-transfer excitons of metal intercalated pentacene dimers

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Excited states in RED/near infrared region TADF molecules: TDDFT vs ADC(2)

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GPView: A program for wave function analysis and visualization

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Discrete and continuum modeling of solvent effects in a twisted intramolecular charge transfer system: The 4-N,N-dimethylaminobenzonitrile (DMABN) molecule

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Spectral fingerprints of picarbutrazox and its major hydrolysis products: A combined UV–vis, FTIR, Raman and DFT study

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Azobenzene-Iron(III)porphyrin Hybrid Composite as a Light-Driven Molecular Spin Regulator: Some Promising Insights from DFT

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Charge Transfer-Mediated Multi-exciton Mechanisms in Weakly Coupled Perylene Dimers

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Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics

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The Analysis of Electron Densities: From Basics to Emergent Applications

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Theoretical Modeling of Singlet Fission

inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00156openalex-snapshot

Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules

inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00244openalex-snapshot

Multireference Approaches for Excited States of Molecules

inferred← citeshttps://doi.org/10.1021/acs.est.0c05860openalex-snapshot

Computational Assessment of the Three-Dimensional Configuration of Dissolved Organic Matter Chromophores and Influence on Absorption Spectra

inferred← citeshttps://doi.org/10.1021/acs.est.1c06252openalex-snapshot

Computational Calculation of Dissolved Organic Matter Absorption Spectra

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c01646openalex-snapshot

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inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00154openalex-snapshot

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inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00296openalex-snapshot

General Density-Based Index to Analyze Charge Transfer Phenomena: From Models to Butterfly Molecules

inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00707openalex-snapshot

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inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00990openalex-snapshot

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

inferred← citeshttps://doi.org/10.1021/acs.jctc.0c01146openalex-snapshot

Improved Description of Charge-Transfer Potential Energy Surfaces via Spin-Component-Scaled CC2 and ADC(2) Methods

inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00226openalex-snapshot

Reference Energies for Intramolecular Charge-Transfer Excitations

inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00430openalex-snapshot

Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties: Theory and Applications to Single-Molecule Magnets

inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00776openalex-snapshot

Spin–Orbit Natural Transition Orbitals and Spin-Forbidden Transitions

inferred← citeshttps://doi.org/10.1021/acs.jctc.1c01089openalex-snapshot

Energy Landscape of State-Specific Electronic Structure Theory

inferred← citeshttps://doi.org/10.1021/acs.jctc.1c01307openalex-snapshot

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inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00160openalex-snapshot

Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to Four

inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00541openalex-snapshot

Cherry-Picking Resolvents: Recovering the Valence Contribution in X-ray Two-Photon Absorption within the Core–Valence-Separated Equation-of-Motion Coupled-Cluster Response Theory

inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00878openalex-snapshot

Quantum-Compute Algorithm for Exact Laser-Driven Electron Dynamics in Molecules

inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00905openalex-snapshot

Either Accurate Singlet–Triplet Gaps or Excited-State Structures: Testing and Understanding the Performance of TD-DFT for TADF Emitters

inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00243openalex-snapshot

Electronic Couplings for Singlet Fission Processes Based on the Fragment Particle-Hole Densities

inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00251openalex-snapshot

Algebraic Diagrammatic Construction Theory for Simulating Charged Excited States and Photoelectron Spectra

inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00894openalex-snapshot

Earth Mover’s Distance as a Metric to Evaluate the Extent of Charge Transfer in Excitations Using Discretized Real-Space Densities

inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01065openalex-snapshot

Efficient and Parallel Implementation of Real and Complex Response Functions Employing the Second-Order Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator

inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00005openalex-snapshot

Performance of Density Functionals for Excited-State Properties of Isolated Chromophores and Exciplexes: Emission Spectra, Solvatochromic Shifts, and Charge-Transfer Character

inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00105openalex-snapshot

Quantum Mechanical Versus Polarizable Embedding Schemes: A Study of the Xray Absorption Spectra of Aqueous Ammonia and Ammonium

inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01085openalex-snapshot

Importance of Orbital Invariance in Quantifying Electron–Hole Separation and Exciton Size

inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00987openalex-snapshot

The Particle–Hole Map: A Computational Tool To Visualize Electronic Excitations

inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01161openalex-snapshot

Physical Properties, Exciton Analysis, and Visualization of Core-Excited States: An Intermediate State Representation Approach

inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00734openalex-snapshot

Autopylot: Pragmatic Benchmarking of Excited-State Electronic Structure

inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00737openalex-snapshot

Velocity Rescaling in Surface Hopping Based on Atomic Contributions to Electronic Transitions

inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01022openalex-snapshot

Crystallochromism: A Hybrid Model for the Spectral Properties of Quinacridone Polymorphs

inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01029openalex-snapshot

Understanding Electronic Excitations Between Single Determinants with Occupied-Virtual Orbitals for Chemical Valence

inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01234openalex-snapshot

Energy Decomposition Analysis of Excited States Based on Time-Dependent Density Functional Theory Calculations Employing a Dielectric-Screened Range-Separated Hybrid Functional

inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01738openalex-snapshot

An Energy Decomposition Method for Electronic Excitations in Two-Determinant Restricted Open-Shell Kohn–Sham Theory

inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01792openalex-snapshot

Excitation/Relaxation Analysis of Electronic Transitions Using Difference Density Natural Orbitals

inferred← citeshttps://doi.org/10.1021/acs.jctc.5c02046openalex-snapshot

One-Body Properties and Their Perturbative Accuracy with Aufbau Suppressed Coupled Cluster Theory

inferred← citeshttps://doi.org/10.1021/acs.jctc.5c02145openalex-snapshot

Decomposition of Molecular Charge and Spin Transfer Global Indexes into Atomic Group Contributions

inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00343openalex-snapshot

Electron Delocalization Range in Atoms and on Molecular Surfaces

inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00461openalex-snapshot

Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order

inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00493openalex-snapshot

Localized Intrinsic Valence Virtual Orbitals as a Tool for the Automatic Classification of Core Excited States

inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00718openalex-snapshot

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

inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01000openalex-snapshot

Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping

inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01012openalex-snapshot

Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach

inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01101openalex-snapshot

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inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01145openalex-snapshot

Benchmarking Excited-State Calculations Using Exciton Properties

inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00198openalex-snapshot

Vibrational Sampling and Solvent Effects on the Electronic Structure of the Absorption Spectrum of 2-Nitronaphthalene

inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00201openalex-snapshot

Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold

inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00302openalex-snapshot

Restricted Open-Shell Configuration Interaction Singles Study on M- and L-edge X-ray Absorption Spectroscopy of Solid Chemical Systems

inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00537openalex-snapshot

Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single Excitations

inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00576openalex-snapshot

Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems

inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00763openalex-snapshot

Surface Hopping within an Exciton Picture. An Electrostatic Embedding Scheme

inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01031openalex-snapshot

Dynamical and Environmental Effects on the Optical Properties of an Heteroleptic Ru(II)–Polypyridine Complex: A Multilevel Approach Combining Accurate Ground and Excited State QM-Derived Force Fields, MD and TD-DFT

inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00039openalex-snapshot

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

inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00532openalex-snapshot

OpenMolcas: From Source Code to Insight

inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00549openalex-snapshot

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inferred← citeshttps://doi.org/10.1021/acs.joc.2c00442openalex-snapshot

Computationally Probing the Mechanism of the Blue-Light-Driven O–H Functionalization of Alcohols by Aryldiazoacetates: Photobasicity or Carbene Chemistry

inferred← citeshttps://doi.org/10.1021/acs.joc.8b01413openalex-snapshot

Nucleophilic Addition to Singlet Diradicals: Homosymmetric Diradicals

inferred← citeshttps://doi.org/10.1021/acs.joc.8b01414openalex-snapshot

Nucleophilic Addition to Singlet Diradicals: Heterosymmetric Diradicals

inferred← citeshttps://doi.org/10.1021/acs.joc.9b03308openalex-snapshot

Interplay of Biradicaloid Character and Singlet/Triplet Energy Splitting for cis-/trans-Diindenoacenes and Related Benzothiophene-Capped Oligomers as Revealed by Extended Multireference Calculations

inferred← citeshttps://doi.org/10.1021/acs.jpca.0c01900openalex-snapshot

Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene–Tetracyanoethylene Complex as a Prototype

inferred← citeshttps://doi.org/10.1021/acs.jpca.0c05022openalex-snapshot

Modulating Excited Charge-Transfer States of G-Quartet Self-Assemblies by Earth Alkaline Cations and Hydration

inferred← citeshttps://doi.org/10.1021/acs.jpca.0c07013openalex-snapshot

Structure–Photochemical Function Relationships in the Photobasicity of Aromatic Heterocycles Containing Multiple Ring Nitrogen Atoms

inferred← citeshttps://doi.org/10.1021/acs.jpca.0c07207openalex-snapshot

Multiscale Conformational Sampling Reveals Excited-State Locality in DNA Self-Repair Mechanism

