Journal Papers

Our Papers (updated 2024/04/12)

 

Yu-Ju Chiang, Wan-Chou Huang, Chou-Hsun Han, Chen-Lin Liu*, Cheng-Cheng Tsai, and Wei-Ping Hu* (2024) Near-edge X-ray Absorption Fine Structure Spectra and Specific Dissociation of Small Peptoid Molecules. The Journal of Chemical Physics 160, 074305.[PDF File]

DOI: 10.1063/5.0188660

Rubén Meana-Pañeda, Jingjing Zheng, Junwei Lucas Bao, Shuxia Zhang, Benjamin J. Lynch , José C. Corchado, Yao-Yuan Chuang, Patton L. Fast, Wei-Ping Hu, Yi-Ping Liu, Gillian C. Lynch, Kiet A. Nguyen, Charles F. Jackels, Antonio Fernández-Ramos, Benjamin A. Ellingson, Vasilios S. Melissas, Jordi Villà, Ivan Rossi, Elena L. Coitiño, Jingzhi Pu, Titus V. Albu, Rui Ming Zhang, Xuefei Xu, Artur Ratkiewicz, Rozeanne Steckler, Bruce C. Garrett, Alan D. Isaacson, Donald G. Truhlar* (2024) Polyrate 2023: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement. Computer Physics Communications 294, 108933.[PDF File]

DOI: 10.1016/j.cpc.2023108933

Ruiyang Xiao, Yunxiang Meng, Yifu Fu, Stanisław Wacławek, Zongsu Wei, Richard Spinney, Dionysios D. Dionysiou, Weizhi Zeng*, Wei-Ping Hu* (2023) The overlooked carbonate radical in micropollutant degradation: An insight into hydration interaction. Chemical Engineering Journal 474, 145245.[PDF File]

DOI: 10.1016/j.cej.2023.145245

Jhih-Hong Huang, Fuyi Zhang, Yan-Pin Shi, Jia-Rong Cai, Yu-Hsuan Chuang, Wei-Ping Hu, Yin-Yu Lee, and Chia C. Wang (2023)The Journal of Physical Chemistry Letters 2023 14 (15), 3765-3776[PDF File]
DOI: 10.1021/acs.jpclett.3c00560

 Zonghao Luo, Richard Spinney, Zongsu Wei, Wei-Ping Hu, Frederick A. Villamena, Weihua Song, Dionysios D. Dionysiou, and Ruiyang Xiao*(2021) Reevaluation of the Reactivity of Superoxide Radicals with a Sulfonamide Antibiotic, Sulfacetamide: An Experimental and Theoretical Study. ACS EST Water, 1, 2339-2347.[PDF File]

DOI:10.1021/acsestwater.1c00193

  Wei-Te Lin, Ya-Jyun Shih, Tzu-Jeng Hsu, and Wei-Ping Hu,* (2021) Noble Gas in a Ring. Molecules, 26, 4677.[PDF File] [Supporting Information]

DOI: 10.3390/molecules26154677

  Zonghao Luo, Ming-Yu Tseng, Daisuke Minakata, Lu Bai, Wei‒Ping Hu, Weihua Song, Zongsu Wei, Richard Spinney, Dionysios D. Dionysiou, and Ruiyang Xiao*(2021) Mechanistic insight into superoxide radical-mediated degradation of carbon tetrachloride in aqueous solution: An in situ spectroscopic and computational study. Chemical Engineering Journal, 410, 128181.[PDF File]

DOI: 10.1016/j.cej.2020.128181

  Cheng-Cheng Tsai, Yu-Wei Lu and Wei-Ping Hu* (2020) Theoretical Prediction on the New Types of Noble Gas Containing Anions OBONgO⁻ and OCNNgO⁻(Ng = He, Ar, Kr and Xe). Molecules 25, 5839. [PDF File]  [Supporting Information]

DOI: 10.3390/molecules25245839

Cheng-Cheng Tsai, Zhi-Yao Tsai, Ming-Yu Tseng, Wei-Ping Hu* (2020) A new database and benchmark of the bond energies of noble-gas-containing molecules. Int. J Quantum Chem. e26238 [PDF File]  [Supporting Information]

