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TheoDORE: A toolbox for a detailed and automated analysis of electronic excited state computations
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Visualisation of Electronic Excited‐State Correlation in Real Space
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Software update: the ORCA program system, version 4.0
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Chromophores from hexeneuronic acids: identification of HexA-derived chromophores
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Electronic and optical properties of chromophores from hexeneuronic acids
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VMD: Visual molecular dynamics
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Exploring excited states using Time Dependent Density Functional Theory and density-based indexes
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Quantitative wave function analysis for excited states of transition metal complexes
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A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
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Time-dependent density functional theory within the Tamm–Dancoff approximation
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Structure Optimizations for Excited States with Correlated Second-Order Methods: CC2 and ADC(2)
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Chemi- and Bioluminescence of Cyclic Peroxides
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Combining Wave Function Methods with Density Functional Theory for Excited States
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Multireference Approaches for Excited States of Molecules
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inferredcites →https://doi.org/10.1063/1.4738960openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.478522openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.4884944openalex-snapshot
Fragment transition density method to calculate electronic coupling for excitation energy transfer
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New tools for the systematic analysis and visualization of electronic excitations. I. Formalism
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Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters
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Entanglement entropy of electronic excitations
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High-order entropy measures and spin-free quantum entanglement for molecular problems
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Excited states of ladder-type poly- p -phenylene oligomers
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Matplotlib: A 2D Graphics Environment
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Research Data for "TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations"
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Ab initio electronic absorption spectra of para ‐nitroaniline in different solvents: Intramolecular charge transfer effects
inferred← citeshttps://doi.org/10.1002/jcc.27498openalex-snapshot
Quantum chemical investigation of electronic transitions of mitorubrin azaphilones
inferred← citeshttps://doi.org/10.1002/jcc.27547openalex-snapshot
Ultrafast Dynamics of Diketopyrrolopyrrole Dimers
inferred← citeshttps://doi.org/10.1002/jcc.70013openalex-snapshot
Influence of Ligand Complexity on the Spectroscopic Properties of Type 1 Copper Sites: A Theoretical Study
inferred← citeshttps://doi.org/10.1002/jcc.70072openalex-snapshot
On the Meaning of De‐Excitations in Time‐Dependent Density Functional Theory Computations
inferred← citeshttps://doi.org/10.1002/jcc.70079openalex-snapshot
A Genuine Hydrocarbon Ion Pair More Stable Than Its Covalent Counterpart. A Computational Study
inferred← citeshttps://doi.org/10.1002/jcc.70293openalex-snapshot
Localized Molecular Orbitals for Single Excitation Theories
inferred← citeshttps://doi.org/10.1002/jcc.70453openalex-snapshot
How Structural Subtleties Modulate Excited‐State Lifetimes in Cyclometalated Cobalt( III ) Complexes: Nonadiabatic Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1002/jcc.70495openalex-snapshot
Benchmark Reference Data and Computational Protocols for Predicting Excitation Energies of Thioindigoid Photoswitches
inferred← citeshttps://doi.org/10.1002/pssb.202500466openalex-snapshot
Theoretical Predictions of Spectral Properties of Multilayer Boron Nitride Introduced by Point Defects
inferred← citeshttps://doi.org/10.1002/qua.26390openalex-snapshot
pysisyphus: Exploring potential energy surfaces in ground and excited states
inferred← citeshttps://doi.org/10.1002/qua.70294openalex-snapshot
Exploration of Excited Molecular States With Localized Orbital Locator Function
inferred← citeshttps://doi.org/10.1002/smtd.202402262openalex-snapshot
