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

Journal of organic chemistry, 2020-03, Vol.85 (5), p.3664-3675

2020

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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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Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (13), p.6145-6155

2011

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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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The UV absorption of nucleobases: semi-classical ab initio spectra simulations

Physical chemistry chemical physics : PCCP, 2010-01, Vol.12 (19), p.4959-4967

2010

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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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Exploration of Graphene Defect Reactivity toward a Hydrogen Radical Utilizing a Preactivated Circumcoronene Model

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-02, Vol.125 (5), p.1152-1165

2021

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Fluorination of an Alumina Surface: Modeling Aluminum–Fluorine Reaction Mechanisms

ACS applied materials & interfaces, 2017-07, Vol.9 (28), p.24290-24297

2017

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Restructuring of a peat in interaction with multivalent cations: effect of cation type and aging time

PloS one, 2013-06, Vol.8 (6), p.e65359

2013

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-04, Vol.124 (17), p.3347-3357

2020

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Theoretical Study of O‑CH3 Bond Dissociation Enthalpy in Anisole Systems

ACS omega, 2021-08, Vol.6 (34), p.21952-21959

2021

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Polyradical character assessment using multireference calculations and comparison with density-functional derived fractional occupation number weighted density analysis

Physical chemistry chemical physics : PCCP, 2023-10, Vol.25 (4), p.2738-27393

2023

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Doping Capabilities of Fluorine on the UV Absorption and Emission Spectra of Pyrene-Based Graphene Quantum Dots

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-12, Vol.124 (52), p.10954-10966

2020

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Synthesis and Characterization of Terpyridine-Supported Boron Cations: Evidence for Pentacoordination at Boron

Inorganic chemistry, 2013-12, Vol.52 (24), p.13865-13868

2013

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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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The stability of the acetic acid dimer in microhydrated environments and in aqueous solution

Physical chemistry chemical physics : PCCP, 2012-03, Vol.14 (12), p.4162-4170

2012

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Cycloaddition of Strained Cyclic Alkenes and Ortho-Quinones: A Distortion/Interaction Analysis

Journal of organic chemistry, 2020-11, Vol.85 (21), p.13557-13566

2020

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Adsorption and exchange reactions of iodine molecules at the alumina surface: modelling alumina-iodine reaction mechanisms

Physical chemistry chemical physics : PCCP, 2022-05, Vol.24 (19), p.1151-1159

2022

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Photodynamics of Azomethane: A Nonadiabatic Surface-Hopping Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-08, Vol.114 (33), p.8778-8785

2010

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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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π-π stacking between polyaromatic hydrocarbon sheets beyond dispersion interactions

Physical chemistry chemical physics : PCCP, 2016-08, Vol.18 (32), p.22300-22310

2016

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Microhydration of Polymer Electrolyte Membranes: A Comparison of Hydrogen-Bonding Networks and Spectral Properties of Nafion and Bis[(perfluoroalkyl)sulfonyl] Imide

The journal of physical chemistry. B, 2019-11, Vol.123 (46), p.9899-9911

2019

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

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

Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation

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

The UV absorption of nucleobases: semi-classical ab initio spectra simulations

Conical intersections and the weak fluorescence of betalains

Exploration of Graphene Defect Reactivity toward a Hydrogen Radical Utilizing a Preactivated Circumcoronene Model

Fluorination of an Alumina Surface: Modeling Aluminum–Fluorine Reaction Mechanisms

Restructuring of a peat in interaction with multivalent cations: effect of cation type and aging time

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

Theoretical Study of O‑CH3 Bond Dissociation Enthalpy in Anisole Systems

Polyradical character assessment using multireference calculations and comparison with density-functional derived fractional occupation number weighted density analysis

Doping Capabilities of Fluorine on the UV Absorption and Emission Spectra of Pyrene-Based Graphene Quantum Dots

Synthesis and Characterization of Terpyridine-Supported Boron Cations: Evidence for Pentacoordination at Boron

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 stability of the acetic acid dimer in microhydrated environments and in aqueous solution

Cycloaddition of Strained Cyclic Alkenes and Ortho-Quinones: A Distortion/Interaction Analysis

Adsorption and exchange reactions of iodine molecules at the alumina surface: modelling alumina-iodine reaction mechanisms

Photodynamics of Azomethane: A Nonadiabatic Surface-Hopping Study

Dynamics of benzene excimer formation from the parallel-displaced dimer

π-π stacking between polyaromatic hydrocarbon sheets beyond dispersion interactions

Microhydration of Polymer Electrolyte Membranes: A Comparison of Hydrogen-Bonding Networks and Spectral Properties of Nafion and Bis[(perfluoroalkyl)sulfonyl] Imide

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