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Electronically Excited States in Poly(p‑phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-03, Vol.117 (10), p.2181-2189

2013

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The effect of hydrogen bonding on the excited-state proton transfer in 2-(2'-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study

Physical chemistry chemical physics : PCCP, 2012-07, Vol.14 (25), p.9016-9025

2012

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UV Absorption Spectrum of Alternating DNA Duplexes. Analysis of Excitonic and Charge Transfer Interactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-11, Vol.116 (46), p.11151-11160

2012

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Absorption and Fluorescence of PRODAN in Phospholipid Bilayers: A Combined Quantum Mechanics and Classical Molecular Dynamics Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-10, Vol.115 (41), p.11428-11437

2011

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Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon-tetracyanoethylene complexes

Physical chemistry chemical physics : PCCP, 2014-10, Vol.16 (38), p.20586-20597

2014

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Conical intersections and the weak fluorescence of betalains

Photochemical & photobiological sciences, 2019, Vol.18 (8), p.1972-1981

2019

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Dynamics of benzene excimer formation from the parallel-displaced dimer

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (26), p.13916-13924

2019

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Multiscale Simulation of the Ground and Photo-Induced Charge-Separated States of a Molecular Triad in Polar Organic Solvent: Exploring the Conformations, Fluctuations, and Free Energy Landscapes

The journal of physical chemistry. B, 2013-10, Vol.117 (40), p.12065-12075

2013

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Excited states and excitonic interactions in prototypic polycyclic aromatic hydrocarbon dimers as models for graphitic interactions in carbon dots

Physical chemistry chemical physics : PCCP, 2019-05, Vol.21 (18), p.977-988

2019

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Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states

The Journal of chemical physics, 2022-10, Vol.157 (15), p.154305-154305

2022

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High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots

The Journal of chemical physics, 2019-03, Vol.150 (12), p.124302-124302

2019

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The crucial role of a spacer material on the efficiency of charge transfer processes in organic donor-acceptor junction solar cells

Nanoscale, 2018-01, Vol.10 (1), p.451-459

2018

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A Multireference Configuration Interaction Study of the Photodynamics of Nitroethylene

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-12, Vol.118 (51), p.12011-12020

2014

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Benchmark ab initio calculations on intermolecular structures and the exciton character of poly(p-phenylenevinylene) dimers

The Journal of chemical physics, 2020-01, Vol.152 (4), p.044306-044306

2020

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Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers

The Journal of chemical physics, 2021-01, Vol.154 (4), p.044306-044306

2021

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Photoacidity of the 7‐Hydroxyflavylium Cation

Photochemistry and photobiology, 2019-11, Vol.95 (6), p.1339-1344

2019

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Structural stability and the low‐lying singlet and triplet states of BN‐n‐acenes, n = 1–7

Journal of computational chemistry, 2023-03, Vol.44 (6), p.755-765

2023

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Quantum chemical investigation of the ground- and excited-state acidities of a dihydroxyfuranoflavylium cation

Theoretical chemistry accounts, 2021-07, Vol.140 (7), Article 90

2021

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Chromophores inspired by the colors of fruit, flowers and wine

Pure and applied chemistry, 2020-02, Vol.92 (2), p.255-263

2020

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Excited-State Intermolecular Proton Transfer Reactions of 7-Azaindole(MeOH) sub(n) (n = 1-3) Clusters in the Gas phase: On-the-Fly Dynamics Simulation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-02, Vol.115 (49), p.14129-14136-14129-14136

2011

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Singlet L^sub a^ and L^sub b^ Bands for N-Acenes (N = 2–7): A CASSCF/CASPT2 Study

Journal of chemical theory and computation, 2017-09, Vol.13 (9), p.4297

2017

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Electronically Excited States in Poly(p‑phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations

The effect of hydrogen bonding on the excited-state proton transfer in 2-(2'-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study

UV Absorption Spectrum of Alternating DNA Duplexes. Analysis of Excitonic and Charge Transfer Interactions

Absorption and Fluorescence of PRODAN in Phospholipid Bilayers: A Combined Quantum Mechanics and Classical Molecular Dynamics Study

Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon-tetracyanoethylene complexes

Conical intersections and the weak fluorescence of betalains

Dynamics of benzene excimer formation from the parallel-displaced dimer

Multiscale Simulation of the Ground and Photo-Induced Charge-Separated States of a Molecular Triad in Polar Organic Solvent: Exploring the Conformations, Fluctuations, and Free Energy Landscapes

Excited states and excitonic interactions in prototypic polycyclic aromatic hydrocarbon dimers as models for graphitic interactions in carbon dots

Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states

High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots

The crucial role of a spacer material on the efficiency of charge transfer processes in organic donor-acceptor junction solar cells

A Multireference Configuration Interaction Study of the Photodynamics of Nitroethylene

Benchmark ab initio calculations on intermolecular structures and the exciton character of poly(p-phenylenevinylene) dimers

Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers

Photoacidity of the 7‐Hydroxyflavylium Cation

Structural stability and the low‐lying singlet and triplet states of BN‐n‐acenes, n = 1–7

Quantum chemical investigation of the ground- and excited-state acidities of a dihydroxyfuranoflavylium cation

Chromophores inspired by the colors of fruit, flowers and wine

Excited-State Intermolecular Proton Transfer Reactions of 7-Azaindole(MeOH) sub(n) (n = 1-3) Clusters in the Gas phase: On-the-Fly Dynamics Simulation

Singlet L^sub a^ and L^sub b^ Bands for N-Acenes (N = 2–7): A CASSCF/CASPT2 Study

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