Controlling Quantum‐Confined Stark Effect in Coupled II–VI Quantum Dots by Interface Engineering
inferred← citeshttps://doi.org/10.1002/wcms.1574openalex-snapshot
Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity
inferred← citeshttps://doi.org/10.1002/wcms.1595openalex-snapshot
libwfa: Wavefunction analysis tools for excited and open‐shell electronic states
inferred← citeshttps://doi.org/10.1002/wcms.1647openalex-snapshot
The subsystem quantum chemistry program Serenity
inferred← citeshttps://doi.org/10.1002/zaac.202100278openalex-snapshot
Luminescent Pd(II) Complexes with Tridentate − Aryl‐pyridine‐(benzo)thiazole Ligands
inferred← citeshttps://doi.org/10.1007/s00214-021-02792-3openalex-snapshot
Quantum chemical investigation of the ground- and excited-state acidities of a dihydroxyfuranoflavylium cation
inferred← citeshttps://doi.org/10.1007/s00214-025-03214-4openalex-snapshot
Quantum chemical investigation of a multistate multifunctional molecular switch triggered by two-photon absorption
inferred← citeshttps://doi.org/10.1007/s00894-024-05917-0openalex-snapshot
Absorption spectra of p–nitroaniline derivatives: charge transfer effects and the role of substituents
inferred← citeshttps://doi.org/10.1007/s00894-026-06912-3openalex-snapshot
MR-CISD investigation (including extensivity corrections) of Rydberg n-3 s and n-3p states of the smallest ionized HCl-water cluster
inferred← citeshttps://doi.org/10.1007/s00894-026-06944-9openalex-snapshot
(TD)DFT investigation of donor influence on the electronic and photovoltaic properties of D-π-A-π-A quinoxaline dyes
inferred← citeshttps://doi.org/10.1007/s13538-024-01636-2openalex-snapshot
Star-Shaped Molecules with a Triazine Core: (TD)DFT Investigation of Charge Transfer and Photovoltaic Properties of Organic Solar Cells
inferred← citeshttps://doi.org/10.1007/s43630-025-00745-4openalex-snapshot
In silico study of active delivery of a photodynamic therapy drug targeting the folate receptor
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00053-2openalex-snapshot
Classification and Analysis of Molecular Excited States
inferred← citeshttps://doi.org/10.1016/b978-0-323-91738-4.00001-4openalex-snapshot
DNA photostability
inferred← citeshttps://doi.org/10.1016/b978-0-323-91738-4.00008-7openalex-snapshot
Solar cells: Organic photovoltaic solar cells
inferred← citeshttps://doi.org/10.1016/j.apsusc.2024.160383openalex-snapshot
Few layer graphene/TiO 2 anatase (101) composites for photocatalytic applications: Electronic and optical properties from DFT and electrostatic embedding
inferred← citeshttps://doi.org/10.1016/j.bbamem.2022.184012openalex-snapshot
Natamycin sequesters ergosterol and interferes with substrate transport by the lysine transporter Lyp1 from yeast
inferred← citeshttps://doi.org/10.1016/j.ccr.2026.218055openalex-snapshot
Predicting excited-state lifetimes in Cobalt(III) polypyridyl complexes: From quantum chemistry to nonadiabatic dynamics
inferred← citeshttps://doi.org/10.1016/j.ccr.2026.218280openalex-snapshot
Spectroscopic and computational mapping of excited-state dynamics: Lessons from Re(I) carbonyl complexes
inferred← citeshttps://doi.org/10.1016/j.cej.2026.179207openalex-snapshot
Electronic-structure regulation of magnesium deposition at a SiOC/Sn crystal-amorphous heterointerface
inferred← citeshttps://doi.org/10.1016/j.chemphys.2022.111502openalex-snapshot
Making optical excitations visible – An exciton wavefunction extension to the time-dependent configuration interaction method
inferred← citeshttps://doi.org/10.1016/j.chempr.2024.07.018openalex-snapshot
Designing carbon dots for enhanced photo-catalysis: Challenges and opportunities
inferred← citeshttps://doi.org/10.1016/j.commatsci.2026.115131openalex-snapshot
Structure prediction and first-principles investigation of layered Group-2 triphosphides: Polymorphism, interlayer coupling, and optoelectronic properties
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2026.109148openalex-snapshot
Characterization of the phenolate-keto oxyluciferin/luciferase interactions in the S1 state by QM/MM energy decomposition analysis
inferred← citeshttps://doi.org/10.1016/j.comptc.2025.115607openalex-snapshot
Electronic spectra simulations of selected d 6 NHC-metal complexes for photosensors applications
inferred← citeshttps://doi.org/10.1016/j.cpc.2026.110357openalex-snapshot
DAISpY: A domain assignment and interface solution in pYthon for charge-transfer analysis
inferred← citeshttps://doi.org/10.1016/j.cplett.2022.139969openalex-snapshot
Excited state processes in nitrile-substituted 2-(oxazolinyl)-phenols in gas and implicit solvents: A computational study
inferred← citeshttps://doi.org/10.1016/j.cplett.2023.140618openalex-snapshot
Comparison of excited states between thiophene-furan with thiophene-pyrrole oligomers: A computational study at the RI-ADC(2) level