DOI: 10.1002/qua.26238

Arnab Bagchi, Youqing Yu, Jhih-Hong Huang, Cheng-Cheng Tsai, Wei-Ping Hu* and Chia C. Wang* (2020) Evidence and evolution of Criegee intermediates,hydroperoxides and secondary organic aerosols formed via ozonolysis of a-pinene. Phys. Chem. Chem. Phys. 22, 6528 [PDF File]  [Supporting Information]
DOI: 10.1039/c9cp06306d

Ruiyang Xiao, Junye Ma, Zonghao Luo, Weizhi Zeng , Zongsu Wei, Richard Spinney, Wei-Ping Hu, Dionysios D. Dionysiou (2020) Experimental and theoretical insight into hydroxyl and sulfate radicals-mediated degradation of carbamazepine. Environmental Pollution 257, 113498 [PDF File]
DOI: 10.1016/j.envpol.2019.113498

Yu-Ju Chiang, Wan-Chou Huang, Chi-Kung Ni, Chen-Lin Liu, Cheng-Cheng Tsai, and Wei-Ping Hu* (2019) NEXAFS spectra and specific dissociation of oligo-peptide model molecules. AIP Advances 9, 085023  [PDF File]
DOI: 10.1063/1.5112151

Shuang Luo, Lingwei Gao, Zongsu Wei,  Richard Spinney,  Dionysios D. Dionysiou, Wei-Ping Hu, Liyuan Chai,  Ruiyang Xiao* (2018) Kinetic and mechanistic aspects of hydroxyl radical‒mediated degradation of naproxen and reaction intermediates. Water Research 137,  233-241. [PDF File]
DOI: 10.1016/j.watres.2018.03.002
 

Shuang Luo, Zongsu Wei, Dionysios D. Dionysiou, Richard Spinney, Wei-Ping Hu, Liyuan Chai, Zhihui Yang, Tiantian Ye, Ruiyang Xiao* (2017)  Mechanistic insight into reactivity of sulfate radical with aromatic contaminants through single-electron transfer pathway. Chem. Eng. J. 327, 1056-1065. [PDF File] 
DOI: 10.1016/j.cej.2017.06.179

Yi-Ting Chen, Pei-Jhen Wu, Chia-Yu Peng, Jiun-Yi Shen, Cheng-Cheng Tsai, Wei-Ping Hu*, and Pi-Tai Chou* (2017) A study of the competitive multiple hydrogen bonding effect and its associated excited-state proton transfer tautomerism. Phys. Chem. Chem. Phys. 19, 28641-28646. [PDF File] 
DOI: 10.1039/C7CP05002J

Jien-Lian Chen, Hock Seng Nguan, Po-Jen Hsu, Shang-Ting Tsai, Chia Yen Liew, Jer-Lai Kuo, Wei-Ping Hu, and Chi-Kung Ni* (2017) Collision-induced dissociation of sodiated glucose and identification of anomeric configuration. Phys. Chem. Chem. Phys. 19, 15454-15462.
DOI: 10.1039/C7CP02393F

[PDF File] 

Jien-Lian Chen, Chuping Lee, I-Chung Lu, Chia-Lung Chien, Yuan-Tseh Lee, Wei-Ping Hu, and Chi-Kung Ni (2016) Theoretical investigation of low detection sensitivity for underivatized carbohydrates in ESI and MALDI. J. Mass Spectrom. 12, 1180-1186.  [PDF File] 
DOI: 10.1002/jms.3889

Cheng-Cheng Tsai, Jien-Lian Chen, Wei-Ping Hu*, Yi-Shiue Lin, Huei-Ru Lin, Tsai-Yun Lee, Yuan T. Lee, Chi-Kung Ni, Chen-Lin Liu* (2016) Selectivity of Peptide Bond Dissociation on Excitation of a Core Electron: Effects of a Phenyl Group. Chem. Phys. Lett. 660, 60-68. [PDF File] [Supporting Information]
DOI: 10.1016/j.cplett.2016.07.064

