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Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules

Journal of chemical theory and computation, 2016-02, Vol.12 (2), p.459-465

2016

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Studies on the Enantioselective Iminium Ion Trapping of Radicals Triggered by an Electron-Relay Mechanism

Journal of the American Chemical Society, 2017-03, Vol.139 (12), p.4559-4567

2017

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

Journal of computational chemistry, 2020-07, Vol.41 (20), p.1835-1841

2020

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Intrinsic and Dynamical Reaction Pathways of an Excited State Proton Transfer

The journal of physical chemistry. B, 2015-02, Vol.119 (6), p.2650-2657

2015

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Exploring the Metric of Excited State Proton Transfer Reactions

The journal of physical chemistry. B, 2013-12, Vol.117 (50), p.16165-16173

2013

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Comparing the performance of TD‐DFT and SAC‐CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study

Journal of computational chemistry, 2017-05, Vol.38 (14), p.1084-1092

2017

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Non-radiative decay paths in rhodamines: new theoretical insights

Physical chemistry chemical physics : PCCP, 2014-10, Vol.16 (38), p.20681-20688

2014

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Intermolecular proton shuttling in excited state proton transfer reactions: insights from theory

Physical chemistry chemical physics : PCCP, 2014-05, Vol.16 (18), p.8661-8666

2014

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Quadratic integrand double-hybrid made spin-component-scaled

The Journal of chemical physics, 2016-03, Vol.144 (12), p.124104-124104

2016

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Modeling of charge transfer processes to understand photophysical signatures: The case of Rhodamine 110

Chemical physics letters, 2014-08, Vol.610-611, p.148-152

2014

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Accuracy of TD-DFT Geometries: A Fresh Look

Journal of chemical theory and computation, 2018-07, Vol.14 (7), p.3715-3727

2018

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Describing Excited State Intramolecular Proton Transfer in Dual Emissive Systems: A Density Functional Theory Based Analysis

The journal of physical chemistry. B, 2015-02, Vol.119 (6), p.2459-2466

2015

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Exploring excited states using Time Dependent Density Functional Theory and density-based indexes

Coordination chemistry reviews, 2015-12, Vol.304-305, p.166-178

2015

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

Journal of chemical theory and computation, 2020-06, Vol.16 (6), p.3567-3577

2020

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Free Energy Profiles of Proton Transfer Reactions: Density Functional Benchmark from Biased Ab Initio Dynamics

Journal of chemical theory and computation, 2022-03, Vol.18 (3), p.1501-1511

2022

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-10, Vol.121 (40), p.7543-7549

2017

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Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine

The journal of physical chemistry letters, 2020-11, Vol.11 (22), p.9738-9744

2020

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Exploring the limits of recent exchange–correlation functionals in modeling lithium/benzene interaction

Theoretical chemistry accounts, 2016-04, Vol.135 (4), Article 99

2016

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Fluorescence Lifetimes and Quantum Yields of Rhodamine Derivatives: New Insights from Theory and Experiment

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-07, Vol.116 (28), p.7491-7497

2012

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Functionalized Graphene as an Electron-Cascade Acceptor for Air-Processed Organic Ternary Solar Cells

Advanced functional materials, 2015-07, Vol.25 (25), p.3870-3880

2015

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Range-Separated Double-Hybrid Functional from Nonempirical Constraints

Journal of chemical theory and computation, 2018-08, Vol.14 (8), p.4052-4062

2018

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Experimental and theoretical assignments of stereoregular poly(N-pentenylcarbazole) FT-IR spectra

Vibrational spectroscopy, 2019-03, Vol.101 (none), p.64-70

2019

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Computational Insights into Excited-State Proton-Transfer Reactions in Azo and Azomethine Dyes

Chemphyschem, 2015-12, Vol.16 (18), p.3966-3973

2015

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Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases

Journal of chemical theory and computation, 2017-11, Vol.13 (11), p.5539-5551

2017

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A qualitative model to identify non-radiative decay channels: the spiropyran as case study

Theoretical chemistry accounts, 2016-09, Vol.135 (9), p.1-7, Article 211

2016

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Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules

Studies on the Enantioselective Iminium Ion Trapping of Radicals Triggered by an Electron-Relay Mechanism

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

Intrinsic and Dynamical Reaction Pathways of an Excited State Proton Transfer

Exploring the Metric of Excited State Proton Transfer Reactions

Comparing the performance of TD‐DFT and SAC‐CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study

Non-radiative decay paths in rhodamines: new theoretical insights

Intermolecular proton shuttling in excited state proton transfer reactions: insights from theory

Quadratic integrand double-hybrid made spin-component-scaled

Modeling of charge transfer processes to understand photophysical signatures: The case of Rhodamine 110

Accuracy of TD-DFT Geometries: A Fresh Look

Describing Excited State Intramolecular Proton Transfer in Dual Emissive Systems: A Density Functional Theory Based Analysis

Exploring excited states using Time Dependent Density Functional Theory and density-based indexes

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

Free Energy Profiles of Proton Transfer Reactions: Density Functional Benchmark from Biased Ab Initio Dynamics

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

Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine

Exploring the limits of recent exchange–correlation functionals in modeling lithium/benzene interaction

Fluorescence Lifetimes and Quantum Yields of Rhodamine Derivatives: New Insights from Theory and Experiment

Functionalized Graphene as an Electron-Cascade Acceptor for Air-Processed Organic Ternary Solar Cells

Range-Separated Double-Hybrid Functional from Nonempirical Constraints

Experimental and theoretical assignments of stereoregular poly(N-pentenylcarbazole) FT-IR spectra

Computational Insights into Excited-State Proton-Transfer Reactions in Azo and Azomethine Dyes

Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases

A qualitative model to identify non-radiative decay channels: the spiropyran as case study

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