Publications

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TECHNICAL ARTICLES

(*Corresponding Author)

[J52] mHDFS-HoF: A Generalized multi-level Homodesmotic Fragment-Separation Reaction Based Program for Heat-of-Formation Calculation for Acyclic Hydrocarbons

JOURNAL OF COMPUTATIONAL CHEMISTRY

Hieu T. Nguyen*, Tam V.-T. Mai, Lam K. Huynh*

2018 (accepted)

[J51] A theoretical study on the molecular encapsulation of luteolin and pinocembrin with various derivatized beta-cyclodextrins

JOURNAL OF MOLECULAR STRUCTURE

Panupong Mahalapbutr, Kanokwan Thitinanthavet, Thadsanee kedkham, Nguyen Huy, Theu Le, Supaporn Dokmaisrijan, Lam K. Huynh, Nawee Kungwan, and Thanyada Rungrotmongkol*

2018 (accepted) .

[J50] Detailed Kinetics of Tetrafluoroethene Ozonolysis

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tam V.-T. Mai, Minh v. Duong, Hieu T. Nguyen, Lam K. Huynh*

2018, 20, 28059-28067, |DOI: 10.1039/C8CP05386C |.

[J49] Low-Temperature Oxidation Kinetics of Biodiesel Molecules: Rate Rules for Concerted HO2 Elimination from Alkyl-Ester Peroxy Radicals

JOURNAL OF PHYSICAL CHEMISTRY A

Xuan T. Le, Tam V.-T. Mai, Kuang C. Lin, Lam K. Huynh*

2018 , 122, 8259-8273, |DOI: 10.1021/acs.jpca.8b05070 |.

[J48] On-the-fly Kinetics of Hydrogen Abstraction from Polycyclic Aromatic Hydrocarbons by Methyl/Ethyl Radicals

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tam V.-T. Mai, Artur Ratkiewicz, An Le, Minh v. Duong, Thanh N. Truong, Lam K. Huynh*

2018, 20, 23578-23592, |DOI: 10.1039/C8CP03718C |.

[J47] Ab Initio Chemical Kinetics of the CH2OO + C2F4 Reaction

CHEMICAL PHYSICS LETTERS

Tam V.-T. Mai, Minh v. Duong, Hieu Nguyen, Kuang C. Lin, Lam K. Huynh*

2018, 706: 280-284 |DOI: 0.1016/j.cplett.2018.06.013|.

[J46] Comments on "Theoretical Investigation on H Abstraction Reaction Mechanisms and Rate Constants of Sevoflurane with the OH Radical" (Chemical Physics Letters 692 (2018) 345-352)

CHEMICAL PHYSICS LETTERS

Tam V.-T. Mai, Minh v. Duong, Lam K. Huynh*

2018, 696: 67-69 |DOI: 10.1016/j.cplett.2018.02.044|.

[J45] Prediction Model for Anti-malarial Activities of Hemozoin Inhibitors using Physicochemical Properties

ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Farhana Mosaddeque, Shusaku Mizukami, Mohamed Gomaa Kamel, Awet Alem Teklemichael, Truong Van Dat, Satoshi Mizuta, Dinh Van Toan, Ali Mahmoud Ahmed, Nguyen Lam Vuong, Mohamed Tamer Elhady, Hoang Thi Giang, Tran Ngoc Dang, Michiko Fukuda, Lam K. Huynh, Yoshimasa Tanaka, Tim Egan, Osamu Kaneko, Nguyen Tien Huy*, Hirayama Kenji.

2018, 62, e02424-17 |DOI: 10.1128/AAC.02424-17|.

[J44] Detailed Kinetic Modeling of Thermal Decomposition of o-Methoxyphenol - A Model Compound for Biomass Lignin

BIOMASS AND BIOENERGY

Thoa T. Nguyen, Tam V.-T. Mai, Lam K. Huynh*

2018, 112: 45-60 |DOI: 10.1016/j.biombioe.2018.02.006|.

[J43] Ab initio Kinetics of the HOSO2 + 3O2 → SO3 + HO2 Reaction

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tam V.-T. Mai, Minh v. Duong, Hieu T. Nguyen, Lam K. Huynh*

2018, 20: 6677-6687 |DOI: 10.1039/C7CP07704A|.