inferred← citeshttps://doi.org/10.1016/j.dyepig.2026.113935openalex-snapshot
Molecular design and photophysical tuning of iminocoumarin-based D–π–A Dyes: Structure–Property relationships and DSSC performance
inferred← citeshttps://doi.org/10.1016/j.ejmech.2024.116618openalex-snapshot
Insights into the anticancer photodynamic activity of Ir(III) and Ru(II) polypyridyl complexes bearing β-carboline ligands
inferred← citeshttps://doi.org/10.1016/j.ica.2020.120090openalex-snapshot
Tetradentate N^N°N^N-type luminophores for Pt(II) complexes: Synthesis, photophysical and quantum-chemical investigation
inferred← citeshttps://doi.org/10.1016/j.ica.2020.120093openalex-snapshot
Platinum and palladium complexes of tridentate −C^N^N (phen-ide)-pyridine-thiazol ligands – A case study involving spectroelectrochemistry, photoluminescence spectroscopy and TD-DFT calculations
inferred← citeshttps://doi.org/10.1016/j.ica.2026.123350openalex-snapshot
Computational mechanistic elucidation of NIR-triggered acetonitrile Photorelease in a ruthenium Photocage
inferred← citeshttps://doi.org/10.1016/j.ica.2026.123359openalex-snapshot
Focusing on electronic properties of ruthenium polypyridyl complexes for anticancer therapy: computational rationalization of photoinduced cytotoxicity
inferred← citeshttps://doi.org/10.1016/j.jlumin.2026.121747openalex-snapshot
Twist-controlled electronic conjugation in pyrazoloquinoline dyes: Photostable blue emitters with near-unity fluorescence quantum yields
inferred← citeshttps://doi.org/10.1016/j.jlumin.2026.122079openalex-snapshot
Positional effect of chloro substituent on the fluorescence, photophysical, thermodynamic and excited-state properties of phenylazo acetylphenol dyes: Experimental and DFT studies
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2023.122940openalex-snapshot
Photophysics of Fe-Fe hydrogenase mimic complexes for hydrogen evolution
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2025.123724openalex-snapshot
Azide as a photolabile ligand in gold(I) therapeutics
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2024.116154openalex-snapshot
A copper complex receptor for nanomolar sulfide sensing and applications in DNA/BSA binding
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2026.117428openalex-snapshot
Structural, photophysical, and quantum chemical investigations of 1,3-diketone-based chemosensors for acidic and viscosity sensing applications
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2026.117527openalex-snapshot
Synthesis, characterization and DFT calculation on thiazolo[5,4-d]thiazole derivatives bearing azole units
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.124761openalex-snapshot
Rational design by DFT calculations of new metal complexes for photodynamic therapy based on an H2O2-Responsive Ir(III) photosensitizer activatable in physiological environment
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.142281openalex-snapshot
Structural elucidation of the main coloured compounds of Justicia spicigera based on experimental and computational electronic features
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.145079openalex-snapshot
Probing charge-transfer pathways in disperse orange 3 and its ions with resonance raman spectroscopy and multiconfigurational calculations
inferred← citeshttps://doi.org/10.1016/j.poly.2020.114944openalex-snapshot
Probing solvents effects on the absorption spectrum of oxo-centered carbonyl-triruthenium clusters
inferred← citeshttps://doi.org/10.1016/j.poly.2024.117313openalex-snapshot
Luminescence in Ln3+ dipivaloylmethanate complexes: Spectroscopic and theoretical investigation on the energy transfer and LMCT state
inferred← citeshttps://doi.org/10.1016/j.saa.2021.120584openalex-snapshot
Alkaline earth cations binding mode tailors excited-state charge transfer properties of guanine quadruplex: A TDDFT study
inferred← citeshttps://doi.org/10.1016/j.saa.2023.122475openalex-snapshot
Effects of solvent polarity on the novel excited-state intramolecular thiol proton transfer and photophysical property compared with the oxygen proton transfer
inferred← citeshttps://doi.org/10.1016/j.saa.2025.126056openalex-snapshot
A computational study of the aqueous pertechnetate anion: Elucidation of the hydration structure and spectroscopic properties
inferred← citeshttps://doi.org/10.1016/j.saa.2026.128658openalex-snapshot
Hydrolysis-induced electronic redistribution and spectral differentiation of isocycloseram and its hydrolysis products: a spectroscopy-supported DFT/TD-DFT study
inferred← citeshttps://doi.org/10.1016/j.surfin.2023.103767openalex-snapshot
Theoretical exploration of the molecular stacking and charge transfer mechanism of PBQx:Y6 OSCs
inferred← citeshttps://doi.org/10.1021/acs.chemmater.3c01156openalex-snapshot
Charge Transfer-Mediated Multi-exciton Mechanisms in Weakly Coupled Perylene Dimers
