Duy Quang Dao

Lecturer and Researcher, P.I. of Duy Tan Computational Chemistry (DTC2) Lab, Duy Tan University, Da Nang, Vietnam
9%
Libre accès
118
Documents
Affiliation actuelle
  • Duy Tan University (DTU)
Contact

Présentation

Dr. Duy-Quang Dao received his Ph.D. degree in 2010 in Optic-Lasers, Physico-Chemistry, and Environment from University of Lille, France. He worked as a Research Engineer of CNRS at the Institut Pprime in Chasseneuil-du-Poitou, France from 2010 to 2012. During this period, he worked in the pyrolysis of polymer and composite materials in fire conditions. After that, he joined the Institut of Research and Development of Duy Tan University, Da Nang, Viet Nam, and become Principal Investigator of Duy Tan Computational Lab (DTC2 Lab). His current research topics are related to thermochemistry and chemical kinetics of reactions between natural-based potential antioxidant compounds and persistent organic pollutants with various free radicals in different environmental conditions using the Density functional theory approaches. The reaction kinetics of organic compounds over organometallic catalysis is also his research interest.


Compétences

Thermochemistry Kinetics Reaction-to-fire Metal Complexes Organometallic Catalysis Radical Reactions

Publications

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Publications

Intracellular CO 2 Capture Triggered Outperforming Biocatalytic Production of Selective Acetic Acid and Biohydrogen Housing in Porous‐Organic‐Nanofiber

Nitumani Das , Triya Mukherjee , Chitra Sarkar , Ratul Paul , Duy Quang Dao et al.
Angewandte Chemie International Edition, 2025, ⟨10.1002/anie.202508070⟩
Article dans une revue hal-05168460 v1

Facile synthesis of boric acid-activated biochar from water hyacinth: Enhanced antibiotic adsorption and mechanistic insights

van Dien Dang , Duy Quang Dao , Ha Huu Do , Iqra Rabani , Chi Van Nguyen et al.
Chemical Engineering Science, 2025, 316, pp.122005. ⟨10.1016/j.ces.2025.122005⟩
Article dans une revue hal-05168459 v1

HOO radical scavenging activity of curcumin I and III in physiological conditions: a theoretical investigation on the influence of acid–base equilibrium and tautomerism

Dinh Hieu Truong , Thi Tu Dinh , Thi My Duyen Trinh , Thi Hong Minh Pham , Minh Quan Pham et al.
RSC Advances, 2025, 15 (8), pp.5649-5664. ⟨10.1039/D4RA07769E⟩
Article dans une revue hal-05168462 v1

Are natural-based isothiocyanate derivatives alternative antioxidant additives used in petrochemical products?

Thi Chinh Ngo , Dinh Hieu Truong , Thi Le Anh Nguyen , Quang Khuong Pham , Duy Quang Dao
Royal Society Open Science, 2025, 12 (2), ⟨10.1098/rsos.241929⟩
Article dans une revue hal-05168461 v1

Theoretical insights into the HO●-induced oxidation of chlorpyrifos pesticide: Mechanism, kinetics, ecotoxicity, and cholinesterase inhibition of degradants

Dinh Hieu Truong , Thi Le Anh Nguyen , Nissrin Alharzali , Hisham Al Rawas , Sonia Taamalli et al.
Chemosphere, 2024, 350, pp.141085. ⟨10.1016/j.chemosphere.2023.141085⟩
Article dans une revue hal-04388380 v1

High-Level Calculation for Assessing the Atmospheric Reactivity of Pentachlorophenol with Hydroxyl Radical: Mechanism and Kinetics

Nissrin Alharzali , Ivan Černušák , Hisham K. Al Rawas , Sonia Taamalli , Abderrahman El Bakali et al.
Journal of Physical Chemistry A, 2024, 128 (48), pp.10328-10344. ⟨10.1021/acs.jpca.4c04375⟩
Article dans une revue hal-04863227 v1

Oxidation of metazachlor herbicide by ozone in the gas and aqueous phases: mechanistic, kinetics, and ecotoxicity studies

Cam-Tu Phan Dang , Dinh Hieu Truong , Thi Le Anh Nguyen , Sonia Taamalli , Abderrahman El Bakali et al.
Environmental Science and Pollution Research, 2024, 31 (36), pp.49427-49439. ⟨10.1007/s11356-024-34453-w⟩
Article dans une revue hal-04863213 v1

Oxidation of thiram fungicide by hydroxyl radicals in water: A theoretical study on reaction mechanism and kinetics

Dinh Hieu Truong , Thi Chinh Ngo , Thi Le Anh Nguyen , Thanh Tung Nguyen , Sonia Taamalli et al.
Vietnam Journal of Chemistry, 2024, 62, pp.547-555. ⟨10.1002/vjch.202300330⟩
Article dans une revue hal-04625786 v1

A theoretical study on the environmental oxidation of fenpyrazamine fungicide initiated by hydroxyl radical in the aqueous phase,

Hisham Khalifeh Al Rawas , Dinh Hieu Truong , Emma Schell , Jennifer Faust , Sonia Taamalli et al.
Environmental Science: Processes & Impacts, 2024, 27, pp.211-224. ⟨10.1039/D4EM00606B⟩
Article dans une revue hal-05135428 v1

New insight into environmental oxidation of phosmet insecticide initiated by HO˙ radicals in gas and water – a theoretical study

Hisham K. Al Rawas , Reem Al Mawla , Thi Yen Nhi Pham , Dinh Hieu Truong , Thi Le Anh Nguyen et al.
Environmental Science: Processes & Impacts, 2023, 25, pp.2042 - 2056. ⟨10.1039/d3em00325f⟩
Article dans une revue hal-04348229 v1
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Theoretical insights into the oxidation of quinmerac herbicide initiated by HO• radical in aqueous media: Mechanism, kinetics, and ecotoxicity