[J42] Global Minimum Profile Error (GMPE) - A Least-Squares-Based Approach for Extracting Macroscopic Rate Coefficients for Complex Gas-phase Chemical Reactions

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Minh v. Duong, Hieu T. Nguyen, Tam V.-T. Mai, Lam K. Huynh*

2018, 20(2): 1231-1239 |DOI: 10.1039/C7CP06340G|.

[J41] Identification of Hindered Internal Rotational Mode for Complex Chemical Species: A Data Mining Approach with Multivariate Logistic Regression Model

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Triet H.-M. Le, Tung T. Tran, Lam K. Huynh*

2018, 172: 10-16 |DOI: j.chemolab.2017.11.006|.

[J40] Ab Initio Dynamics of Unimolecular Decomposition of β-propiolactone and β-propiolactam

CHEMICAL PHYSICS LETTERS

Tam V.-T. Mai, Minh v. Duong, Xuan T. Le, Lam K. Huynh*

2017, 686: 55-59 |DOI: 10.1016/j.cplett.2017.08.033|.

[J39] Migration and Desorption of Hydrogen Atom and Molecule on/from Graphene

CARBON

Hoai T. Nguyen, Lam K. Huynh and Thanh N. Truong*

2017, 121: 248-256 |DOI: 10.1016/j.carbon.2017.05.069|.

[J38] Detailed Kinetic Mechanism for CH3OO + NO Reaction - An Ab Initio Study

COMPUTATIONAL AND THEORETICAL CHEMISTRY

Hoai T. Nguyen, Tam V.-T. Mai and Lam K. Huynh*

2017, 1113: 14-23 DOI: 10.1016/j.comptc.2017.04.015|.

[J37] Kinetics of Thermal Unimolecular Decomposition of Acetic Anhydride - An Integrated Deterministic and Stochastic Model

JOURNAL OF PHYSICAL CHEMISTRY A

Tam V.-T. Mai, Minh v Duong, Hieu Nguyen, Kuang C. Lin and Lam K. Huynh*

2017, 121 (16), 3028–3036 |DOI: 10.1021/acs.jpca.7b00015|.

[J36] A Combined High-Temperature Experimental and Theoretical Kinetic Study of Dimethyl Carbonate with OH Radicals

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fethi Khaled, Binod Raj Giri*, Milán Szőri, Tam V.-T. Mai, Lam K. Huynh*, Aamir Farooq

2017, 19, 7147-7157. |DOI: 10.1039/C6CP07318B|.

[J35] Algorithm for Auto-Generation of Hindered Internal Rotation Parameters for Complex Chemical Systems

COMPUTATIONAL AND THEORETICAL CHEMISTRY

Triet H.-M. Le, Son T. Do, Lam K. Huynh*

2017, 1100, 61-69 |DOI: 10.1016/j.comptc.2016.12.011|.

[J34] Effects of Structure and Size of Ni Nanocatalysts on Hydrogen Selectivity via Water-Gas-Shift Reaction - A First-Principles-Based Kinetic Study

CATALYSIS TODAY

Mingxia Zhou, Thong N. Le, Lam K. Huynh, Bin Liu*

2017, 280, 210-219 |DOI: 10.1016/j.cattod.2016.07.018|.

[J33] Performance of First-Principles based Reaction Class Transition State Theory

JOURNAL OF PHYSICAL CHEMISTRY B

Artur Ratkiewicz, Lam K. Huynh and Thanh N. Truong*

2016, 120 (8), 1871-84 |DOI: 10.1021/acs.jpcb.5b09564|.

[J32] Ab initio Chemical Kinetics for the HCCO + H Reaction

COMBUSTION SCIENCE AND TECHNOLOGY

Pham-Cam Nam, P. Raghunath, Lam K. Huynh, Shucheng Xu, M. C. Lin*

2016, 188 (7), 1095-1114 |DOI: 10.1080/00102202.2016.1151878|.

