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Reparameterization of the chemical-potential equalization model with DFTB3: A practical balance between accuracy and transferability

The Journal of chemical physics, 2023-02, Vol.158 (6), p.064111-064111

2023

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Impact of Different Extraction Solvents on Bioactive Compounds and Antioxidant Capacity from the Root of Salacia chinensis L

Journal of food quality, 2017-01, Vol.2017, p.1-8

2017

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Accelerating the density-functional tight-binding method using graphical processing units

The Journal of chemical physics, 2023-02, Vol.158 (8), p.084802-084802

2023

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Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology

Journal of chemical theory and computation, 2022-02, Vol.18 (2), p.1213-1226

2022

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Optimization of Microwave-Assisted Extraction of Polyphenols from Lemon Myrtle: Comparison of Modern and Conventional Extraction Techniques Based on Bioactivity and Total Polyphenols in Dry Extracts

Processes, 2021-12, Vol.9 (12), p.2212

2021

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Structural and functional characterization of NEMO cleavage by SARS-CoV-2 3CLpro

Nature communications, 2022-09, Vol.13 (1), p.5285-5285, Article 5285

2022

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Optimization of Commercial Microwave Assisted-Extraction Conditions for Recovery of Phenolics from Lemon-Scented Tee Tree ( Leptospermum petersonii ) and Comparison with Other Extraction Techniques

Foods, 2021-12, Vol.11 (1), p.50

2021

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Phytochemical, antioxidant, anti-proliferative and antimicrobial properties of Catharanthus roseus root extract, saponin-enriched and aqueous fractions

Molecular biology reports, 2019-06, Vol.46 (3), p.3265-3273

2019

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In vitro anti-pancreatic cancer activity of HPLC-derived fractions from Helicteres hirsuta Lour. stem

Molecular biology reports, 2020-02, Vol.47 (2), p.897-905

2020

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Binding of Glyco-Acridine Derivatives to Lysozyme Leads to Inhibition of Amyloid Fibrillization

Biomacromolecules, 2013-04, Vol.14 (4), p.1035-1043

2013

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Micro and nano encapsulation, retention and controlled release of flavor and aroma compounds: A critical review

Trends in food science & technology, 2019-04, Vol.86, p.230-251

2019

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Pre-Sodiated Ti3C2Tx MXene Structure and Behavior as Electrode for Sodium-Ion Capacitors

ACS nano, 2021-02, Vol.15 (2), p.2994-3003

2021

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Impact of Various Essential Oils and Plant Extracts on the Characterization of the Composite Seaweed Hydrocolloid and Gac Pulp (Momordica cochinchinensis) Edible Film

Processes, 2021-11, Vol.9 (11), p.2038

2021

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Phytochemicals and Bioactivities of Australian Native Lemon Myrtle (Backhousia citriodora) and Lemon-Scented Tea Tree (Leptospermum petersonii): A Comprehensive Review

Food reviews international, 2023-10, Vol.39 (9), p.6934-6954

2023

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Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method

Journal of chemical theory and computation, 2023-11, Vol.19 (21), p.7592-7605

2023

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Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support

Journal of chemical theory and computation, 2023-09, Vol.19 (18), p.6471-6483

2023

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A New Method for Navigating Optimal Direction for Pulling Ligand from Binding Pocket: Application to Ranking Binding Affinity by Steered Molecular Dynamics

Journal of chemical information and modeling, 2015-12, Vol.55 (12), p.2731-2738

2015

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Structure and Dynamics of the Reactive State for the Histidine Methylation Process and Catalytic Mechanism of SETD3: Insights from Quantum Mechanics/Molecular Mechanics Investigation

ACS catalysis, 2020-11, Vol.10 (22), p.13314-13322

2020

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Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules

Journal of chemical theory and computation, 2018-01, Vol.14 (1), p.115-125

2018

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Phytochemicals and antioxidant capacity of Xao tam phan (Paramignya trimera) root as affected by various solvents and extraction methods