Thi Chinh Ngo , Sonia Taamalli , Zainab Srour , Valérie Fèvre-Nollet , Abderrahman El Bakali et al.
Journal of Environmental Chemical Engineering, 2023, 11 (3), pp.109941. ⟨10.1016/j.jece.2023.109941⟩
Article dans une revue hal-04087907 v1

Hydroxyl radical-initiated decomposition of metazachlor herbicide in the gaseous and aqueous phases: Mechanism, kinetics, and toxicity evaluation

Duy Quang Dao , Sonia Taamalli , Florent Louis , Doha Kdouh , Zainab Srour et al.
Chemosphere, 2023, 312, pp.137234. ⟨10.1016/j.chemosphere.2022.137234⟩
Article dans une revue hal-03864840 v1

New insights into the competition between antioxidant activities and pro-oxidant risks of rosmarinic acid

Dinh Hieu Truong , Thi Chinh Ngo , Nguyen Thi Ai Nhung , Duong Tuan Quang , Thi Le Anh Nguyen et al.
RSC Advances, 2022, 12 (3), pp.1499-1514. ⟨10.1039/D1RA07599C⟩
Article dans une revue hal-03519113 v1

Detailed kinetic study of hydrogen abstraction reactions of triphenylene, benzo[e]pyrene, dibenzo[fg,op]naphtacene, and coronene by H atoms

Dorra Khiri , Sonia Taamalli , Abderrahman El Bakali , Florent Louis , Černuśák Ivan et al.
International Journal of Chemical Kinetics, 2022, 54, pp.266-276. ⟨10.1002/kin.21556⟩
Article dans une revue hal-03507005 v1
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Thermochemical and kinetic studies of hydrogen abstraction reaction from C16H10 isomers by H atoms

Dorra Khiri , Sonia Taamalli , Duy Quang Dao , Thanh-Binh Nguyen , Laurent Gasnot et al.
Computational and Theoretical Chemistry, 2021, pp.113257. ⟨10.1016/j.comptc.2021.113257⟩
Article dans une revue hal-03204224 v1
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A theoretical study of the potential energy surface for the isomerization reaction of fluoranthene to aceanthrylene: Implications for combustion chemistry

Thanh-Binh Nguyen , Dorra Khiri , Sonia Taamalli , Laurent Gasnot , Florent Louis et al.
Computational and Theoretical Chemistry, 2021, pp.113118. ⟨10.1016/j.comptc.2020.113118⟩
Article dans une revue hal-03049302 v1
Image document

Antioxidant and UV-radiation absorption activity of aaptamine derivatives – potential application for natural organic sunscreens

Thi Le Anh Nguyen , Thi Hoai Nam Doan , Dinh Hieu Truong , Nguyen Thi Ai Nhung , Duong Tuan Quang et al.
RSC Advances, 2021, 11 (35), pp.21433-21446. ⟨10.1039/D1RA04146K⟩
Article dans une revue hal-03263517 v1
Image document

An efficient hydrogenation catalytic model hosted in a stable hyper-crosslinked porous-organic-polymer: from fatty acid to bio-based alkane diesel synthesis

Chitra Sarkar , Subhash Chandra , Duy Quang Dao , Lee Jihyeon , Tran Khanh Ngoc Nguyen et al.
Green Chemistry, 2020, 22 (6), pp.2049-2068. ⟨10.1039/C9GC03803E⟩
Article dans une revue hal-03015023 v1

Theoretical Investigation of the Reaction of Pyrene Formation from Fluoranthene

Dorra Khiri , Duy Quang Dao , Binh Thanh Nguyen , Laurent Gasnot , Florent Louis et al.
Journal of Physical Chemistry A, 2019, 123, pp.7491 - 7498. ⟨10.1021/acs.jpca.9b06470⟩
Article dans une revue hal-03049299 v1
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Synergistic Effect of High-Frequency Ultrasound with Cupric Oxide Catalyst Resulting in a Selectivity Switch in Glucose Oxidation under Argon

Prince Amaniampong , Quang Thang Trinh , Karine de Oliveira Vigier , Duy Quang Dao , Ngoc Han Tran et al.
Journal of the American Chemical Society, 2019, 141 (37), pp.14772-14779. ⟨10.1021/jacs.9b06824⟩
Article dans une revue hal-02331621 v1

Thermal degradation of epoxy resin/carbon fiber composites: Influence of carbon fiber fraction on the fire reaction properties and on the gaseous species release

Duy Quang Dao , Thomas Rogaume , Jocelyn Luche , Frank Richard , Lucas Bustamante Valencia et al.
Fire and Materials, 2016, 40 (1), pp.27-47. ⟨10.1002/fam.2265⟩
Article dans une revue istex hal-03615291 v1

Studying the Aqueous Phase Reactivity of Pesticides Using in silico Tools: Implications for Environmental Conditions

Sonia Taamalli , Florent Louis , Duy Quang Dao
ACS Spring 2025, Mar 2025, San Diego, United States
Communication dans un congrès hal-05135380 v1

Tackling the Atmospheric Chemistry of Emerging Contaminants from a Molecular Approach

Florent Louis , Sonia Taamalli , Duy Quang Dao
ACS Spring 2025, Mar 2025, San Diego, United States
Communication dans un congrès hal-05135386 v1

Modélisation de la réactivité atmosphérique de contaminants organiques : mécanismes, cinétique et écotoxicité

Florent Louis , Sonia Taamalli , Duy Quang Dao
Journée scientifique WP2 ECRIN, May 2024, Villeneuve d'Ascq, France
Communication dans un congrès hal-04628634 v1

Unravelling the atmospheric degradation of pesticides using computational chemistry tools

Nissrin Alharzali , Dinh Hieu Truong , Thi Le Anh Nguyen , Hisham K. Al Rawas , Sonia Taamalli et al.
The 8th Japan-Czech-Slovakia (JCS) International Symposium on Theoretical Chemistry, Jun 2024, Sapporo, Japan
Communication dans un congrès hal-04690339 v1