[J31] Direct ab initio Study of the C6H6 + CH3/C2H5 = C6H5 + CH4/C2H6 Reactions

CHEMICAL PHYSICS LETTERS

Tam V.-T. Mai, Artur Ratkiewicz, Minh v. Duong and Lam K. Huynh*

2016, 646, 102–109 |DOI: 10.1016/j.cplett.2015.12.063|.

[J30] A Computational Study on the Adsorption Configurations and Reactions of SiHx(x=1-4) on Clean and H-covered Si(100) Surfaces

APPLIED SURFACE SCIENCE (Q1 journal in Surfaces, Coatings and Films)

Thong N.-M. Le, P. Raghunath, Lam K. Huynh* and M. C. Lin*

2016, 387, 546-556 |DOI: 10.1016/j.apsusc.2016.06.099|.

[J29] Density function theory study of water gas shift reaction on 2Cu/ZnO surface

COMPUTATIONAL AND THEORETICAL CHEMISTRY

Cong, V. T., Huynh, L. K., Jiang, J.-C., Nhung, N. T. A. & Tat, P. V.

2016, 1081, 62-70, |DOI: 10.1016/j.comptc.2016.02.011|.

[J28] MultiSpecies-MultiChannel (MSMC) – An ab initio Parallel Thermodynamic and Kinetic Code for Complex Chemical Systems

INTERNATIONAL JOURNAL OF CHEMICAL KINETICS (Q1 journal in Physical and Theoretical Chemistry)

Minh v. Duong, Hieu T. Nguyen, Nghia Truong, Thong Le, Lam K. Huynh*

2015, 47, 564-575 |DOI: 10.1002/kin.20930|.

Website: https://sites.google.com/site/msmccode/

https://sites.google.com/site/msmccode/about-mwmc/home

[J27] Mechanism and Kinetics of Low-temperature Oxidation of a Biodiesel Surrogate - Methyl Propanoate Radicals with Oxygen Molecule

JOURNAL OF PHYSICAL CHEMISTRY A (Q1 journal in Physical and Theoretical Chemistry)

Xuan T. Le, Tam V.-T. Mai, Artur Ratkiewicz and Lam K. Huynh*

2015, 119, 3689-3703 |DOI: 10.1021/jp5128282|.

[J26] Mechanism and Kinetics of Low-Temperature Oxidation of a Biodiesel Surrogate – Methyl Acetate Radicals with Molecular Oxygen

STRUCTURAL CHEMISTRY (Q2 journal in Physical and Theoretical Chemistry)

Tam V.-T. Mai, Xuan T. Le, and Lam K. Huynh*

2015, 26(2), 431-444 |DOI: 10.1007/s11224-014-0495-2|.

[J25] SurfKin - An ab initio Kinetic Code for Modeling Surface Reactions

JOURNAL OF COMPUTATIONAL CHEMISTRY (Q1 journal in Physical and Theoretical Chemistry)

Thong Nguyen-Minh Le, Bin Liu, and Lam K. Huynh*

2014, 35, 1890–1899 |DOI: 10.1002/jcc.23704| (featured on the JCC cover, Volume 35, Issue 26).

Website: https://sites.google.com/site/surfkincode/home

[J24] Density Functional Theory Study on Mechanisms of Epoxy-Phenol Curing Reaction

JOURNAL OF COMPUTATIONAL CHEMISTRY (Q1 journal in Physical and Theoretical Chemistry)

My-Phuong Pham, Buu Q. Pham, Lam K. Huynh, Ha Q. Pham, Maurice J. Marks, and Thanh N. Truong*

2014, 35, 1630-1640 |DOI: 10.1002/jcc.23658|.

[J23] Direct ab-initio Dynamics Calculations of Thermal Rate Constants for the CH4 + O2 = CH3 + HO2 reaction

STRUCTURAL CHEMISTRY

Tam V.-T. Mai, Minh v. Duong, Xuan T. Le, Lam K. Huynh*, Artur Ratkiewicz

2014, 25, 1495-1503 |DOI: 10.1007/s11224-014-0426-2|.

[J22] Ab initio Chemical Kinetics for the HCCO + OH Reaction

CHEMICAL PHYSICS LETTERS

Tam V-T Mai, P. Raghunath, Xuan T. Le, Lam K. Huynh*, Pham-Cam Nam, M. C. Lin*

2014, 30, 175-181 |DOI: 10.1016/j.cplett.2013.11.060|.