Industrial crops and products, 2015-05, Vol.67, p.192-200

2015

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Artificial neural network correction for density-functional tight-binding molecular dynamics simulations

MRS communications, 2019-09, Vol.9 (3), p.867-873

2019

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Density-functional tight-binding for phosphine-stabilized nanoscale gold clusters

Chemical science (Cambridge), 2020-11, Vol.11 (48), p.13113-13128

2020

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Optimisation of ultrasound-assisted extraction conditions for phenolic content and antioxidant activities of the alga Hormosira banksii using response surface methodology

Journal of applied phycology, 2017-12, Vol.29 (6), p.3161-3173

2017

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Microwave-assisted extraction of Eucalyptus robusta leaf for the optimal yield of total phenolic compounds

Industrial crops and products, 2015-07, Vol.69, p.290-299

2015

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Impact of Cu(II) Binding on Structures and Dynamics of Aβ42 Monomer and Dimer: Molecular Dynamics Study

ACS chemical neuroscience, 2016-10, Vol.7 (10), p.1348-1363

2016

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Reparameterization of the chemical-potential equalization model with DFTB3: A practical balance between accuracy and transferability

Impact of Different Extraction Solvents on Bioactive Compounds and Antioxidant Capacity from the Root of Salacia chinensis L

Accelerating the density-functional tight-binding method using graphical processing units

Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology

Optimization of Microwave-Assisted Extraction of Polyphenols from Lemon Myrtle: Comparison of Modern and Conventional Extraction Techniques Based on Bioactivity and Total Polyphenols in Dry Extracts

Structural and functional characterization of NEMO cleavage by SARS-CoV-2 3CLpro

Optimization of Commercial Microwave Assisted-Extraction Conditions for Recovery of Phenolics from Lemon-Scented Tee Tree ( Leptospermum petersonii ) and Comparison with Other Extraction Techniques

Phytochemical, antioxidant, anti-proliferative and antimicrobial properties of Catharanthus roseus root extract, saponin-enriched and aqueous fractions

In vitro anti-pancreatic cancer activity of HPLC-derived fractions from Helicteres hirsuta Lour. stem

Binding of Glyco-Acridine Derivatives to Lysozyme Leads to Inhibition of Amyloid Fibrillization

Micro and nano encapsulation, retention and controlled release of flavor and aroma compounds: A critical review

Pre-Sodiated Ti3C2Tx MXene Structure and Behavior as Electrode for Sodium-Ion Capacitors

Impact of Various Essential Oils and Plant Extracts on the Characterization of the Composite Seaweed Hydrocolloid and Gac Pulp (Momordica cochinchinensis) Edible Film

Phytochemicals and Bioactivities of Australian Native Lemon Myrtle (Backhousia citriodora) and Lemon-Scented Tea Tree (Leptospermum petersonii): A Comprehensive Review

Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method

Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support

A New Method for Navigating Optimal Direction for Pulling Ligand from Binding Pocket: Application to Ranking Binding Affinity by Steered Molecular Dynamics

Structure and Dynamics of the Reactive State for the Histidine Methylation Process and Catalytic Mechanism of SETD3: Insights from Quantum Mechanics/Molecular Mechanics Investigation

Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules

Phytochemicals and antioxidant capacity of Xao tam phan (Paramignya trimera) root as affected by various solvents and extraction methods

Artificial neural network correction for density-functional tight-binding molecular dynamics simulations

Density-functional tight-binding for phosphine-stabilized nanoscale gold clusters

Optimisation of ultrasound-assisted extraction conditions for phenolic content and antioxidant activities of the alga Hormosira banksii using response surface methodology

Microwave-assisted extraction of Eucalyptus robusta leaf for the optimal yield of total phenolic compounds

Impact of Cu(II) Binding on Structures and Dynamics of Aβ42 Monomer and Dimer: Molecular Dynamics Study

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