A DFT/TD-DFT Study on the ESIPT-Type Flavonoid Derivatives with High Emission Intensity

Theoretical Investigation on the ESIPT Process and Detection Mechanism for Dual-Proton Type Fluorescent Probe

(2022) Yunjian Cao et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

A novel flavone-based ESIPT ratiometric fluorescent probe for selective sensing and imaging of hydrogen polysulfides

(2022) Linlin Yang et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Proton-Coupled Electron Transfer in the Aqueous Nanochannels of Lyotropic Liquid Crystals: Interplay of H-Bonding and Polarity Effects

(2021) Konoya Das et al.   Journal of Physical Chemistry Letters

Substituent Effects on Excited-State Intramolecular Proton Transfer Reaction of 2-Aryloxazoline Derivatives

(2021) Guijie Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A theoretical investigation on ESIPT process of a red-emitting ratiometric fluorescent probe and its fluorescent detection mechanism for cyanide anion

(2021) Xueli Jia et al.   JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY

Systematic theoretical investigation of two novel molecules BtyC-1 and BtyC-2 based on ESIPT mechanism

(2021) Xiao Luo et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Enhancing fluorescence of benzimidazole derivative via solvent-regulated ESIPT and TICT process: A TDDFT study

(2021) You Li et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Is it possible to switch ESIPT-channel of hydroxyanthraquinones with the strategy of modifying electronic groups?

(2021) Changjiao Shang et al.   JOURNAL OF MOLECULAR LIQUIDS

ESIPT-capable Eu3+-metallopolymer with colour-tunable emission for selective visual sensing of Zn2+ ion

(2021) Weixu Feng et al.   Journal of Materials Chemistry C

Unveiling the influence of atomic electronegativity on the double ESIPT processes of uralenol: A theoretical study

(2021) Changjiao Shang et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Skillfully tuning 1-hydroxy-9H-fluoren-9-one forward-backward ESIPT processes by introducing electron-withdrawing groups: A theoretical exploration

(2020) Bifa Cao et al.   JOURNAL OF MOLECULAR LIQUIDS

Unfolding the Role of a Flavone-Based Fluorescent Antioxidant towards the Misfolding of Amyloid Proteins: An Endeavour to Probe Amyloid Aggregation

(2020) Abhijit Karmakar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Revised the excited-state intramolecular proton transfer direction of the BTHMB molecule: A theoretical study

(2020) Xing Su et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory

(2019) Saeedreza Emamian et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Modulating O-H-based excited-state intramolecular proton transfer by alkyl-substitutions at various positions of 1-hydroxy-11H-benzo[b]fluoren-11-one

(2019) Dapeng Yang et al.   JOURNAL OF LUMINESCENCE

Is excited state intramolecular proton transfer frustrated in 10-hydroxy-11H-benzo[b]fluoren-11-one?

(2019) Dapeng Yang et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

A Selective Fluorescence Turn-On Probe for the Detection of DCNP (Nerve Agent Tabun Simulant)

(2019) Yuna Jung et al.   Materials

Unraveling the Detailed Mechanism of Excited-State Proton Transfer

(2018) Panwang Zhou et al.   ACCOUNTS OF CHEMICAL RESEARCH

Solvent effects on excited state intramolecular proton transfer mechanism in 4-( N , N -dimethylamino)-3-hydroxyflavone

(2018) Lifeng Jia et al.   ORGANIC ELECTRONICS

Spectroscopic methods for the study of energetic characteristics of the normal and photoproduct forms of 3-hydroxyflavones

(2018) Dzmitryi V. Ushakou et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Effects of the cyano substitution at different positions on the ESIPT properties of alizarin: A DFT/TD-DFT investigation

(2018) Chaofan Sun et al.   JOURNAL OF MOLECULAR LIQUIDS

Effect of Different Substituted Groups on Excited-State Intramolecular Proton Transfer of 1-(Acylamino)-anthraquinons

(2017) Yanzhen Ma et al.   Journal of Physical Chemistry C

Effects of different proton donor and acceptor groups on excited-state intramolecular proton transfers of amino-type and hydroxy-type hydrogen-bonding molecules: theoretical insights

