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Boosting the Quantum Efficiency of Ultralong Organic Phosphorescence up to 52 % via Intramolecular Halogen Bonding

Angewandte Chemie International Edition, 2020-09, Vol.59 (40), p.17451-17455

International ed. in English, 2020

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Tuning the first hyperpolarizability of hexaphyrins with different connections of mislinked pyrrole units: a theoretical study

Physical chemistry chemical physics : PCCP, 2021-04, Vol.23 (14), p.8489-8499

2021

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Heavy metal pollution in immobile and mobile components of lentic ecosystems—a review

Environmental science and pollution research international, 2018-02, Vol.25 (5), p.4134-4148

2018

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A Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds: Theoretically Design M[Cu(Ag)@(NH3)n](M = Be, Mg and Ca; n = 1–3)

Journal of computational chemistry, 2019-04, Vol.40 (9), p.971-979

2019

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Nonadiabatic molecular dynamics simulation for the ultrafast photoisomerization of dMe-OMe-NAIP based on TDDFT on-the-fly potential energy surfaces

Physical chemistry chemical physics : PCCP, 2021-03, Vol.23 (9), p.5236-5243

2021

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Mechanistic understanding of the Cu()-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study

Catalysis science & technology, 2021-05, Vol.11 (9), p.328-3216

2021

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Unraveling the enhancement mechanisms of H2S sensing on a SnO2 surface: an ab initio perspective

Physical chemistry chemical physics : PCCP, 2020-01, Vol.22 (26), p.15006-15012

2020

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BiOCl-montmorillonite as a photocatalyst for highly efficient removal of Rhodamine B and Orange G: Importance of the acidity and dissolved oxygen

Applied clay science, 2017-10, Vol.147, p.28-35

2017

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Theoretical study on the reaction mechanism of OH radical with Z(E)-CF3CH=CHF

Physical chemistry chemical physics : PCCP, 2019-01, Vol.21 (3), p.1367-1374

2019

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An excited-state Wolff rearrangement reaction of 5-diazo Meldrum's acid: an ab initio on-the-fly nonadiabatic dynamics simulation

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (35), p.22681-22688

2018

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Photocatalytic activity and the radiative lifetimes of excitons via an ab initio approach

Journal of materials chemistry. A, Materials for energy and sustainability, 2018, Vol.6 (31), p.1527-1532

2018

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Polymer-capped CdSe/ZnS quantum dots for the sensitive detection of Cu2+ and Hg2+ and the quenching mechanism

Analytical methods, 2021-01, Vol.13 (20), p.2305-2312

2021

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Enantioselective Intramolecular Crossed Rauhut-Currier Reactions through Cooperative Nucleophilic Activation and Hydrogen-Bonding Catalysis: Scope and Mechanistic Insight

Chemistry : a European journal, 2011-05, Vol.17 (23), p.6484-6491

2011

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Zinc oxide-quercetin nanocomposite as a smart nano-drug delivery system: Molecular-level interaction studies

Applied surface science, 2021-01, Vol.536, p.147741, Article 147741

2021

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Study on the mechanism of platinum(ii)-catalyzed asymmetric ring-opening addition of oxabicyclic alkenes with arylboronic acids

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (20), p.14105-14116

2018

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The molecular design of performance-enhanced intraocular lens composites

Biomaterials science, 2022-03, Vol.1 (6), p.1515-1522

2022

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Intramolecular boron-locking strategy induced remarkable first hyperpolarizability: role of torsion angles between donor and acceptor units

Physical chemistry chemical physics : PCCP, 2024-04, Vol.26 (15), p.11731-11737

2024

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Small Janus dimer as electric field manipulated molecular clam switch and electric information storage unit

International journal of quantum chemistry, 2019-11, Vol.119 (21), p.n/a

2019

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Physical Insight for Grafting Polymer Chains onto the Substrate via Computer Simulations: Kinetics and Property

Chinese journal of polymer science, 2022-07, Vol.40 (7), p.817-833

2022

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Nifedipine degradation by an electro-oxidation process using titanium-based RuO2–IrO2–TiO2 mixed metal oxide electrode