In silico studies of the atmospheric reactivity of organic contaminants

Florent Louis , Sonia Taamalli , Duy Quang Dao , Gabriel Merino
Molecular-Level Understanding of Atmospheric Aerosols (MUOAA), Apr 2024, Cargèse, France
Communication dans un congrès hal-04557929 v1

HO•-initiated atmospheric degradation of chlorpyrifos pesticide: mechanistic, kinetic, and ecotoxicity studies

Sonia Taamalli , Dinh Hieu Truong , Thi Le Anh Nguyen , Nissrin Alharzali , Hisham K. Al Rawas et al.
Canadian Chemistry Conference and Exhibition (CSC 2024), Jun 2024, Winnipeg, Canada
Communication dans un congrès hal-04628615 v1

Unveiling SERS Properties of Sub-Nanometric Silver, Copper-Silver, and Gold-Silver Clusters: A Joint Computational-Experimental Study

Duy Quang Dao , Thi Chinh Ngo , Thi Le Anh Nguyen , Dinh Hieu Truong
8th International Conference on Advances in Functional Materials (AFM 2024), AFM, Dec 2024, Da Nang City, Vietnam
Communication dans un congrès hal-04850291 v1

SERS-based sensor using sub-nanometric copper-silver mixed cluster Ag(8-n)-Cun (n=0-8): A theoretical study for Pyridine

Duy Quang Dao , Dinh Hieu Truong , Thi Chinh Ngo , Thi Le Anh Nguyen
The 8th International Workshop on Nanotechnology and Application (IWNA 2023(, Vietnam National University of Ho Chi Minh City; People's Committee of Binh Thuan Province; CEA-LETI / MINATEC, France, Nov 2023, Phan Thiet, Binh Thuan province, Vietnam. pp.130-133
Communication dans un congrès hal-04283674 v1

HO•-initiated aqueous phase degradation of metazachlor and quinmerac herbicides: mechanistic, kinetic, and ecotoxicity studies

Florent Louis , Dinh Hieu Truong , Thi Chinh Ngo , Sonia Taamalli , Zainab Srour et al.
Canadian Chemistry Conference and Exhibition (CSC 2023), Jun 2023, Vancouver, Canada
Communication dans un congrès hal-04119789 v1

Atmospheric oxidation of phosmet and quinmerac initiated by OH radicals: mechanistic, kinetic, and ecotoxicity studies

Sonia Taamalli , Hisham K. Al Rawas , Thi Yen Nhi Pham , Dinh Hieu Truong , Thi Chinh Ngo et al.
XLVI International Congress of Theoretical Chemists of Latin Expression, Nov 2023, Montevideo, Uruguay
Communication dans un congrès hal-04348236 v1

Ozonation of Phosmet Insecticide in the Gas Phase: Mechanistic and Kinetics Studies

Duy Quang Dao , Thi Yen Nhi Pham , Hisham Khalifeh Al Rawas , Thi Le Anh Nguyen , Sonia Taamalli et al.
10th Asia-Pacific Association of Theoretical and Computational Chemistry Conference (APATCC), Feb 2023, Quy Nhon, Vietnam
Communication dans un congrès hal-04005703 v1

Thermochemical and kinetic studies of hydrogen abstraction reactions of halogenated polycyclic aromatic hydrocarbons by H atoms

Nesrine Bekkal , Sonia Taamalli , Dorra Khiri , Florent Louis , Marc Ribaucour et al.
2nd French-Slovak workshop on hot topics in physical chemistry and chemical physics – experiments and modelling, Sep 2022, Bratislava, Slovakia
Communication dans un congrès hal-03814006 v1

Studying the atmospheric reactivity of pesticides with molecular simulations

Florent Louis , Doha Kdouh , Dinh Hieu Truong , Reem Al Mawla , Thi Yen Nhi Pham et al.
Canadian Chemistry Conference and Exhibition CCCE, Jun 2022, Calgary, Canada
Communication dans un congrès hal-03810278 v1

Recent insights into atmospheric chemistry of phytosanitary products,

Florent Louis , Duy Quang Dao , Ivan Cernusak , Sonia Taamalli , Abderrahman El Bakali et al.
2nd French-Slovak workshop on hot topics in physical chemistry and chemical physics – experiments and modelling, Sep 2022, Bratislava, Slovakia
Communication dans un congrès hal-03813931 v1

Reaction mechanism of the OH-initiated atmospheric degradation of 5-chlorophenol

Nissrin Alharzali , Hisham K. Al Rawas , Sonia Taamalli , Abderrahman El Bakali , Florent Louis et al.
2nd French-Slovak workshop on hot topics in physical chemistry and chemical physics – experiments and modelling, Sep 2022, Bratislava, Slovakia
Communication dans un congrès hal-03813960 v1

Atmospheric reactivity of tetraphenols

Hisham K. Al Rawas , Sonia Taamalli , Nissrin Alharzali , Abderrahman El Bakali , Florent Louis et al.
2nd French-Slovak workshop on hot topics in physical chemistry and chemical physics – experiments and modelling, Sep 2022, Bratislava, Slovakia
Communication dans un congrès hal-03814027 v1

Hydrogen abstraction reaction of H atom from PAHs: electronic structure, reaction mechanism, and kinetics

Dorra Khiri , Sonia Taamalli , Duy Quang Dao , Florent Louis , Ivan Černušák et al.
Congrès International sur les Matériaux et l’ENergie (CIMEN), Nov 2021, Sousse, Tunisia
Communication dans un congrès hal-03584973 v1

Degradation of Endosulfan and Thiram Pesticides by HO• Radicals in Aqueous Phase: Mechanism and Kinetic Studies

Dinh Hieu Truong , Duy Quang Dao , Sonia Taamalli , Abderrahman El Bakali , Florent Louis
ACS Spring 2025, Mar 2025, San Diego, France
Poster de conférence hal-05135347 v1

A DFT Study on The Reaction between Natural-Based Isothiocyanate Derivatives and HOꞏ Radical: Mechanisms and Kinetics