Cheng-Cheng Tsai, Po-Chun Liu, and Wei-Ping Hu* (2016) Theoretical Study on the Noble Gas Exchange Reactions of Ng + HNBNg′⁺ → Ng′ + HNBNg⁺ (Ng, Ng ′ = He, Ne, Ar, Kr, and Xe), J. Phys. Chem. B, 120, 1780−1787. [PDF File] [Supporting Information]
DOI: 10.1021/acs.jpcb.5b09407
 

Chia-Yu Peng, Jiun-Yi Shen, Yi-Ting Chen, Pei-Jhen Wu, Wen-Yi Hung, Wei-Ping Hu*, and Pi-Tai Chou* (2015) Optically Triggered Stepwise Double-Proton Transfer in an Intramolecular Proton Relay: A Case Study of 1,8-Dihydroxy-2-naphthaldehyde, J. Am. Chem. Soc. 137, 14349−14357. [PDF File] [Supporting Information] [ACS Spotlight] DOI: 10.1021/jacs.5b08562

Ruiyang Xiao, Ian Zammit, Zongsu Wei, Wei-Ping Hu, Matthew MacLeod,and Richard Spinney (2015) Kinetics and Mechanism of the Oxidation of Cyclic Methylsiloxanes by Hydroxyl Radical in the Gas Phase: An Experimental and Theoretical Study, Environ. Sci. Technol. 49, 13322−13330. [PDF File]  DOI: 10.1021/acs.est.5b03744

Yi-Shiue Lina, Huei-Ru Lina, Wei-Lun Liua, Yuan T. Lee, Chien-Ming Tseng, Chi-Kung Ni, Chen-Lin Liu*, Cheng-Cheng Tsai, Jien-Lian Chen, Wei-Ping Hu* (2015) Measurement and prediction of the NEXAFS spectra of pyrimidine and purine and the dissociation following the core excitation, Chemical Physics Letters, 636, 146–153.  [PDF File] [Supporting Information] DOI: 10.1016/j.cplett.2015.07.033

Yi-Shiue Lin, Cheng-Cheng Tsai, Huei-Ru Lin, Tsung-Lin Hsieh, Jien-Lian Chen, Wei-Ping Hu*, Chi-Kung Ni*, and Chen-Lin Liu* (2015) Highly Selective Dissociation of a Peptide Bond Following Excitation of Core Electrons, J. Phys. Chem. A, 119, pp 6195–6202. [PDF File] [Supporting Information] DOI: 10.1021/acs.jpca.5b04415

Yi-Shiue Lin, Shu-Yu Lin, Yuan T. Lee, Chien-Ming Tseng, Chi-Kung Ni, Chen-Lin Liu, Cheng-Cheng Tsai, Jien-Lian Chen, and Wei-Ping Hu (2014), Core Excitation, Specific Dissociation, and the Effect of the Size of Aromatic Molecules Connected to Oxygen: Phenyl Ether and 1,3-Diphenoxybenzene, The Journal of Physical Chemistry A, 118, 7803. [PDF File]  [Supporting Information] DOI: 10.1021/jp505949d
 

Po-Chun Liu and Wei-Ping Hu (2014), The MC-DFT Approach Including the SCS-MP2 Energies to the New Minnesota-Type Functionals, Journal of Computational Chemistry, 35, 1560. [PDF File] [Supporting Information] DOI: 10.1002/jcc.23656
 

Jien-Lian Chen, Chang-Yu Yang, Hsiao-Jing Lin, and Wei-Ping Hu (2013), Theoretical prediction of new noble-gas molecules FNgBNR (Ng = Ar, Kr, and Xe; R = H, CH3, CCH, CHCH2, F, and OH), Physical Chemistry Chemical Physics, 15, 9701.
[PDF File] [Supporting Information] DOI: 10.1039/c3cp50447f
 

Wan-Chen Tsai and Wei-Ping Hu (2013) Theoretical Analysis on the Kinetic Isotope Effects of Bimolecular Nucleophilic Substitution (SN2) Reactions and Their Temperature Dependence, Molecules, 18, 4816. (Open Access, Free Download: http://www.mdpi.com/1420-3049/18/4/4816) [PDF File] [Supporting Information] DOI: 10.3390/molecules18044816
 