(2017) Narissa Kanlayakan et al.   NEW JOURNAL OF CHEMISTRY

Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density

(2017) Corentin Lefebvre et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory

(2017) Loïc M. Roch et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular structure, FT IR, NMR, UV, NBO and HOMO–LUMO of 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile by DFT/B3LYP and PBEPBE methods with LanL2DZ and 6-311 ++G(d,2p) basis sets

(2017) Mostafa Khajehzadeh et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Ultrafast water sensing and thermal imaging by a metal-organic framework with switchable luminescence

(2017) Ling Chen et al.   Nature Communications

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

(2016) Rathawat Daengngern et al.   CHEMICAL PHYSICS LETTERS

Excited-state intramolecular proton-transfer (ESIPT)-inspired solid state emitters

(2016) Vikas S. Padalkar et al.   CHEMICAL SOCIETY REVIEWS

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

(2016) Chaozheng Li et al.   JOURNAL OF MOLECULAR LIQUIDS

Unusually slow intramolecular proton transfer dynamics of 4′-N,N-dimethylamino-3-hydroxyflavone in high n-alcohols: involvement of solvent relaxation

(2016) Deborin Ghosh et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

A Comprehensive Comparison of the IEFPCM and SS(V)PE Continuum Solvation Methods with the COSMO Approach

(2015) A. Klamt et al.   Journal of Chemical Theory and Computation

Electronic and photophysical properties of 2-(2′-hydroxyphenyl)benzoxazole and its derivatives enhancing in the excited-state intramolecular proton transfer processes: A TD-DFT study on substitution effect

(2015) Rathawat Daengngern et al.   JOURNAL OF LUMINESCENCE

External Electric Field Effects on Excited-State Intramolecular Proton Transfer in 4′-N,N-Dimethylamino-3-hydroxyflavone in Poly(methyl methacrylate) Films

(2015) Kazuki Furukawa et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Intrinsic reaction coordinate: Calculation, bifurcation, and automated search

(2014) Satoshi Maeda et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

mPW1PW91 study for conformational isomers of methylene bridge-monosubstituted tetramethoxycalix[4]arenes

(2013) Kwangyong Park et al.   JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY

Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space

(2013) Tian Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The calculations of excited-state properties with Time-Dependent Density Functional Theory

(2012) Carlo Adamo et al.   CHEMICAL SOCIETY REVIEWS

Ab initio study of the solvent H-bonding effect on ESIPT reaction and electronic transitions of 3-hydroxychromone derivatives

(2012) Cyril A. Kenfack et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Advanced Organic Optoelectronic Materials: Harnessing Excited-State Intramolecular Proton Transfer (ESIPT) Process

(2011) Ji Eon Kwon et al.   ADVANCED MATERIALS

New sensing mechanisms for design of fluorescent chemosensors emerging in recent years

(2011) Jiasheng Wu et al.   CHEMICAL SOCIETY REVIEWS

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Excited state intramolecular proton transfer (ESIPT): from principal photophysics to the development of new chromophores and applications in fluorescent molecular probes and luminescent materials

(2011) Jianzhang Zhao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Continuous surface charge polarizable continuum models of solvation. I. General formalism

(2010) Giovanni Scalmani et al.   JOURNAL OF CHEMICAL PHYSICS

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Vibrational spectroscopy (FTIR and FTRaman) investigation using ab initio (HF) and DFT (B3LYP and B3PW91) analysis on the structure of 2-amino pyridine

(2010) S. Ramalingam et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Molecular structure and vibrational investigation of benzenesulfonic acid methyl ester using DFT (LSDA, B3LYP, B3PW91 and MPW1PW91) theory calculations

(2010) P. David Suresh Babu et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

(2009) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Atoms-in-Molecules Dual Parameter Analysis of Weak to Strong Interactions: Behaviors of Electronic Energy Densities versus Laplacian of Electron Densities at Bond Critical Points

(2008) Waro Nakanishi et al.   JOURNAL OF PHYSICAL CHEMISTRY A