Thi Chinh Ngo , Dinh Hieu Truong , Thi Le Anh Nguyen , Quang Khuong Pham , Duy Quang Dao
RSC Poster 2025, Mar 2025, London, United Kingdom
Poster de conférence hal-05161634 v1

Mechanism and Kinetics of Ozonolysis of 1H-Pyrazole and Pyridine in Water: A DFT Benchmark Study

Dinh Hieu Truong , Thi Chinh Ngo , Thi Le Anh Nguyen , Duy Quang Dao
RSC Poster 2025, Mar 2025, London, United Kingdom
Poster de conférence hal-05161633 v1

High-level calculation for assessing OH-induced oxidation of pentachlorophenol

Nissrin Alharzali , Ivan Černušák , Hisham Khalifeh Al Rawas , Sonia Taamalli , Abderrahman El Bakali et al.
WATOC 2025, Jun 2025, Oslo, Norway
Poster de conférence hal-05135370 v1

HO•-initiated degradation of β-endosulfan pesticide in the aqueous phase: A theoretical study

Dinh Hieu Truong , Nguyen Thi Ai Nhung , Thi Le Anh Nguyen , Thi Chinh Ngo , Thong Le Minh-Pham et al.
15th international forum on green technology and management (IFGTM 2025), Jul 2025, Hue City, Vietnam
Poster de conférence hal-05192041 v1

The environmental degradation of fenpyrazamine fungicide induced by HO• radical in water: a theoretical study

Hisham K. Al Rawas , Dinh Hieu Truong , Emma Schell , Jennifer Faust , Sonia Taamalli et al.
#LatinXChem24 Twitter Poster Conference, Oct 2024, Mexico City (online), Mexico
Poster de conférence hal-04863331 v1

A mechanistic and kinetics study of the hydroxyl radical-initial oxidation reaction of β-endosulfan pesticide in the aqueous phase

Dinh Hieu Truong , Thi Yen Nhi Pham , Thi Chinh Ngo , Thi Le Anh Nguyen , Sonia Taamalli et al.
The 10th Virtual Winter School on Computational Chemistry, Jan 2024, Lausanne, Switzerland
Poster de conférence hal-04463406 v1

Sulfate Radical Anion-Initiated Oxidation of Metazachlor Herbicide in the Gas and Aqueous Phase : A Mechanistic and Kinetic Study

Dinh Hieu Truong , Thi Ai Nhung Nguyen , Sonia Taamalli , Abderrahman El Bakali , Florent Louis et al.
#LatinXChem24 Twitter Poster Conference, Oct 2024, Mexico City (online), Mexico
Poster de conférence hal-04864622 v1

A theoretical study on the HO●-initiated oxidation of chlorpyrifos pesticide: Mechanism, kinetics, and ecotoxicity

Hisham K. Al Rawas , Dinh Hieu Truong , Thi Le Anh Nguyen , Nissrin Alharzali , Sonia Taamalli et al.
2024 scientific day of the Labex CaPPA, Mar 2024, Villeneuve d'Ascq, France
Poster de conférence hal-04558241 v1

Endosulfan Oxidation Initiated by Hydroxyl Radical in The Aqueous Phase: A Mechanistic and Kinetic Study

Dinh Hieu Truong , Thi Yen Nhi Pham , Thi Chinh Ngo , Thi Le Anh Nguyen , Sonia Taamalli et al.
Canadian Chemistry Conference and Exhibition (CSC 2024), Jun 2024, Winnipeg, Canada
Poster de conférence hal-04628688 v1

Is High-level Calculation Necessary for Assessing the Atmospheric Reactivity of Pentachlorophenol with Hydroxyl Radical? DFT vs. Ab initio Calculations

Nissrin Alharzali , Ivan Černušák , Hisham K. Al Rawas , Sonia Taamalli , Abderrahman El Bakali et al.
19th Central European Symposium on Theoretical Chemistry, Sep 2024, Sveti Martin na Muri, Croatia
Poster de conférence hal-04863246 v1

Solvent Effects on the Oxidation of Carbofuran Pesticide Initiated by Hydroxyl Radicals – A Computational Study

Dinh Hieu Truong , Thanh Binh Nguyen , Thi Chinh Ngo , Thi Le Anh Nguyen , Sonia Taamalli et al.
#LatinXChem24 Twitter Poster Conference, Oct 2024, Mexico City (online), Mexico
Poster de conférence hal-04864627 v1

Hydroxyl radical-initiated oxidation of β-endosulfan pesticide in the aqueous phase: A mechanistic and kinetics study

Dinh Hieu Truong , Thi Yen Nhi Pham , Thi Chinh Ngo , Thi Le Anh Nguyen , Sonia Taamalli et al.
#RSCPoster LinkedIn Conference, Mar 2024, London, United Kingdom
Poster de conférence hal-04528955 v1

Carbofuran oxidation by HO radical in the gas phase

Dinh Hieu Truong , Thi Chinh Ngo , Thi Le Anh Nguyen , Sonia Taamalli , Abderrahman El Bakali et al.
#RSCPoster LinkedIn Conference, Mar 2024, London, United Kingdom
Poster de conférence hal-04528931 v1

The environmental oxidation of phosmet insecticide by HO• radical in gas and water: Mechanism, kinetics, and ecotoxicity

Hisham K. Al Rawas , Reem Al Mawla , Thi Yen Nhi Pham , Dinh Hieu Truong , Thi Le Anh Nguyen et al.
#RSCPoster LinkedIn Conference, Mar 2024, Villeneuve d'Ascq, France
Poster de conférence hal-04558273 v1

HOꞏ-initiated Oxidation of Quinmerac Herbicide in Aqueous Media: Mechanistic and Kinetic Studies

Thi Chinh Ngo , Sonia Taamalli , Zainab Srour , Valérie Fèvre-Nollet , Abderrahman El Bakali et al.
2023 #RSCPoster Twitter conference,, Feb 2023, London, United Kingdom
Poster de conférence hal-04015767 v1