Chia-Yu Peng, Chang-Yu Yang, Yi-Lun Sun, and Wei-Ping Hu (2012) Theoretical prediction on the structures and stability of the noble-gas containing anions FNgCC⁻ (Ng=He, Ar, Kr, and Xe), The Journal of Chemical Physics, 137, 194303. [PDF File] [Supporting Information] DOI: 10.1063/1.4766326
 

Yu-Chieh Ho, Yuri A. Dyakov, Wen-Hsin Hsu, Chi-Kung Ni, Yi-Lun Sun, and Wei-Ping Hu (2012) Photodissociation dynamics of methoxybenzoic acid at 193 nm,  The Journal of Chemical Physics, 137, 194309. [PDF File] [Supporting Information] DOI: 10.1063/1.4767403
 

Yuri A. Dyakov, Wen Hsin Hsu, Chi-Kung Ni, Wan-Chen Tsai, and Wei-Ping Hu (2012) Photodissociation dynamics of benzyl alcohol at 193 nm, The Journal of Chemical Physics, 137, 0643149. [PDF File] DOI: 10.1063/1.4742935
 

Jien-Lian Chen and Wei-Ping Hu (2012), Theoretical Study on the Gas-Phase S_N2 Reaction of Microhydrated Fluoride with Methyl Fluoride, Journal of the Chinese Chemical Society, 59, 1401. [PDF File]  [Supporting Information] DOI: 10.1002/jccs.201200128
 

Kuo-Chun Tang, Chyi-Lin Chen, Hsiao-Han Chuang, Jien-Lian Chen, Yi-Ju Chen, Yi-Chih Lin, Jiun-Yi Shen, Wei-Ping Hu, and Pi-Tai Chou (2011), A Genuine Intramolecular Proton Relay System Undergoing Excited-State Double Proton Transfer Reaction, Journal of Physical Chemistry Letter, 2, 3063−3068. [PDF file]  [Supporting Information] DOI: 10.1021/jz201439w
 

Jien-Lian Chen and Wei-Ping Hu (2011), Theoretical Prediction on the Thermal Stability of Cyclic Ozone and Strong Oxygen Tunneling, Journal of the American Chemical Society, 133, 16045-16053. [PDF file]  [Supporting Information] DOI: 10.1021/ja203428x
 

Tai-Yuan Lai, Chun-Yu Yang, Hsiao-Jing Lin, Chang-Yu Yang, and Wei-Ping Hu (2011), Benchmark of DFT Methods on the Prediction of Bond Energies and Bond Distances of Noble-Gas Containing Molecules,  The Journal of Chemical Physics, 134, 244110.[PDF File] [Supporting Information]
 

Chun-Cheng Chou, Kuan-Lin Wu, Yun Chi, Wei-Ping Hu, Shuchun Joyce Yu, Gene-Hsiang Lee, Chia-Li Lin, and Pi-Tai Chou (2011), Ruthenium(II) Sensitizers with Heteroleptic Tridentate Chelates for Dye-Sensitized Solar Cells, Angewandte Chemie International Edition, 50, 2054. [PDF File]  [Supporting Information]
 

Jun-Mei Chao, Keng Seng Tham, Guiqiu Zhang, A.J. Merer, Yen-Chu Hsu, Wei-Ping Hu (2011), The C3-bending vibrational levels of the C3–Kr and C3–Xe van der Waals complexes studied by their A-X electronic transitions and by ab initio calculations, The Journal of Chemical Physics, 134, 074313.[PDF File]
 

Yi Lin Yang, Yuri Dyakov, Y. T. Lee, Chi-Kung Ni, Yi-Lun Sun, Wei-Ping Hu (2011) Photodissociation dynamics of hydroxybenzoic acids, The Journal of Chemical Physics, 134, 034314. [PDF file]
 