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5c00359openalex-snapshot
Quantum Chemistry Calculations of Circularly Polarized Luminescence (CPL): From Spectral Modeling to Molecular Design
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.0c02039openalex-snapshot
Ground- and Excited-State Properties of Iron(II) Complexes Linked to Organic Chromophores
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c02147openalex-snapshot
Intersystem Crossing and Triplet Dynamics in an Iron(II) N-Heterocyclic Carbene Photosensitizer
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c01597openalex-snapshot
Tuning the Properties of Azadipyrromethene-Based Near-Infrared Dyes Using Intramolecular BO Chelation and Peripheral Substitutions
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c01646openalex-snapshot
A Ruthenium(II) Water Oxidation Catalyst Containing a pH-Responsive Ligand Framework
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c03511openalex-snapshot
Panchromatic Absorption and Oxidation of an Iron(II) Spin Crossover Complex
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c01680openalex-snapshot
The Full d3–d5 Redox Series of Mononuclear Manganese Complexes: Geometries and Electronic Structures of [Mn(dgpy)2]n+
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c01930openalex-snapshot
Luminescent Iridium Complexes with a Sulfurated Bipyridine Ligand: PCET Thermochemistry of the Disulfide Unit and Photophysical Properties
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c04293openalex-snapshot
Biphenyl Au(III) Complexes with Phosphine Ancillary Ligands: Synthesis, Optical Properties, and Electroluminescence in Light-Emitting Electrochemical Cells
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c00592openalex-snapshot
Computational Assessment of a Dual-Action Ru(II)-Based Complex: Photosensitizer in Photodynamic Therapy and Intercalating Agent for Inducing DNA Damage
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c02186openalex-snapshot
Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c03216openalex-snapshot
Ru(II) Phenanthroline-Based Oligothienyl Complexes as Phototherapy Agents
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c04382openalex-snapshot
Ru(II) Oligothienyl Complexes with Fluorinated Ligands: Photophysical, Electrochemical, and Photobiological Properties
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c04401openalex-snapshot
Spectroscopy of End-On Copper(II) Superoxido Complexes: A Wave Function-Based Analysis
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c01959openalex-snapshot
Picosecond Metal-to-Ligand Charge-Transfer Deactivation in Co(ppy)3 via Jahn–Teller Distortion
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c02421openalex-snapshot
Face-to-Face Gold Porphyrins
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c03297openalex-snapshot
DFT Computational Analysis of the Mechanism of Action of Ru(II) Polypyridyl Complexes as Photoactivated Chemotherapy Agents: From Photoinduced Ligand Solvolysis to DNA Binding
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c03419openalex-snapshot
Ancillary Ligand-Promoted Charge Transfer in Bis-indole Pyridine Ligand-Based Nickel Complexes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c04167openalex-snapshot
Factorizing the Nephelauxetic Effect in Heteroleptic Molecular Rubies
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c05383openalex-snapshot
A Blessing and a Curse: Remote Ligand Functionalization Modulates 3MLCT Relaxation in Group 6 Tricarbonyl Complexes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c05436openalex-snapshot
Synthesis and Photophysics of the Doubly Cyclometalated Pd(II) Complexes [Pd(C∧N∧C)(L)], L = PPh3, AsPh3, and SbPh3
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c00526openalex-snapshot
Chromophore Induced Effects in Iron(III) Complexes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c00700openalex-snapshot
On the In Silico Evaluation of the Emission Quantum Yield of Cyclometalated Ir(III) Complexes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c03575openalex-snapshot
Ultrafast Dissipation via Interligand Electron Transfer in {Ru(tpy)(bpy)} Chromophores
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c03668openalex-snapshot
Thermally Activated and Nonactivated Excited State Decay of [Cr(dgpy)2]3+
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c05414openalex-snapshot
Increasing Cage Escape Yields for Halide Oxidation in Aqueous Solutions Using Ir(III) Photosensitizers with π-Extended Aromatic Ligands
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6c00108openalex-snapshot
Light-Assisted Akamptisomerization: Excited-State Bond-Angle Reflection (ESBAR) as a Molecular Photoswitching Element in B 2 OF 2 –Porphyrins
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6c00836openalex-snapshot
