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Extraction desulfurization with mixed solvents of organic solvent + organic solvent or deep eutectic solvent as extractants: Liquid-liquid equilibrium experiments and molecular dynamics simulations
Fluid Phase Equilibria,
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A theoretical study of a series of iridium complexes with methyl or nitro-substituted 2-(4-fluorophenyl)pyridine ligands with the low-efficiency roll-off performance
Chemical Physics Letters,
2023
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Single-photon ionization induced C–C or C–N bond formation in pyrrole clusters
Physical Chemistry Chemical Physics,
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Single-Photon Ionization Induced New Covalent Bond Formation in Acrylonitrile(AN)–Pyrrole(Py) Clusters
The Journal of Physical Chemistry A,
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Computational, Investigational Explorations on Structural, Electro-Optic Behavior of Pelargonidin Organic Colorant for TiO2 Based DSSCs
Symmetry,
2022
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Rational Design and Experimental Research on the Self-Assembled System of Thermosensitive Molecularly Imprinted Polymers Formed by α-Lipoic Acid and N-Vinyl Caprolactam
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Effect of benzene ring on the excited‐state intramolecular proton transfer mechanisms of hydroxyquinoline derivatives
Journal of Physical Organic Chemistry,
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Excited state hydrogen atom transfer in micro-solvated dicoumarol: A TDDFT/EFP1 study
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,
2019
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A theoretical study on excited state proton transfer in 2‐(2′‐dihydroxyphenyl) benzoxazole
Journal of Physical Organic Chemistry,
2018
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A theoretical study on excited state proton transfer in 2-(2′-dihydroxyphenyl) benzoxazole
Journal of Physical Organic Chemistry,
2018
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The ESIPT mechanism of dibenzimidazolo diimine sensor: a detailed TDDFT study
Journal of Physical Organic Chemistry,
2016
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Theoretical investigation on ESIPT mechanism of a new fluorescent sensor in different solvents
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,
2016
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Exploring excited state properties of 7-hydroxy and 7-methoxy 4-methycoumarin: a combined time-dependent density functional theory/effective fragment potential study
New J. Chem.,
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Photoinduced hydrogen-bonding dynamics
Journal of Molecular Modeling,
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Intersystem Crossing Pathway in Quinoline–Pyrazole Isomerism: A Time-Dependent Density Functional Theory Study on Excited-State Intramolecular Proton Transfer
The Journal of Physical Chemistry A,
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A detailed theoretical investigation on the excited-state intramolecular proton-transfer mechanism of 3-BTHPB chemosensor
Theoretical Chemistry Accounts,
2015
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Excited-State Intramolecular Proton Transfer Reaction of 3-Hydroxyflavone
Journal of Cluster Science,
2015
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Roles of hydrogen bonds and π–π stacking in the optical detection of nitro-explosives with a luminescent metal–organic framework as the sensor
RSC Adv.,
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TDDFT study on the excited-state proton transfer of 8-hydroxyquinoline: Key role of the excited-state hydrogen-bond strengthening
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,
2015
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The Charge Transfer Phenomenon in Benzene–Pyrene–Sulfoxide/Methanol System: Role of the Intermolecular Hydrogen Bond in Excited States
Journal of Cluster Science,
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A TDDFT/EFP1 study on hydrogen bonding dynamics of coumarin 151 in water
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,
2015
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A questionable excited-state double-proton transfer mechanism for 3-hydroxyisoquinoline
Phys. Chem. Chem. Phys.,
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Computational Study of the Molecular Complexes between 5-HTP with ATP and DHEA. Potential New Drug Resulting from This Complexation
Computational Chemistry,
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Organic Nonlinear Optical Materials: The Mechanism of Intermolecular Covalent Bonding Interactions of Kekulé Hydrocarbons with Significant Singlet Biradical Character
ChemPhysChem,
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Excited-state intramolecular hydrogen bonding of compounds based on 2-(2-hydroxyphenyl)-1,3-benzoxazole in solution: A TDDFT study
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,
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TDDFT study of the polarity controlled ion-pair separation in an excited-state proton transfer reaction
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,
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Hydrogen bond nature in formamide (CYHNH2···XH; YO, S, Se, Te; XF, HO, NH2) complexes at their ground and low-lying excited states
Journal of Physical Organic Chemistry,
2014
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pH-Related and Site-Specific Excited-State Proton Transfer from Pterin to Acetate
The Journal of Physical Chemistry B,
2014
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Hydrogen bond nature in formamide (CYHNH2···XH; YO, S, Se, Te; XF, HO, NH2) complexes at their ground and low‐lying excited states
Journal of Physical Organic Chemistry,
2014
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Organic Nonlinear Optical Materials: The Mechanism of Intermolecular Covalent Bonding Interactions of Kekulé Hydrocarbons with Significant Singlet Biradical Character
ChemPhysChem,
2014
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Wagging motion of hydrogen-bonded wire in the excited-state multiple proton transfer process of 7-hydroxyquinoline·(NH3)3 cluster
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,
2013
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