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Theoretical Study of the Oxidation of Methane to Methanol by the [CuIICuII(μ-O)2CuIII(7‑N‑Etppz)]1+ Complex

Inorganic chemistry, 2018-03, Vol.57 (6), p.3261-3271

2018

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Correction to An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications

Journal of chemical theory and computation, 2015-09, Vol.11 (9), p.4522-4523

2015

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Ultrafast structural flattening motion in photoinduced excited state dynamics of a bis(diimine) copper(i) complexElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp06861d

2016-03

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Spin crossover dynamics studies on the thermally activated molecular oxygen binding mechanism on a model copper complexElectronic supplementary information (ESI) available: The electronic structure results at different theoretical methods, the optimized geometry of monocopper model complexes, and further details of the dynamic trajectories. See DOI: 10.1039/c8cp02482k

2018-06

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Performance of density functional theory on the anisotropic halogen···halogen interactions and potential energy surface: Problems and possible solutions

International journal of quantum chemistry, 2016-05, Vol.116 (9), p.710-717

2016

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Erratum: Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers

Journal of computational chemistry, 2015-11, Vol.36 (29), p.2208-2208

2015

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Hydrogen bond dynamics governs the effective photoprotection mechanism of plant phenolic sunscreensElectronic supplementary information (ESI) available: Technical details of theoretical methods; geometries, absorption spectra and statistical analysis of trajectories; movies with trajectory examples. See DOI: 10.1039/c6pp00367b

2017-02

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Catalytic mechanism of C-F bond cleavage: insights from QM/MM analysis of fluoroacetate dehalogenaseElectronic supplementary information (ESI) available: Hydrogen bond distances between FAcD and the substrates (Table S1), NPA charge variations (Table S2), gas phase calculations (Scheme S1); binding of FAc with FAcD (Fig. S1), root-mean-square deviation (Fig. S2), structures involved in dechlorination process of system FAcDHse155-ClAc (Fig. S3), correlation between potential energy barriers and d

2015-12

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The Charge Transfer Network Model for Arbitrary Proteins Complexes

Biomedical and Computational Biology, 2023, Vol.13637, p.1-12

2023

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The reaction mechanism of hydroxyethylphosphonate dioxygenase: a QM/MM studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c1ob06221b

2012-01

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QM/MM Study on the Reaction Mechanism of O 6 -Alkylguanine−DNA Alkyltransferase

The journal of physical chemistry. B, 2010-11, Vol.114 (46), p.15296-15300

2010

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Insight into the catalytic mechanism of meta-cleavage product hydrolase BphD: a quantum mechanics/molecular mechanics studyElectronic supplementary information (ESI) available: Key distances of the reactants during the substrate-assisted acylation (R-1) and deacylation pathway (R-5) at 6, 9, 12 ns (Table S1); relative energies of substrate-assisted acylation and deacylation pathway (Tables S2 and S3); key distances and charges along the substrate-assisted acylation and deacylation pathway (Table

2015-08

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Insights into the catalytic mechanism of chlorophenol 4-monooxygenase: a quantum mechanics/molecular mechanics studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c4ra16165c

2015-01

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Ultralow Palladium-Loading Pd/1D-TiO 2 Catalyst toward Highly Efficient Photothermocatalytic Activity for Solvent-Free Aerobic Oxidation of Alcohols

ACS sustainable chemistry & engineering, 2024-02

2024

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Co/Co 2 P Nanoparticles Encapsulated within Hierarchically Porous Nitrogen, Phosphorus, Sulfur Co‐doped Carbon as Bifunctional Electrocatalysts for Rechargeable Zinc‐Air Batteries

ChemElectroChem, 2021-11, Vol.8 (22), p.4286-4295

2021

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Anion-specific aggregation induced phosphorescence emission (AIPE) in an ionic iridium complex in aqueous mediaElectronic supplementary information (ESI) available: Experimental details, figures and procedures for the DFT calculations. CCDC 1043904, 1043944 and 1043946. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5cc07187a