Theoretical study of OH-initiated decomposition of chlorpyrifos in the gaseous and aqueous phases

Nissrin Alharzali , Dinh Hieu Truong , Thi Chinh Ngo , Thi Le Anh Nguyen , Hisham K. Al Rawas et al.
17th International Congress of Quantum Chemistry (ICQC), Jun 2023, Bratislava, Slovakia
Poster de conférence hal-04140828 v1

A theoretical study of Thiram fungicide decomposition by HO radical in the aqueous phase

Dinh Hieu Truong , Thi Chinh Ngo , Thi Le Anh Nguyen , Thanh Tung Nguyen , Sonia Taamalli et al.
#LatinXChem2023 Twitter Poster Conference, Oct 2023, Mexico City/Virtual, Mexico
Poster de conférence hal-04255873 v1

A theoretical study on the environmental oxidation of phosmet insecticide by HO• radical

Hisham K. Al Rawas , Reem Al Mawla , Thi Yen Nhi Pham , Dinh Hieu Truong , Thi Le Anh Nguyen et al.
#LatinXChem23 Conference, Oct 2023, Mexico City/Virtual, Mexico
Poster de conférence hal-04262801 v1

Ozonolysis of Phosmet Insecticide in the Gas Phase – Mechanistic and Kinetics Study

Duy Quang Dao , Dinh Hieu Truong , Thi Yen Nhi Pham , Thi Le Anh Nguyen , Thi Chinh Ngo et al.
Virtual Winter School on Computational Chemistry 2023, Feb 2023, Lausanne, Switzerland
Poster de conférence hal-04005685 v1

Mechanistic and Kinetic Studies on the Oxidation of Quinmerac Herbicide Initiated by HO Radical in Aqueous Media

Thi Chinh Ngo , Sonia Taamalli , Zainab Srour , Valerie Fèvre-Nollet , Abderrahman El Bakali et al.
Virtual Winter School on Computational Chemistry 2023, Feb 2023, Lausanne, Switzerland
Poster de conférence hal-04005686 v1

Excited-State Intramolecular Proton Transfer (ESIPT) of Acridone - A TD-DFT Study

Thi Le Anh Nguyen , Dinh Hieu Truong , Thi Chinh Ngo , Duy Quang Dao
2023 #RSCPoster Twitter conference, Feb 2023, London, United Kingdom
Poster de conférence hal-04015799 v1

Mechanistic and kinetic studies of H-abstraction reactions from fenpyrazamine fungicide by HO• radicals in aqueous phase

Hisham K. Al Rawas , Cam-Tu Phan Dang , Dinh Hieu Truong , Thi Le Anh Nguyen , Emma Schell et al.
2023 #RSCPoster Twitter Conference, Feb 2023, London, United Kingdom
Poster de conférence hal-04087967 v1

Hydroxyl radical initiated degradation of alpha-endosulfan insecticide in water - A mechanistic and kinetics study

Dinh Hieu Truong , Thi Chinh Ngo , Thi Le Anh Nguyen , Sonia Taamalli , Valerie Fèvre-Nollet et al.
#LatinXChem23 Twitter Poster Conference, Oct 2023, Mexico City/Virtual, Mexico
Poster de conférence hal-04257269 v1

The Mechanistic and Kinetics of the Oxidation of Chlorpyrifos by Hydroxyl Radicals in the Environment

Dinh Hieu Truong , Duy Quang Dao , Sonia Taamalli , Florent Louis , Thi Chinh Ngo et al.
2023 #RSCPoster Twitter conference, Feb 2023, London, United Kingdom
Poster de conférence hal-04015745 v1

Insight into the excited-state intramolecular proton transfer of Paratrimerin C – A TD-DFT study

Thi Le Anh Nguyen , Dinh Hieu Truong , Thi Chinh Ngo , Duy Quang Dao
10th Asia-Pacific Association of Theoretical and Computational Chemistry Conference (APATCC), Feb 2023, Quy Nhon, Vietnam
Poster de conférence hal-04005712 v1

Oxidation of phosmet insecticide initiated by HO• radical in air and water environments: mechanistic, kinetic, and ecotoxicity studies

Hisham K. Al Rawas , Reem Al Mawla , Thi Yen Nhi Pham , Dinh Hieu Truong , Thi Le Anh Nguyen et al.
2023 iCACGP-IGAC ECR online conference, Nov 2023, Boulder, United States
Poster de conférence hal-04388231 v1

Oxidation of phosmet herbicide initiated by HO·radical in air and water environments: mechanistic and kinetic studies

Florent Louis , Hisham K. Al Rawas , Reem Al Mawla , Dinh Hieu Truong , Thi Yen Nhi Pham et al.
2023 #RSCPoster Twitter Conference, Feb 2023, London, United Kingdom
Poster de conférence hal-04087980 v1

A Computational Study on the alpha-Endosulfan Decomposition by Hydroxyl Radicals in the Aqueous Phase – A Wastewater Treatment Implication

Duy Quang Dao , Dinh Hieu Truong , Thi Chinh Ngo , Thi Le Anh Nguyen , Sonia Taamalli et al.
2023 Twitter Latin American Conference on Environmental and Chemical Process Systems Engineering #LatinEnvChemPSE, Jul 2023, Mexico city, Mexico
Poster de conférence hal-04184519 v1

Insight into the Excited-State Intramolecular Proton Transfer (ESIPT) of Paratrimerin C – A TD-DFT study

Thi Le Anh Nguyen , Dinh Hieu Truong , Thi Chinh Ngo , Duy Quang Dao
Virtual Winter School on Computational Chemistry 2023, Feb 2023, Lausanne, Switzerland
Poster de conférence hal-04005687 v1

Mechanistic and Kinetic Studies of Hydroxyl-initiated Oxidation of Quinmerac Herbicide in Aqueous Media