inferred← citeshttps://doi.org/10.1021/acs.jpca.0c08727openalex-snapshot

Assessing the Performance of DFT Functionals for Excited-State Properties of Pyridine-Thiophene Oligomers

inferred← citeshttps://doi.org/10.1021/acs.jpca.0c08732openalex-snapshot

Interplay of Open-Shell Spin-Coupling and Jahn–Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy

inferred← citeshttps://doi.org/10.1021/acs.jpca.1c05044openalex-snapshot

General Design Rules for Bimetallic Platinum(II) Complexes

inferred← citeshttps://doi.org/10.1021/acs.jpca.1c05653openalex-snapshot

Stereodynamic Control of Collision-Induced Nonadiabatic Dynamics of NO (A2Σ+) with H2, N2, and CO: Intermolecular Interactions Drive Collision Outcomes

inferred← citeshttps://doi.org/10.1021/acs.jpca.1c08524openalex-snapshot

A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Bicyclic Systems

inferred← citeshttps://doi.org/10.1021/acs.jpca.2c00432openalex-snapshot

Effects of Heterocyclic Ring Fusion and Chain Elongation on Chiroptical Properties of Polyaza[9]helicene: A Computational Study

inferred← citeshttps://doi.org/10.1021/acs.jpca.2c00682openalex-snapshot

Impact of π-Conjugation Length on the Excited-State Dynamics of Star-Shaped Carbazole-π-Triazine Organic Chromophores

inferred← citeshttps://doi.org/10.1021/acs.jpca.2c04607openalex-snapshot

Atomic Group Decomposition of Charge Transfer Excitation Global Indexes

inferred← citeshttps://doi.org/10.1021/acs.jpca.3c02184openalex-snapshot

Theoretical Investigation of the E/Z Photoisomerization Pathway in 1-(2-Pyrrolyl)-2-(2-thienyl)ethylene

inferred← citeshttps://doi.org/10.1021/acs.jpca.3c03981openalex-snapshot

Theoretical Study of the Photochemical Mechanisms of the Electronic Quenching of NO(A2Σ+) with CH4, CH3OH, and CO2

inferred← citeshttps://doi.org/10.1021/acs.jpca.3c04472openalex-snapshot

Photophysical Outcomes of Water-Solvated Heterocycles: Single-Conformation Ultraviolet and Infrared Spectroscopy of Microsolvated 2-Phenylpyrrole

inferred← citeshttps://doi.org/10.1021/acs.jpca.3c05559openalex-snapshot

Quantification of the Ionic Character of Multiconfigurational Wave Functions: The Qat Diagnostic

inferred← citeshttps://doi.org/10.1021/acs.jpca.3c05998openalex-snapshot

Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes

inferred← citeshttps://doi.org/10.1021/acs.jpca.4c00934openalex-snapshot

Monitoring Density Redistribution at the Excited State in a Dual Emitting Molecule: An Analysis Based on Real-Time Density Functional Theory and Density Descriptors

inferred← citeshttps://doi.org/10.1021/acs.jpca.4c04099openalex-snapshot

Multireference Averaged Quadratic Coupled Cluster (MR-AQCC) Study of the Geometries and Energies for ortho-, meta- and para-Benzyne

inferred← citeshttps://doi.org/10.1021/acs.jpca.4c06320openalex-snapshot

Photoswitching Molecules Functionalized with Optical Cycling Centers Provide a Novel Platform for Studying Chemical Transformations in Ultracold Molecules

inferred← citeshttps://doi.org/10.1021/acs.jpca.4c08515openalex-snapshot

Insight into the Excited States in Monomers and π-Stacked Dimers of Azulene-Fused Acenes: ADC(2) and TD-DFT Studies

inferred← citeshttps://doi.org/10.1021/acs.jpca.4c08520openalex-snapshot

Quantum Mechanics/Molecular Mechanics Studies on the Excited-State Relaxation Mechanisms of Cytidine Analogues: 2′-Deoxy-5-Methylcytidine and 2′-Deoxy-5-Hydroxymethylcytidine in Aqueous Solution

inferred← citeshttps://doi.org/10.1021/acs.jpca.5b12393openalex-snapshot

Polyradical Character of Triangular Non-Kekule Structures, Zethrenes, p -Quinodimethane-Linked Bisphenalenyl, and the Clar Goblet in Comparison: An Extended Multireference Study

inferred← citeshttps://doi.org/10.1021/acs.jpca.5c02047openalex-snapshot

COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and Dynamics

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