Yi-Lun Sun, Jie-Ting Hong, Wei-Ping Hu (2010), Theoretical Prediction of Stable Noble-Gas Anions XeNO₂^- and XeNO₃^- with very Short Xenon-Nitrogen Bond Lengths, Journal of the Physical Chemistry A, 114, 9359-9367.  [PDF file]  [Supporting Information]
http://dx.doi.org/10.1021/jp1050904  [Word File]
 

Wei-Ping Hu, Jien-Lian Chen, Cheng-Chih Hsieh, Pi-Tai Chou (2010),  Theoretical study on the double proton transfer in a hetero-hydrogen-bonded dimer of 11-propyl-6H-indolo-[2,3-b]quinoline (6HIQ) and 7-azaindole (7AI), Chemical Physics Letters, 485, 226-230. [PDF file]
http://dx.doi.org/10.1016/j.cplett.2009.12.005   
 

Yi-Lun Sun, Tsung-Hui Li, Jien-Lian Chen, Wei-Ping Hu (2009), Accurate multi-coefficient electronic structure methods MLSE(Cn)-DFT for thermochemical kinetics,  Chemical Physics Letters, 475, 141-145. [PDF file]
http://dx.doi.org/10.1016/j.cplett.2009.05.015
 

Jien-Lian Chen, Jie-Ting Hong, Kuo-Jui Wu, Wei-Ping Hu (2009), The MC-DFT approach to the M06-2X, B2K-PLYP, and B2T-PLYP functionals, Chemical Physics Letters, 468, 307-312. [PDF file] 
http://dx.doi.org/10.1016/j.cplett.2008.12.030
 

Jien-Lian Chen, Yi-Lun Sun, Kuo-Jui Wu, Wei-Ping Hu (2008), Multi-Coefficient Density Functional Theory, Journal of the Physical Chemistry A, 112, 1064-1070. [PDF file] [Supporting Information]
 

Chin-Yuan Chang, Lai-Kwan Chau, Wei-Ping Hu, Chiou-Yann Wang, Ju-Hsiou Liao (2008) Nickel hexacyanoferrate multilayers on functionalized mesoporous silica supports for selective sorption and sensing of cesium, Microporous and Mesoporous Materials 109, 505–512. [PDF file]
 

Yi-Lun Sun, Tsung-Hui Li, Jien-Lian Chen, Kuo-Jui Wu, Wei-Ping Hu (2007) Accurate Multi-Level Electronic Structure Methods (MLSE-DFT) for Atomization Energies and Reaction Energy Barriers,  Chemical Physics Letters, 442, 220-223. [PDF file]
http://dx.doi.org/10.1016/j.cplett.2007.05.102
 

Ya-Lin Liu, Yi-Hong Chang, Tsung-Hui Li, Hui-Ru Chen, Wei-Ping Hu (2007) Theoretical study on the noble-gas anions F^-(NgO)_n (Ng = He, Ar, and Kr),  Chemical Physics Letters, 439, 14-17. [PDF file]
http://dx.doi.org/10.1016/j.cplett.2007.03.045
 

Tsung-Hui Lee, Ya-Lin Liu, Ren-Jie Lin, Tai-Yan Yeh, Wei-Ping Hu (2007) On the Stability of Noble Gas Molecules,  Chemical Physics Letters, 434, 38-41. [PDF file]  
http://dx.doi.org/10.1016/j.cplett.2006.11.108
 

Yi-Ming Cheng, Shih-Chieh Pu, Yueh-Chi Yu, Pi-Tai Chou, Chien-Huang Huang, Chao-Tsen Chen, Tsung-Huei Li, and Wei-Ping Hu (2005) Spectroscopy and Femtosecond Dynamics of 7-N,N-Diethylamino-3-hydroxyflavone. The Correlation of Dipole Moments among Various States To Rationalize the Excited-State Proton Transfer Reaction, J. Phys. Chem. A, 109, 11696-11706. [PDF file]
 

Yung-Lung Chen, Chun-Huei Huang, and Wei-Ping Hu (2005) Theoretical Study on the Small Clusters of LiH, NaH, BeH₂, and MgH₂, J. Phys. Chem. A, 109, 9627-9636. [PDF file]  [Supporting Information]
 