Thi Chinh Ngo , Sonia Taamalli , Zainab Srour , Valerie Fèvre-Nollet , Marc Ribaucour et al.
10th Asia-Pacific Association of Theoretical and Computational Chemistry Conference (APATCC), Feb 2023, Quy Nhon, Vietnam
Poster de conférence hal-04005704 v1

Chlorpyrifos Insecticide Oxidation by Hydroxyl Radicals in the Environment: Mechanistic, Kinetics, and Ecotoxicity Evaluation

Dinh Hieu Truong , Duy Quang Dao , Sonia Taamalli , Florent Louis , Thi Chinh Ngo et al.
10th Asia-Pacific Association of Theoretical and Computational Chemistry Conference (APATCC), Feb 2023, Quy Nhon, Vietnam
Poster de conférence hal-04005708 v1

A Mechanistic and Kinetics Study of Ozonation of Phosmet Insecticide in the Atmospheric Conditions

Duy Quang Dao , Thi Yen Nhi Pham , Hisham Khalifeh Al Rawas , Thi Le Anh Nguyen , Sonia Taamalli et al.
2023 #RSCPoster Twitter Conference, Feb 2023, London, United Kingdom
Poster de conférence hal-04015723 v1

Mechanistic and kinetic studies of the HO•-initiated reaction of fenpyrazamine fungicide in the aqueous phase

Hisham K. Al Rawas , Dinh Hieu Truong , Thi Le Anh Nguyen , Emma Schell , Sonia Taamalli et al.
Canadian Chemistry Conference and Exhibition (CSC 2023), Jun 2023, Vancouver, Canada
Poster de conférence hal-04133532 v1

A study of the degradation of tetrachlorophenol in the atmosphere by hydroxyl radicals

Hisham K. Al Rawas , Florent Louis , Sonia Taamalli , Nissrin Alharzali , Abderrahman El Bakali et al.
3rd European Symposium on Chemical Bonding CBOND2022, Sep 2022, Amsterdam, Netherlands
Poster de conférence hal-03812680 v1

Decomposition of Metazachlor by Ozone in the Gas Phase: A Computational Study

Duy Quang Dao , Dinh Hieu Truong , Thi Chinh Ngo , Thi Le Anh Nguyen , Sonia Taamalli et al.
LatinXChem 2022 Conference, Nov 2022, Mexico City, Mexico
Poster de conférence hal-03884209 v1

Competition between iron ions chelating-based antioxidant properties and Fenton-type pro-oxidant risks of rosmarinic acid

Dinh Hieu Truong , Thi Chinh Ngo , Nguyen Thi Ai Nhung , Duong Tuan Quang , Nguyen Thi Le Thanh et al.
RSC Poster Twitter Conference, Mar 2022, London, United Kingdom
Poster de conférence hal-03598034 v1

Atmospheric reactivity of pentachlorophenol with OH Radicals: abstraction and addition reaction pathways

Nissrin Alharzali , Hisham K. Al Rawas , Sonia Taamalli , Abderrahman El Bakali , Florent Louis et al.
LatinXChem 2022 Conference, Nov 2022, Mexico City, Mexico
Poster de conférence hal-03964507 v1

A theoretical study of the OH-initiated atmospheric degradation of pentachlorophenol

Nissrin Alharzali , Hisham K. Al Rawas , Sonia Taamalli , Abderrahman El Bakali , Florent Louis et al.
RSC Poster Twitter Conference, Mar 2022, London, United Kingdom
Poster de conférence hal-03598095 v1
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Theoretical study of radical scavenging activity and chemical repair of damaged DNA by natural oxygenated diterpenoids

Thi Chinh Ngo , Duy Quang Dao , Tam V.-T. Mai , Dinh Hieu Truong , Thi Le Anh Nguyen et al.
Virtual Winter School on Computational Chemistry 2022, Feb 2022, Lausanne, Switzerland
Poster de conférence hal-03592015 v1

Metazachlor herbicide decomposition initiated by ozone and sulfate radical anion in environmental conditions – A mechanistic and kinetic study

Duy Quang Dao , Thi Chinh Ngo , Zainab Srour , Dinh Hieu Truong , Sonia Taamalli et al.
Canadian Chemistry Conference and Exhibition CCCE 2022, Jun 2022, Calgary, Canada
Poster de conférence hal-03765354 v1

Detailed Kinetic Study of stilbene reaction formation from benzyl radicalat high temperature

Dorra Khiri , Sonia Taamalli , Abderrahman El Bakali , Florent Louis , Marc Ribaucour et al.
Twitter Latin American Conference EnvChemPSE 2022, Jul 2022, Mexico, Mexico
Poster de conférence hal-03810401 v1

Theoretical study of the OH-initiated atmospheric degradation of pentachlorophenol

Nissrin Alharzali , Hisham K. Al Rawas , Sonia Taamalli , Abderrahman El Bakali , Florent Louis et al.
18th Central European Symposium on Theoretical Chemistry, Sep 2022, Balatonszárszó, Hungary
Poster de conférence hal-03812614 v1

Oxidation of Quinmerac by HO radical in aqueous media: A possible water treatment process

Thi Chinh Ngo , Sonia Taamalli , Zainab Srour , Valerie Fèvre-Nollet , Abderrahman El Bakali et al.
LatinXChem 2022 Conference, Nov 2022, Mexico City, Mexico
Poster de conférence hal-03884226 v1

OH-radical-induced degradation of Metazachlor herbicide in aqueous phase - A kinetics and mechanistic study

Duy Quang Dao , Thi Chinh Ngo , Dinh Hieu Truong , Zainab Srour , Sonia Taamalli et al.
RSC Poster Twitter Conference, Mar 2022, London, United Kingdom
Poster de conférence hal-03597969 v1

Numerical investigation of Stilbene formation from benzyl radicals at high temperature

Ines Bouchene , Dorra Khiri , Sonia Taamalli , Abderrahman El Bakali , Florent Louis et al.
RSC Poster Twitter Conference, Mar 2022, London, United Kingdom
Poster de conférence hal-03598129 v1
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Flavonoid-based Iridium (III) complexes for tunable emission

