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The role played by ethanol in achieving the successive versus simultaneous mechanism of excited-state double proton transfer in dipyrido[2,3-a:3′,2′-i]carbazole

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A theoretical study of the potential energy surfaces for the double proton transfer reaction of model DNA base pairs

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A theoretical study of the photodynamics of salicylidene-2-anthrylamine in acetonitrile solution

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Excited-State Intramolecular Proton Transfer Reaction of 3-Hydroxyflavone

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Exploring the excited state multi-proton transfer path and the associated photophysical properties of P-TNS molecule by DFT and TDDFT theory

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Theoretical Unveiling Photoinduced Excited State Behaviors for BP(OH)2DCEt2 Fluorophore: Effects of Solvent Polarity

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Revelation of ESIPT mechanism for the novel fluorescent system HNIBT in toluene and methanol solvents: A TDDFT study

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Reversible Switching Based on Truly Intramolecular Long-Range Proton Transfer─Turning the Theoretical Concept into Experimental Reality

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Exploration of Excited State Deactivation Pathways of Adenine Monohydrates

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Insights Into Solvent‐Polarity‐Related Photo‐Induced Excited State Behaviors for H2BP‐(OH)2DC Compound: A Theoretical Study

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The direct evidence for ESPT route and ICT emission of N6-Methyladenine in aqueous solution

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Theoretical investigation on the excited-state intramolecular proton transfer mechanism of 2-(2′-benzofuryl)-3-hydroxychromone

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Excited‐State Proton Transfer Can Tune the Color of Protein Fluorescent Markers

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Theoretical study on influence of geometry controlling over the excited-state intramolecular proton transfer of 10-hydroxybenzo[ h ]quinoline and its derivatives

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Theoretical insights into ultrafast excited state proton transfer coupled with twisted intramolecular charge transfer mechanism in 7-(2ʹ-pyridyl)indole: Effect of hydrogen bonding

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Barrierless Proton Transfer in the Weak C–H···O Hydrogen Bonded Methacrolein Dimer upon Nonresonant Multiphoton Ionization in the Gas Phase

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A two-channel mechanism for the asymmetric excited-state intramolecular double proton transfer in a hydroxyflavone derivative

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Ultrafast proton transfer dynamics of 2-(2′-hydroxyphenyl)benzoxazole dye in different solvents

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DFT-TDDFT investigation of excited-state intramolecular proton transfer in 2-(2′-hydroxyphenyl)benzimidazole derivatives: Effects of electron acceptor and donor groups

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Dithienylethene Proton Cranes – Another Way to Switch the Tautomeric State

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Time-Dependent Density Functional Theoretical Investigation of Photoinduced Excited-State Intramolecular Dual Proton Transfer in Diformyl Dipyrromethanes

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An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone

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Heteroatom substitution effect on electronic structures, photophysical properties, and excited-state intramolecular proton transfer processes of 3-hydroxyflavone and its analogues: A TD-DFT study

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Theoretical investigation of 2-(iminomethyl)phenol in the gas phase as a prototype of ultrafast excited-state intramolecular proton transfer

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Whether the excited state intramolecular proton transfer of 1-hydroxy-2-acetonaphthone will happen?

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Theoretical study on excited-state intramolecular proton transfer process of cyanide group substituted 2-(2-hydroxyphenyl)benzothiazole

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The two-pronged approach of heteroatoms and substituents to achieve a synergistic regulation of the ESIPT process in amino 2-(2′-hydroxyphenyl)benzoxazole derivatives

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Liquid-solid phase regulating excited-state intramolecular proton transfer process of HBT-d-NO2: A QM/MM study

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The solvent-regulated excited state reaction mechanism of 2-(2′-hydroxyphenyl)benzothiazole aggregates

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Insight into solvation-regulated emission: Dissecting the switchable ESIPT/ESPT mechanisms in HNT molecule

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TDDFT investigation of substituent position and boron-induced synergies in 3-(2-hydroxyphenyl)-benzothiazole derivatives for NIR emitter design

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Excited States Calculation of Some Alkyl Sulfides with Time-Dependent Density Functional Theory

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Ultrafast dynamics of dual fluorescence of 2-(2′-hydroxyphenyl) benzothiazole and its derivatives by femtosecond transient absorption spectroscopy

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Theoretical Exploration Related to Excited State Behaviors for Bis‐2,5‐(2‐Benzoxazolyl)‐Naphthalenediol Fluorophore in Surrounding Solvents With Different Polarities

Zibo Shen, Chang Liu, Jiahe Chen and Jinfeng Zhao

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Mechanism of Fluorescence Switching in One ESIPT-Based Al3+ Probe

Šimon Budzák and Denis Jacquemin

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Hydrogen bond induced HF elimination from photoionized fluorophenol dimers in the gas phase

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Hydrogen‐Bonding Enhanced Anion Exchange Membrane for High Performance Alkaline Water Electrolysis

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Computational investigation about photo-induced hydrogen bonding interactions and excited state double proton transfer behaviors for alkali substituted BPOH compounds

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Novel fluorescent probes based on NBD-substituted imidazole amino to sequentially detect H2S and Zn2+

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Theoretical study on excited-state proton transfer via hydrogen-bonded ethanol (EtOH) wire for 7AI in the gas phase

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Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol

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Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters

Rathawat Daengngern and Nawee Kungwan

Chemical Physics Letters, 2014, 609, 147
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Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

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Elaborating the excited-state double proton transfer mechanism and multiple fluorescent characteristics of 3,5-bis(2-hydroxypheny)-1H-1,2,4-triazole

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Theoretical Insights on Solvent Control of Intramolecular and Intermolecular Proton Transfer of 2-(2′-Hydroxyphenyl)benzimidazole

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Theoretical Insights into Excited-State Intermolecular Proton Transfers of 2,7-Diazaindole in Water Using a Microsolvation Approach

Warinthon Chansen and Nawee Kungwan

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Effect of proximal electronegative functionalities on the energetics of strained hydrogen bonds: A computational investigation

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Molecular Dynamics Simulation of the Excited-State Proton Transfer Mechanism in 3-Hydroxyflavone Using Explicit Hydration Models

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Time-dependent density functional theory study on the excited-state intramolecular proton transfer in salicylaldehyde

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The effect of protic solvents on the excited state proton transfer of 3-hydroxyflavone: A TD-DFT static and molecular dynamics study

Rusrina Salaeh, Chanatkran Prommin, Warinthon Chansen, Khanittha Kerdpol, Rathawat Daengngern and Nawee Kungwan

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A reversible, benzothiazole-based “Turn-on” fluorescence sensor for selective detection of Zn2+ ions in vitro

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Excited‐State Intramolecular Proton Transfer in a Blue Fluorescence Chromophore Induces Dual Emission

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ChemPhysChem, 2016, 17, 2340
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Excited-State Dynamics of 2-(2′-Hydroxyphenyl)benzothiazole: Ultrafast Proton Transfer and Internal Conversion

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