Tsung-Hui Lee, Hui-Ru Chen, and Wei-Ping Hu (2005) Improved Multi-Level Electronic Structure Methods (MLSEn+d) for Atomization Energies and Reaction Energy Barriers. Chemical Physics Letters, 412, 430-433. [PDF file]
 

Tsung-Hui Li, Chun-Hao Mou, Hui-Ru Chen, and Wei-Ping Hu (2005) Theoretical Prediction of Noble-Gas Containing Anions FNgO- (Ng = He, Ar, and Kr). Journal of the American Chemical Society 127, 9241-9245. [PDF file]  [Supporting Information] [Corrected Tables] 
 

Pi-Tai Chou, Shih-Chieh Pu, Yi-Ming Cheng, Wei-Shan Yu, Yueh-Chi Yu, Fa-Tsai Hung, and Wei-Ping Hu (2005) Femtosecond Dynamics on Excited-State Proton/Charge Transfer Reaction in 4’-N,N-Diethylamino-3-Hydroxyflavone. The Role of Dipolar Vectors in Constructing a Rational Mechanism. Journal of the Physical Chemistry A, 109, 3777-3787. [PDF file]
 

Tsun-Yi Lin, Jeng-Bin Hsu, and Wei-Ping Hu (2005) Theoretical Prediction of New Noble-Gas Molecules OBNgF (Ng = Ar, Kr, and Xe). Chemical Physics Letters, 402, 514-518. [PDF file] [Original Supporting Information]
 

Tsung-Hui Lee, Chun-Hao Mou, and Wei-Ping Hu (2004) New Efficient Multi-Level Electronic Structure Methods (MLSEn) for Atomization Energies and Reaction Energy Barriers. Chemical Physics Letters, 397, 364-367. [PDF file]
 

Yung-Lung Chen and Wei-Ping Hu (2004) Rate Constant Calculation for HArF --> Ar + HF and HKrF --> Kr + HF Reactions by Dual-Level Variational Transition State Theory with Quantized Reactant State Tunneling. Journal of the Physical Chemistry A, 108, 4449-4454. [PDF file]
 

Shih-Yao Yen, Chun-Hao Mou, and Wei-Ping Hu (2004) Strong Hydrogen Bonding between Noble-Gas Molecules (HNgF, Ng = Ar, Kr, and Xe) and Hydrogen Fluoride: A Theoretical Study. Chemical Physics Letters, 383, 606-611. [PDF file]
 

Yaw-Shien Fu, Shih-Chung Tsai, Chun-Huei Huang, Shih-Yao Yen, Wei-Ping Hu, and Shuchun Joyce Yu (2003) Kinetics Study and Theoretical Modeling of the Diels-Alder Reactions of Cyclopentadiene and Cyclohexadiene with Methyl Vinyl Ketone. The Effects of A Novel Organotungsten Catalyst. The Journal of Organic Chemistry, 68, 3068-3077. [PDF file] [Supporting Information]
 

Fa-Tsai Hung, Wei-Ping Hu, Tsung-Hui Li, Chung-Chih Cheng, and Pi-Tai Chou (2003) Ground and Excited-State Acetic Acid Catalyzed Double Proton Transfer in 2-Aminopyridine, Journal of the Physical Chemistry A, 107, 3244-3253. [PDF file]
 

Wei-Ping Hu, Ru-Min You, Shih-Yao Yen, Fa-Tsai Hung, Po-Hung Chou, and Pi-Tai Chou (2003) Dynamics of ground-state reverse proton transfer in the 7-azaindole/carboxylic acid systems, Chemical Physics Letters, 370, 139-146. [PDF file]
 

Fa-Tsai Hung, Wei-Ping Hu, and Pi-Tai Chou (2001) The Ground- and Excited State (1np* and 1pp*) Carboxylic Acid-Catalyzed Proton (Hydrogen Atom)-Transfer Energy Surface in 3-Formyl-7-azaindole, Journal of the Physical Chemistry A, 105, 10475-10482. [PDF file] 
 