[J21] Methanol adsorption and decomposition on ZnO(1010) surface: A density functional theory study.

APPLIED SURFACE SCIENCE

Vo, C. T., Huynh, L. K., Hung, J. Y. & Jiang, J.-C.

2013, 280, 219-224, |DOI:10.1016/j.apsusc.2013.04.135|.

[J20] Kinetics of the Hydrogen Abstraction ·C2H5 + Alkane → C2H6+ Alkyl Reaction Class: An Application of the Reaction Class Transition State Theory

THEORETICAL CHEMISTRY ACCOUNTS

Artur Ratkiewicz, Lam K. Huynh, Quoc B. Pham, Thanh N. Truong*

2013, 132:1344 |DOI: 10.1007/s00214-013-1344-x|.

[J19] RCARM: Reaction Classification Using Automated Reaction Mapping

INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Tina M. Kouri, John D. Crabtree, Lam Huynh, Anthony M. Dean, and Dinesh P. Mehta*

2013, 45(2): 125-139 |DOI: 10.1002/kin.20749|.

[J18] High-Pressure Rate Rules for Alkyl + O2 Reactions: Part 2 – The Isomerization, Cyclic Ether Formation, and β-Scission Reactions of Hydroperoxy Alkyl Radicals

JOURNAL OF PHYSICAL CHEMISTRY A

Stephanie Villano, Lam Huynh, Hans-Heinrich Carstensen, Anthony Dean*

2012, 116(21):5068 |DOI: 10.1021/jp3023887|.

[J17] High-Pressure Rate Rules for Alkyl + O2 Reactions: Part 1 - The Dissociation, Concerted Elimination, and Isomerization Channels of the Alkyl Peroxy Radical

JOURNAL OF PHYSICAL CHEMISTRY A

Stephanie Villano, Lam Huynh, Hans-Heinrich Carstensen, Anthony Dean*

2011, 15, 13425 |DOI: 10.1021/jp2079204|

[J16] Reactions of OH with Butene Isomers: Measurements of the Overall Rates and a Theoretical Study

JOURNAL OF PHYSICAL CHEMISTRY A

Subith Vasu, Lam Huynh, David Davidson, Ronald Hanson, David Golden*

2011, 115, 2549 |DOI: 10.1021/jp112294h|.

[J15] Detailed Modeling of Low-Temperature Propane Oxidation: 1. The Role of Propyl + O2 Reaction

JOURNAL OF PHYSICAL CHEMISTRY A

Lam K. Huynh, Hans-Heinrich Carstensen, Anthony M. Dean*

2010, 114, 6594–6607 |DOI: 10.1021/jp1017218|.

[J14] Kinetics of the Hydrogen Abstraction C2H3. + H-C(sp3) => C2H4 + C.(sp3) Reaction Class

JOURNAL OF PHYSICAL CHEMISTRY A

Marta Muszyńska, Artur Ratkiewicz, Lam K. Huynh, Thanh N. Truong*

2009, 113, 8327–8336 |DOI: 10.1021/jp903762x|.

[J13] Kinetics of Enol Formation from Reaction of OH with Propene

JOURNAL OF PHYSICAL CHEMISTRY A

Lam K. Huynh, Hongzhi R. Zhang, Shaowen Zhang, Eric G. Eddings, Adel F. Sarofim, Phillip R. Westmoreland, Thanh N. Truong*

2009, 113, 3177–3185 |DOI: 10.1021/jp808050j|.

[J12] Theoretical Study on Kinetics of the H2CO + O2 → HCO + HO2 Reaction

CHEMICAL PHYSICS LETTERS

Lam K. Huynh, Max Tirtowidjojo, Thanh N. Truong*

2009, 469, 81–84 |DOI: 10.1016/j.cplett.2008.12.050|.

[J11] Kinetics of 1,4 Hydrogen Migration in Alkyl Radical Reaction Class

JOURNAL OF PHYSICAL CHEMISTRY A

Barbara Bankiewicz, Lam K Huynh, Artur Ratkiewicz, Thanh N. Truong*

2009, 113, 1564–1573 |DOI: 10.1021/jp808874j|.