Thi Le Anh Nguyen , Duy Quang Dao
Virtual Winter School on Computational Chemistry 2022, Feb 2022, Lausanne, Switzerland. 2022, ⟨10.1080/00268976.2022.2026509⟩
Poster de conférence hal-03592012 v1

OH-initiated atmospheric degradation of phosmet insecticide

Reem Al Mawla , Sonia Taamalli , Abderrahman El Bakali , Florent Louis , Ivan Černušák et al.
2022 scientific day of labex CaPPA, Mar 2022, Villeneuve d'Ascq, France
Poster de conférence hal-03604436 v1

Ozonolysis of Metazachlor Herbicide in the Atmosphere: Mechanistic and Kinetic Study

Duy Quang Dao , Dinh Hieu Truong , Thi Chinh Ngo , Thi Le Anh Nguyen , Sonia Taamalli et al.
Twitter Latin American Conference EnvChemPSE 2022, Jul 2022, Mexico city, Mexico
Poster de conférence hal-03765370 v1

OH-initiated atmospheric degradation of 2,3,4,5-chlorophenol insectide

Hisham K. Al Rawas , Nissrin Alharzali , Sonia Taamalli , Abderrahman El Bakali , Florent Louis et al.
2022 scientific day of labex CaPPA, Mar 2022, Villeneuve d'Ascq, France
Poster de conférence hal-03604425 v1

Interaction Behaviors and SERS Spectra of Chlorpyrifos Insecticide Adsorbed on Silver Nanoparticles

Duy Quang Dao , Quang Thang Trinh , Thi Chinh Ngo , Dinh Hieu Truong , Thi Le Anh Nguyen
The Third European Symposium on Chemical Bonding, CBOND2022,, Sep 2022, Amsterdam, Netherlands
Poster de conférence hal-03782060 v1

Reactivity of H Atoms with Halogenated Polycyclic Aromatic Hydrocarbons

Nesrine Bekkal , Sonia Taamalli , Abderrahman El Bakali , Florent Louis , Marc Ribaucour et al.
Canadian Chemistry Conference and Exhibition CCCE, Jun 2022, Calgary, Canada
Poster de conférence hal-03810376 v1

A theoretical study of the OH-initiated atmospheric degradation of several polychlorophenols

Hisham K. Al Rawas , Nissrin Alharzali , Sonia Taamalli , Abderrahman El Bakali , Florent Louis et al.
Canadian Chemistry Conference and Exhibition CCCE, Jun 2022, Calgary, Canada.
Poster de conférence hal-03810383 v1

Reactivity of Halogenated Polycyclic Aromatic Hydrocarbons with H Atoms

Nesrine Bekkal , Sonia Taamalli , Dorra Khiri , Abderrahman El Bakali , Marc Ribaucour et al.
26th International Symposium on Gas Kinetics and Related Phenomena, Aug 2022, Rennes, France
Poster de conférence hal-03812526 v1

Numerical investigation of trans-stilbene formation from benzyl radical at high temperature

Dorra Khiri , Sonia Taamalli , Abderrahman El Bakali , Florent Louis , Marc Ribaucour et al.
26th International Symposium on Gas Kinetics and Related Phenomena, Aug 2022, Rennes, France
Poster de conférence hal-03812545 v1

OH-initiated reaction of phosmet herbicide in the atmosphere

Florent Louis , Duy Quang Dao , Reem Al Mawla , Dinh Hieu Truong , Thi Chinh Ngo et al.
3rd European Symposium on Chemical Bonding CBOND2022, Sep 2022, Amsterdam, Netherlands
Poster de conférence hal-03812694 v1

Ozonation of Phosmet Insecticide in the Gas and Aqueous Phase: A Mechanistic and Kinetic Study

Duy Quang Dao , Thi Yen Nhi Pham , Hisham K. Al Rawas , Thi Le Anh Nguyen , Sonia Taamalli et al.
LatinXChem 2022 Conference, Nov 2022, Mexico city, Mexico
Poster de conférence hal-03884198 v1
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A DFT study on radical scavenging activity and chemical repair of damaged DNA by natural diterpenoids

Thi Chinh Ngo , Duy Quang Dao , Tam V.-T. Mai , Dinh Hieu Truong , Thi Le Anh Nguyen et al.
2022 #RSCPoster Twitter Conference, Mar 2022, London, United Kingdom
Poster de conférence hal-03596844 v1

Theoretical insight on antioxidant and UV absorption activities of Aaptamines

Nguyen Thi Le Thanh , Thi Hoai Nam Doan , Dinh Hieu Truong , Dorra Khiri , Sonia Taamalli et al.
Twitter Poster RSC Conference, Mar 2022, London, United Kingdom
Poster de conférence hal-03598052 v1

A theoretical study of the kinetics of the H-abstraction reaction from triphenylene, benzo[e]pyrene, dibenzo[fg,op]naphtacene, and coronene by H atoms: implications in combustion chemistry

Dorra Khiri , Sonia Taamalli , Abderrahman El Bakali , Florent Louis , Ivan Černušák et al.
RSC Poster Twitter Conference, Mar 2022, London, United Kingdom
Poster de conférence hal-03598119 v1

Brominated Polycyclic Aromatics Hydrocarbons Reactivity with H Atoms

Nesrine Bekkal , Sonia Taamalli , Dorra Khiri , Marc Ribaucour , Abderrahman El Bakali et al.
Journées François Lacas des Doctorants en Combustion, Mar 2022, Nancy, France
Poster de conférence hal-03810435 v1

Impact of the bromine presence on H-transfer reactions from soot precursors

Nesrine Bekkal , Sonia Taamalli , Dorra Khiri , Marc Ribaucour , Abderrahman El Bakali et al.
RSC Poster Twitter Conference, Mar 2022, London, United Kingdom
Poster de conférence hal-03598099 v1