Chun-Huei Huang, Li-Chao Tsai, and Wei-Ping Hu (2001) Dual-Level Direct Dynamics Study on the Diels-Alder Reaction of Ethylene, Journal of the Physical Chemistry A, 105, 9945-9953. [PDF file] 
 

Wei-Ping Hu and Chun-Huei Huang (2001) The Intrinsic Stability of the Xenon-Coordinated Transition-Metal Complex Ions, Journal of the American Chemical Society, 123, 2340-2343. [PDF file] [Correction] [Supporting Information]
 

Pei-Yin Lien, Ru-Min You, and Wei-Ping Hu (2001) Theoretical Modeling of the Hydrogen Abstraction Reaction of Fluoromethane by the Hydroxyl Radical, Journal of the Physical Chemistry A, 105, 2391-2400. [PDF file] [Supporting Information]
 

Chun-Huei Huang, Ru-Min You, Pei-Yin-Lian, and Wei-Ping Hu (2000) Improved Interpolated Correction Schemes for Dual-Level Direct Dynamics Calculation, Journal of the Physical Chemistry A, 104, 7200-7208. [PDF file] [Supporting Information]
 

Yin-Ru, Wu and Wei-Ping Hu (1999) Reaction Dynamics Study on the Tunneling Effects of a Microsolvated E2 Reaction OF^-(H₂O) + C₂H₅Cl --> HOF(H₂O) + C₂H₄ + Cl^-, Journal of the American Chemical Society, 121, 10168-10177. [PDF file] [Supporting Information]

Don's Papers

"Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Their Use to Test Density Functional Theory," Y. Zhao, N. González-García, and D. G. Truhlar, Journal of Physical Chemistry A 109, 2012-2018 (2005). [PDF file] [Supporting Information]
 

"Multi-Coefficient Extrapolated Density Functional Theory for Thermochemistry and Thermochemical Kinetics, " Y. Zhao, B. J. Lynch, and D. G. Truhlar, Physical Chemistry Chemical Physics 7, 43-52 (2005). [PDF file] [Supporting Information]
 

"The 6-31B(d) Basis Set and the BMC-QCISD and BMC-CCSD Multi-Coefficient Correlation Methods," B. J. Lynch, Y. Zhao, and D. G. Truhlar, Journal of Physical Chemistry A 109, 1643-1649 (2005). [PDF file] [Supporting Information] 
 

Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions," Y. Zhao and D. G. Truhlar, Journal of Physical Chemistry A 108, 6908-6918 (2004). [PDF file] [Supporting Information] 
 

"Doubly Hybrid DFT: New Multi-Coefficient Correlation and Density Functional Methods for Thermochemistry and Thermochemical Kinetics, Y. Zhao, B. J. Lynch, and D. G. Truhlar. Journal of Physical Chemistry A 108, 4786-4791 (2004). [PDF file] [Supporting Information] 
 

"Development and Assessment of a New Hybrid Density Functional Method for Thermochemical Kinetics," Y. Zhao, B. J. Lynch and D. G. Truhlar, Journal of Physical Chemistry A, 108, 2715-2719 (2004). [PDF file] [Supporting Information]

Tests of second-generation and third-generation density functionals for thermochemical kineticsy Yan Zhao, Jingzhi Pu, Benjamin J. Lynch and Donald G. Truhlar Phys. Chem. Chem. Phys., 6, 673 ( 2004) [PDF file]

"Robust and Affordable Multi-Coefficient Methods for Thermochemistry and Thermochemical Kinetics: The MCCM/3 Suite and SAC/3," B. J. Lynch and D. G. Truhlar, Journal of Physical Chemistry A, 107, 3898-3906 (2003). [PDF file] [Supporting Information] 

"How Well Can Hybrid Density Functional Methods Predict Transition State Geometries and Barrier Heights?" B. J. Lynch and D. G. Truhlar, Journal of Physical Chemistry A 105, 2936-2941 (2001). [PDF file]

 "Adiabatic Connection for Kinetics," B. J. Lynch, P. L. Fast, M. Harris, and D. G. Truhlar, Journal of Physical Chemistry A 104, 4811-4815 (2000). [PDF file]