Redox Chemistry and Photophysics of the [V(dgpy) 2 ] 3+/2+ Redox Pair
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6c01229openalex-snapshot
Ligand Topology Tunes Energy and Character of Emissive Triplet States in Stannylenes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6c02962openalex-snapshot
Influence of Transition-Metal Ions on the Photoisomerization of a Pentadentate Azopyridine Ligand: Interplay of Charge-Transfer and Metal-Centered States
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c01438openalex-snapshot
Setting the Bases of the Photogenotoxicity of p -Aminobenzoic Acid
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00154openalex-snapshot
A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c01100openalex-snapshot
Excitonic Model for Strongly Coupled Multichromophoric Systems: The Electronic Circular Dichroism Spectra of Guanine Quadruplexes as Test Cases
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.1c01307openalex-snapshot
Charge-Transfer Excitations within Density Functional Theory: How Accurate Are the Most Recommended Approaches?
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00497openalex-snapshot
Electronic Structure Effects Related to the Origin of the Remarkable Near-Infrared Absorption of Blastochloris viridis’ Light Harvesting 1-Reaction Center Complex
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00794openalex-snapshot
Understanding Charge Dynamics in Dense Electronic Manifolds in Complex Environments
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00804openalex-snapshot
Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00125openalex-snapshot
Energy Component Analysis for Electronically Excited States of Molecules: Why the Lowest Excited State Is Not Always the HOMO/LUMO Transition
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01107openalex-snapshot
Cluster-Based Approach Utilizing Optimally Tuned TD-DFT to Calculate Absorption Spectra of Organic Semiconductor Thin Films
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00009openalex-snapshot
Modulating Efficiency and Color of Thermally Activated Delayed Fluorescence by Rationalizing the Substitution Effect
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00157openalex-snapshot
Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01688openalex-snapshot
Computational Approach to Phosphor-Sensitized Fluorescence Based on Monomer Transition Densities
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00140openalex-snapshot
Performance of the Bethe–Salpeter Equation for Electronic Excitations in First-Row Transition Metal Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00186openalex-snapshot
Domain-Based Charge-Transfer Decomposition and Its Application to Explore the Charge-Transfer Character in Prototypical Dyes
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00232openalex-snapshot
Hybrid Functional DFTB Parametrizations for Modeling Organic Photovoltaic Systems
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.5c00878openalex-snapshot
Efficient, Hierarchical, and Object-Oriented Electronic Structure Interfaces for Direct Nonadiabatic Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00975openalex-snapshot
QUEST Database of Highly-Accurate Excitation Energies
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.5c01905openalex-snapshot
Long-Range Charge Transfer (LRCT)-Driven Enhancement of SOC and rISC in Donor-Modified MR-TADF Emitters
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.6c00424openalex-snapshot
Correcting Hybrid Density Functionals to Model Y6 and Other Nonfullerene Acceptors
inferred← citeshttps://doi.org/10.1021/acs.joc.6c00017openalex-snapshot
Driving Forces and Spin-Gated Reactivity of N5-Hydropyrimidopteridinetetraone Radicals in Photocatalysis
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.0c07207openalex-snapshot
Multiscale Conformational Sampling Reveals Excited-State Locality in DNA Self-Repair Mechanism
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c09743openalex-snapshot
FB-ECDA: Fragment-based Electronic Coupling Decomposition Analysis for Organic Amorphous Semiconductors
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.2c04607openalex-snapshot
Atomic Group Decomposition of Charge Transfer Excitation Global Indexes
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c04756openalex-snapshot
Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c08474openalex-snapshot
Effect of Terminal Fluorination on Chiroptical Properties of Carbo[5–8]helicenes: A Systematic Computational Study at the RI-ADC(2) Level
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.3c02899openalex-snapshot
Role of Ultrafast Internal Conversion and Intersystem Crossing in the Nonadiabatic Relaxation Dynamics of ortho-Nitrobenzaldehyde
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