Chemical papers, 2021-02, Vol.75 (2), p.681-690

2021

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Electric Field Effects on the Intermolecular Interactions in Water Whiskers: Insight from Structures, Energetics, and Properties

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-03, Vol.119 (10), p.2083-2090

2015

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The development of the QM/MM interface and its application for the on-the-fly QM/MM nonadiabatic dynamics in JADE package: Theory, implementation, and applications

The Journal of chemical physics, 2024-06, Vol.160 (23)

2024

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An intramolecular-locked strategy for designing nonlinear optical materials with remarkable first hyperpolarizability

Physical chemistry chemical physics : PCCP, 2022-09, Vol.24 (36), p.218-2185

2022

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Two-photon-excited ultralong organic room temperature phosphorescence by dual-channel triplet harvesting

Chemical science (Cambridge), 2019-08, Vol.1 (31), p.7352-7357

2019

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Understanding the surface functionalization of myricetin-mediated gold nanoparticles: Experimental and theoretical approaches

Applied surface science, 2019-11, Vol.493, p.634-644

2019

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Boosting the Quantum Efficiency of Ultralong Organic Phosphorescence up to 52 % via Intramolecular Halogen Bonding

Tuning the first hyperpolarizability of hexaphyrins with different connections of mislinked pyrrole units: a theoretical study

Heavy metal pollution in immobile and mobile components of lentic ecosystems—a review

A Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds: Theoretically Design M[Cu(Ag)@(NH3)n](M = Be, Mg and Ca; n = 1–3)

Nonadiabatic molecular dynamics simulation for the ultrafast photoisomerization of dMe-OMe-NAIP based on TDDFT on-the-fly potential energy surfaces

Mechanistic understanding of the Cu()-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study

Unraveling the enhancement mechanisms of H2S sensing on a SnO2 surface: an ab initio perspective

BiOCl-montmorillonite as a photocatalyst for highly efficient removal of Rhodamine B and Orange G: Importance of the acidity and dissolved oxygen

Theoretical study on the reaction mechanism of OH radical with Z(E)-CF3CH=CHF

An excited-state Wolff rearrangement reaction of 5-diazo Meldrum's acid: an ab initio on-the-fly nonadiabatic dynamics simulation

Photocatalytic activity and the radiative lifetimes of excitons via an ab initio approach

Polymer-capped CdSe/ZnS quantum dots for the sensitive detection of Cu2+ and Hg2+ and the quenching mechanism

Enantioselective Intramolecular Crossed Rauhut-Currier Reactions through Cooperative Nucleophilic Activation and Hydrogen-Bonding Catalysis: Scope and Mechanistic Insight

Zinc oxide-quercetin nanocomposite as a smart nano-drug delivery system: Molecular-level interaction studies

Study on the mechanism of platinum(ii)-catalyzed asymmetric ring-opening addition of oxabicyclic alkenes with arylboronic acids

The molecular design of performance-enhanced intraocular lens composites

Intramolecular boron-locking strategy induced remarkable first hyperpolarizability: role of torsion angles between donor and acceptor units

Small Janus dimer as electric field manipulated molecular clam switch and electric information storage unit

Physical Insight for Grafting Polymer Chains onto the Substrate via Computer Simulations: Kinetics and Property

Nifedipine degradation by an electro-oxidation process using titanium-based RuO2–IrO2–TiO2 mixed metal oxide electrode

Electric Field Effects on the Intermolecular Interactions in Water Whiskers: Insight from Structures, Energetics, and Properties

The development of the QM/MM interface and its application for the on-the-fly QM/MM nonadiabatic dynamics in JADE package: Theory, implementation, and applications

An intramolecular-locked strategy for designing nonlinear optical materials with remarkable first hyperpolarizability

Two-photon-excited ultralong organic room temperature phosphorescence by dual-channel triplet harvesting

Understanding the surface functionalization of myricetin-mediated gold nanoparticles: Experimental and theoretical approaches

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