[J10] An Experimental and Computational Study of Methyl Ester Decomposition Pathways using Shock Tubes

PROCEEDINGS OF THE COMBUSTION INSTITUTE

Aamir Farooq, David F. Davidson, Ron K. Hanson, Lam K. Huynh, Angela Violi

2009, 32, 247-253 |DOI: 10.1016/j.proci.2008.06.084|.

[J09] Kinetic Modeling of Methyl Butanoate in Shock Tube

JOURNAL OF PHYSICAL CHEMISTRY A (Q1 journal in Physical and Theoretical Chemistry)

Lam K. Huynh, Kuang C. Lin, Angela Violi*

2008, 112, 13470-13480 |DOI: 10.1021/jp804358r|.

[J08] Thermal Decomposition of Methyl Butanoate: An ab initio Study of a Biodiesel Fuel Surrogate

JOURNAL OF ORGANIC CHEMISTRY (Q1 journal in Organic Chemistry)

Lam K. Huynh, Angela Violi*

2008, 73, 94-101 |DOI: 10.1021/jo701824n|

[J07] Kinetics Study of the OH + Alkene => H2O + Alkenyl Reaction Class

JOURNAL OF PHYSICAL CHEMISTRY A (Q1 journal in Physical and Theoretical Chemistry)

Lam K. Huynh, Kyle Barriger, Angela Violi*

2008, 112, 1436-1444 |DOI: 10.1021/jp077028i|.

[J06] Kinetics of Hydrogen Abstraction O(3P)+ Alkane => OH +Alkyl Reaction Class: An Application of the Reaction Class Transition State Theory

COMBUSTION AND FLAME (Q1 in Fuel Technology and Energy Engineering)

Lam K. Huynh, Shaowen Zhang, Thanh N. Truong*

2008, 152, 177-185 |DOI: 10.1016/j.combustflame.2007.08.006|.

[J05] Kinetics of the Hydrogen Abstraction CHO + Alkane => H2CO + Alkyl Reaction Class: An Application of the Reaction Class Transition State Theory

THEORETICAL CHEMISTRY ACCOUNTS

Lam K. Huynh, Thanh N. Truong*

2008, 120, 107-117 |DOI: 10.1007/s00214-007-0311-9|.

[J04] Theoretical Study on Mechanism of Epoxy-Amine Curing Reaction

MACROMOLECULES

Jan-Eric Ehlers, Nelson G. Rondan, Lam K. Huynh, Ha Pham, Thanh N. Truong*

2007, 40 (12), 4370-4377 |DOI: 10.1021/ma070423m|.

[J03] Combustion Modeling and Kinetic Rate Calculations for a Stoichiometric Cyclohexane Flame. Part I: Major Reaction Pathways

JOURNAL OF PHYSICAL CHEMISTRY A

Hongzhi R. Zhang*, Lam K. Huynh, Nawee Kungwan, Zhiwei Yang, Shaowen Zhang

2007, 111 (19), 4102-4115 |DOI: 10.1021/jp068237q|.

[J02] An ab initio Study on the Kinetics of Hydrogen Abstraction H + Alkene => H2 + Alkenyl Reaction Class

JOURNAL OF PHYSICAL CHEMISTRY A

Lam K. Huynh, Sylwester Panasewicz, Artur Ratkiewicz, Thanh N. Truong*

2007, 111(11), 2156-2165 |DOI: 10.1021/jp066659u|.

[J01] Kinetics of the Hydrogen Abstraction OH + Alkane => H2O + Alkyl Reaction Class: An Application of the Reaction Class Transition State Theory

JOURNAL OF PHYSICAL CHEMISTRY A

Lam K. Huynh, Artur Ratkiewicz, Thanh N. Truong*

2006, 110 (2), 473-484 |DOI: 10.1021/jp051280d|.

NONE-TECHNICAL ARTICLES

[N1] How to Choose a Right Advisor and Develop an Effective Relationship - A dedication to Vietnamese students

Lam K. Huynh*, Hai H. Dinh, Thi D. Dang

2009. The latest version can be found here.