2015-11

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Antidepressant fluoxetine induces multiple antibiotics resistance in Escherichia coli via ROS-mediated mutagenesis

Environment international, 2018-11, Vol.120, p.421-430

2018

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Development of a pulmonary peptide delivery system using porous nanoparticle-aggregate particles for systemic application

International journal of pharmaceutics, 2013-07, Vol.451 (1-2), p.104-111

2013

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Relatively Increased Number of Liver Foxp3+ Regulatory T Cells against Hepatic Lesions in Murine Lupus

华中科技大学学报（医学）（英德文版）, 2011, Vol.31 (4), p.476-481

2011

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拉伸变形Al-Si合金中Si颗粒相对于晶粒旋转的原位证据

中国有色金属学报（英文版）, 2023, Vol.33 (6), p.1655-1664

2023

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Relatively Increased Number of Liver Foxp3~＋ Regulatory T Cells against Hepatic Lesions in Murine Lupus

Journal of Huazhong University of Science and Technology. Medical sciences, 2011-08, Vol.31 (4), p.476-481

余立凯黄安斌王玮炜杜戎沈凌汛侯晓华

2011

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泥腌、水腌成蛋的理化指标和滋味品质差异分析

食品安全质量检测学报, 2021, Vol.12 (21), p.8342-8350

2021

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几种防霉剂对单个腌制咸鸭蛋的腌制效果比较

食品安全质量检测学报, 2020, Vol.11 (23), p.8880-8887

2020

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腌制前清洗消毒对咸蛋游离氨基酸的影响

食品安全质量检测学报, 2021, Vol.12 (15), p.6160-6168

2021

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MLP神经网络定点计算及误差分析

Zhōngguó kēxué jìshù dàxué xuébào, 2009, Vol.39 (6), p.612-618

都军伟王永纲李凯

2009

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Theoretical Study of the Oxidation of Methane to Methanol by the [CuIICuII(μ-O)2CuIII(7‑N‑Etppz)]1+ Complex

Correction to An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications

Ultrafast structural flattening motion in photoinduced excited state dynamics of a bis(diimine) copper(i) complexElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp06861d

Performance of density functional theory on the anisotropic halogen···halogen interactions and potential energy surface: Problems and possible solutions

Erratum: Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers

The Charge Transfer Network Model for Arbitrary Proteins Complexes

The reaction mechanism of hydroxyethylphosphonate dioxygenase: a QM/MM studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c1ob06221b

QM/MM Study on the Reaction Mechanism of O 6 -Alkylguanine−DNA Alkyltransferase

Insights into the catalytic mechanism of chlorophenol 4-monooxygenase: a quantum mechanics/molecular mechanics studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c4ra16165c

Ultralow Palladium-Loading Pd/1D-TiO 2 Catalyst toward Highly Efficient Photothermocatalytic Activity for Solvent-Free Aerobic Oxidation of Alcohols

Co/Co 2 P Nanoparticles Encapsulated within Hierarchically Porous Nitrogen, Phosphorus, Sulfur Co‐doped Carbon as Bifunctional Electrocatalysts for Rechargeable Zinc‐Air Batteries

Antidepressant fluoxetine induces multiple antibiotics resistance in Escherichia coli via ROS-mediated mutagenesis

Development of a pulmonary peptide delivery system using porous nanoparticle-aggregate particles for systemic application

Relatively Increased Number of Liver Foxp3+ Regulatory T Cells against Hepatic Lesions in Murine Lupus

拉伸变形Al-Si合金中Si颗粒相对于晶粒旋转的原位证据

Relatively Increased Number of Liver Foxp3~＋ Regulatory T Cells against Hepatic Lesions in Murine Lupus

泥腌、水腌成蛋的理化指标和滋味品质差异分析

几种防霉剂对单个腌制咸鸭蛋的腌制效果比较

腌制前清洗消毒对咸蛋游离氨基酸的影响

MLP神经网络定点计算及误差分析

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