A theoretical study of the atmospheric fate of phosmet insecticide

Reem Al Mawla , Sonia Taamalli , Abderrahman El Bakali , Florent Louis , Ivan Černušák et al.
RSC Poster Twitter Conference, Mar 2022, London, United Kingdom
Poster de conférence hal-03598111 v1

Reactivity of 2,3,4,5-tetrachlorophenol with OH radicals in the atmosphere: A theoretical study

Hisham K. Al Rawas , Nissrin Alharzali , Sonia Taamalli , Abderrahman El Bakali , Florent Louis et al.
Twitter Latin American Conference EnvChemPSE 2022, Jul 2022, Mexico, Mexico
Poster de conférence hal-03810391 v1

A theoretical study of the OH-initiated atmospheric degradation of several polychlorophenols

Hisham K. Al Rawas , Nissrin Alharzali , Sonia Taamalli , Abderrahman El Bakali , Florent Louis et al.
26th International Symposium on Gas Kinetics and Related Phenomena, Aug 2022, Rennes, France.
Poster de conférence hal-03812537 v1

Degradation of Metazachlor Herbicide by Hydroxyl HO• Radical in Aqueous Phase - A Theoretical Insight

Duy Quang Dao , Thi Chinh Ngo , Dinh Hieu Truong , Zainab Srour , Sonia Taamalli et al.
Virtual Winter School on Computational Chemistry, Feb 2022, Lausanne, Switzerland
Poster de conférence hal-03586600 v1

Hydrogen’s Reactivity with Halogenated Polycyclic Aromatic Hydrocarbons

Nesrine Bekkal , Sonia Taamalli , Abderrahman El Bakali , Florent Louis , Marc Ribaucour et al.
Twitter Latin American Conference EnvChemPSE 2022, Jul 2022, Mexico, Mexico
Poster de conférence hal-03810411 v1

Do the transition metal ions (Fe, Cu) influence on the oxidation of L-proline amino acid initiated by HO radical in the aqueous phase?

Dinh Hieu Truong , Thi Hoang Lan Nguyen , Duy Quang Dao
LatinXChem 2022 Conference, Dec 2022, Mexico City, Mexico
Poster de conférence hal-03884230 v1

Competition between iron ions chelating-based antioxidant properties and Fenton-type pro-oxidant risks of rosmarinic acid

Dinh Hieu Truong , Thi Chinh Ngo , Nguyen Thi Ai Nhung , Duong Tuan Quang , Nguyen Thi Le Thanh et al.
Virtual Winter School on Computational Chemistry, Feb 2022, Lausanne, Switzerland
Poster de conférence hal-03586599 v1

Gas-phase OH-initiated degradation of metazachlor herbicide

Florent Louis , Doha Kdouh , Dinh Hieu Truong , Zainab Srour , Thi Chinh Ngo et al.
RSC Poster Twitter Conference, Mar 2022, London, United Kingdom
Poster de conférence hal-03598070 v1

Insights in the atmospheric reactivity of OH radicals with 2,3,4,5-chlorophenol

Hisham K. Al Rawas , Nissrin Alharzali , Sonia Taamalli , Abderrahman El Bakali , Florent Louis et al.
RSC Poster Twitter Conference, Mar 2022, London, United Kingdom
Poster de conférence hal-03598081 v1

Reactivity of H Atoms with Halogenated Polycyclic Aromatics Hydrocarbons

Nesrine Bekkal , Sonia Taamalli , Dorra Khiri , Marc Ribaucour , Abderrahman El Bakali et al.
2022 scientifc day of Labex CaPPA, Mar 2022, Villeneuve d'Ascq, France
Poster de conférence hal-03604402 v1

Atmospheric reactivity of phosmet insecticide

Florent Louis , Sonia Taamalli , Reem Al Mawla , Hisham K. Al Rawas , Dinh Hieu Truong et al.
LatinXChem 2022 Conference, Nov 2022, Mexico City, Mexico
Poster de conférence hal-03964458 v1

Unraveling the atmospheric degradation of metazachlor

Zainab Srour , Doha Kdouh , Sonia Taamalli , Dorra Khiri , Valérie Fèvre-Nollet et al.
18th European Symposium on Organic Reactivity (ESOR2021), Sep 2021, Amsterdam, Netherlands
Poster de conférence hal-03358430 v1

A theoretical study of the potential energy surface for the isomerization reaction of fluoranthene to aceanthrylene: Implications for combustion chemistry

Dorra Khiri , Sonia Taamalli , Duy Quang Dao , Thanh Binh Nguyen , Laurent Gasnot et al.
LatinXChem 2021, Sep 2021, virtually twitter conference, Mexico
Poster de conférence hal-03358121 v1

Atmospheric gas phase OH-initiated degradation of metazachlor herbicide

Zainab Srour , Doha Kdouh , Sonia Taamalli , Marc Ribaucour , Abderrahman El Bakali et al.
ournées « Théorie, Modélisation et Simulation », visioconférence, Dec 2021, Rennes, France
Poster de conférence hal-03584979 v1

Unraveling the atmospheric degradation of metazachlor

Florent Louis , Doha Kdouh , Zainab Srour , Sonia Taamalli , Dorra Khiri et al.
LatinXChem2021, Sep 2021, virtually twitter conference, Mexico
Poster de conférence hal-03358349 v1

Isomerization reaction of fluoranthene to pyrene: A DFT study

Duy Quang Dao , Thanh Binh Nguyen , Dorra Khiri , Laurent Gasnot , Florent Louis et al.
The Fourth International Conference on Computational Science and Engineering (ICCSE-4), Jul 2019, Ho-Chi Minh City, Vietnam
Poster de conférence hal-03087641 v1

A theoretical study of pyrene formation from fluoranthene

Dorra Khiri , Duy Quang Dao , Thanh Binh Nguyen , Laurent Gasnot , Florent Louis et al.
11th International Conference on Chemical Kinetics, Jun 2019, Orléans, France
Poster de conférence hal-03087646 v1