ERD

Rationally Designed Long-Wavelength Absorbing Ru(II) Polypyridyl Complexes as Photosensitizers for Photodynamic Therapy

Project: STRIGES

Updated at: 27-04-2024

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Project acronym STRIGES

Increasing the Cytotoxicity of Ru(II) Polypyridyl Complexes by Tuning the Electronic Structure of Dioxo Ligands

Project: STRIGES

Updated at: 27-04-2024

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Project acronym STRIGES

An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reaction...

Project: STRIGES

Updated at: 27-04-2024

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Project acronym STRIGES

Electron Spin Densities and Density Functional Approximations: Open-Shell Polycyclic Aromatic Hydrocarbons as Case Study

Project: STRIGES

Updated at: 27-04-2024

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Project acronym STRIGES

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

Project: STRIGES

Updated at: 27-04-2024

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Project acronym STRIGES

Mechanochromic LLDPE Films Doped with NIR Reflective Paliogen Black

Project: STRIGES

Updated at: 27-04-2024

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Project acronym STRIGES

Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine

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Updated at: 27-04-2024

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Project acronym STRIGES

Theoretical insights on acceptor–donor dyads for organic photovoltaics

Project: STRIGES

Updated at: 27-04-2024

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Double-Hybrid Functionals and Tailored Basis Set: Fullerene (C 60 ) Dimer and Isomers as Test Cases

Project: STRIGES

Updated at: 27-04-2024

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Project acronym STRIGES

Aggregation Effects on Pigment Coatings: Pigment Red 179 as a Case Study

Project: STRIGES

Updated at: 27-04-2024

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Project acronym STRIGES

A Ru(II) polypyridyl complex bearing aldehyde functions as a versatile synthetic precursor for long-wavelength absorbing...

Project: STRIGES

Updated at: 27-04-2024

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Project acronym STRIGES

Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: A...

Project: STRIGES

Updated at: 27-04-2024

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Project acronym STRIGES

Atypical Lone Pair–π Interaction with Quinone Methides in a Series of Imido‐Ferrociphenol Anticancer Drug Candidate...

Project: STRIGES

Updated at: 27-04-2024

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Project acronym STRIGES

Electrostatic Embedding To Model the Impact of Environment on Photophysical Properties of Molecular Crystals: A Self-Con...

Project: STRIGES

Updated at: 27-04-2024

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Project acronym STRIGES

Small Basis Set Allowing the Recovery of Dispersion Interactions with Double-Hybrid Functionals

Project: STRIGES

Updated at: 27-04-2024

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Excited state tracking during the relaxation of coordination compounds

Project: STRIGES

Updated at: 27-04-2024

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Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists

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Updated at: 27-04-2024

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Project acronym STRIGES

Comparison of structural dynamics and coherence of d–d and MLCT light-induced spin state trapping

Project: STRIGES

Updated at: 27-04-2024

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A Comparative Investigation of the Role of the Anchoring Group on Perylene Monoimide Dyes in NiO‐Based Dye‐Sensitize...

Project: STRIGES

Updated at: 27-04-2024

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Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excite...

Project: STRIGES

Updated at: 27-04-2024

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Following excited states in molecular systems using density-based indexes: A dual emissive system as a test case

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Updated at: 27-04-2024

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Electron Storage System Based on a Two-Way Inversion of Redox Potentials

Project: STRIGES

Updated at: 27-04-2024

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Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexe...

Project: STRIGES

Updated at: 27-04-2024

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Project acronym STRIGES

Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy ...

Project: STRIGES

Updated at: 27-04-2024

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Project acronym STRIGES

Revealing the Origins of Mechanically Induced Fluorescence Changes in Organic Molecular Crystals

Project: STRIGES

Updated at: 27-04-2024

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Using Density Based Indexes and Wave Function Methods for the Description of Excited States: Excited State Proton Transf...

Project: STRIGES

Updated at: 27-04-2024

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Metrics for Molecular Electronic Excitations: A Comparison between Orbital- and Density-Based Descriptors

Project: STRIGES

Updated at: 27-04-2024

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Charge transfer excitations in TDDFT: A ghost-hunter index

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Updated at: 27-04-2024

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Excited-State Proton Transfer and Intramolecular Charge Transfer in 1,3-Diketone Molecules

Project: STRIGES

Updated at: 27-04-2024

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Quantifying partial hole-particle distance at the excited state: A revised version of the DCT index

Project: STRIGES

Updated at: 27-04-2024

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Project acronym STRIGES

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Rationally Designed Long-Wavelength Absorbing Ru(II) Polypyridyl Complexes as Photosensitizers for Photodynamic Therapy

Increasing the Cytotoxicity of Ru(II) Polypyridyl Complexes by Tuning the Electronic Structure of Dioxo Ligands

An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reaction...

Electron Spin Densities and Density Functional Approximations: Open-Shell Polycyclic Aromatic Hydrocarbons as Case Study

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

Mechanochromic LLDPE Films Doped with NIR Reflective Paliogen Black

Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine

Theoretical insights on acceptor–donor dyads for organic photovoltaics

Double-Hybrid Functionals and Tailored Basis Set: Fullerene (C 60 ) Dimer and Isomers as Test Cases

Aggregation Effects on Pigment Coatings: Pigment Red 179 as a Case Study

A Ru(II) polypyridyl complex bearing aldehyde functions as a versatile synthetic precursor for long-wavelength absorbing...

Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: A...

Atypical Lone Pair–π Interaction with Quinone Methides in a Series of Imido‐Ferrociphenol Anticancer Drug Candidate...

Electrostatic Embedding To Model the Impact of Environment on Photophysical Properties of Molecular Crystals: A Self-Con...

Small Basis Set Allowing the Recovery of Dispersion Interactions with Double-Hybrid Functionals

Excited state tracking during the relaxation of coordination compounds

Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists

Comparison of structural dynamics and coherence of d–d and MLCT light-induced spin state trapping

A Comparative Investigation of the Role of the Anchoring Group on Perylene Monoimide Dyes in NiO‐Based Dye‐Sensitize...

Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excite...

Following excited states in molecular systems using density-based indexes: A dual emissive system as a test case

Electron Storage System Based on a Two-Way Inversion of Redox Potentials

Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexe...

Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy ...

Revealing the Origins of Mechanically Induced Fluorescence Changes in Organic Molecular Crystals

Using Density Based Indexes and Wave Function Methods for the Description of Excited States: Excited State Proton Transf...

Metrics for Molecular Electronic Excitations: A Comparison between Orbital- and Density-Based Descriptors

Charge transfer excitations in TDDFT: A ghost-hunter index

Excited-State Proton Transfer and Intramolecular Charge Transfer in 1,3-Diketone Molecules

Quantifying partial hole-particle distance at the excited state: A revised version of the DCT index