"Multi-Coefficient Gaussian-3 Method for Calculating Potential Energy Surfaces," P. L. Fast, M. L. Sánchez, and D. G. Truhlar, Chemical Physics Letters 306, 407-410 (1999). [PDF file]

"Multi-Coefficient Correlation Method for Quantum Chemistry," P. L. Fast, J. C. Corchado, M. L. Sánchez, and D. G. Truhlar, Journal of Physical Chemistry A 103, 5129-5136 (1999). [PDF file]

"Optimized Parameters for Scaling Correlation Energy," P. L. Fast, J. Corchado, M. L. Sanchez, and D. G. Truhlar, Journal of Physical Chemistry A 103, 3139-3143 (1999). [PDF file]

 

Quantume Methods
 

Gaussian-4 Theory
Larry A. Curtiss, Paul C. Redfern, and Krishnan Raghavachari
Journal of Chemical Physics, 126, 084108 (2007) [PDF file]

Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies
Larry A. Curtissa, Paul C. Redfern, Krishnan Raghavachari
Journal of Chemical Physics, 123, 124107 (2005) [PDF file]

Gaussian-3X (G3X) theory: Use of improved geometries, zero-point energies, and Hartree-Fock basis sets
L. A. Curtiss, P. C. Redfern, K. Raghavachari,  J. A. Pople
Journal of Chemical Physics, 114, 108-117 (2001). [PDF file]

Extension of Gaussian-3 theory to molecules containing third-row atoms K, Ca, Ga-Kr
L. A. Curtiss, P. C. Redfern, V. Rassolov, G. Kedziora, J. A. Pople
Journal of Chemical Physics, 114, 9287-9295 (2001). [PDF file]

Gaussian-3 theory using scaled energies
L. A. Curtiss, K. Raghavachari, P. C. Redfern,  J. A. Pople
Journal of Chemical Physics, 112, 1125-1131 (2000). [PDF file]

Gaussian-3 theory using reduced Møller-Plesset order
L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, J. A. Pople
Journal of Chemical Physics, 110, 4703-4709 (1999). [PDF file]

Gaussian-3 (G3)  theory for molecules containing first and second-row atoms
L. A. Curtiss, K. Raghavachari,V. Rassolov, J. A. Pople
Journal of Chemical Physics, 109, 7764-7776 (1998). [PDF file]

Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities
Larry A. Curtiss, C. Redfern, Krishnan Raghavachari, John A. Pople
Journal of Chemical Physics, 106, 42-54 (1998). [PDF file]

Calculation of ionization energies, electron affinities, electronegativities, and hardnesses using density functional methods
Frank De Proft and Paul Geerlings
Journal of Chemical Physics, 106, 3270-3279 (1997). [PDF file]   [using Dunning's basis sets]

Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
Larry A. Curtiss, Krishnan Raghavachari, C. Redfern,  John A. Pople
Journal of Chemical Physics, 103, 1063-1079 (1997). [PDF file]

Extension of Gaussian-2 theory to molecules containing third-row atoms Ga-Kr L. A. Curtiss
M. P. McGrath, J.-P. Blaudeau, N. E. Davis, R. C. Binning Jr., L. Radom
Journal of Chemical Physics, 103, 6104-6113 (1995). 

A comparison of the accuracy of different functionals
C. W. Bauschlicher Jr.
Chem. Phys. Lett., 246, 40-44 (1995) [PDF file]

The sensitivity of B3LYP atomization energies to the basis set and a comparison of basis set requirements for CCSD (T) and B3LYP
C. W. Bauschlicher Jr, H. Partridge
Chem. Phys. Lett., 240, 533-540 (1995) [PDF file]

Gaussian-2 theory using reduced Møller-Plesset order
L. A. Curtiss, K. Raghavachari, J. A. Pople
Journal of Chemical Physics, 98, 1293-1298 (1993). [PDF file]

Gaussian-2 theory for molecular energies of first- and second-row compounds
L. A. Curtiss, K. Raghavachari, J. A. Pople
Journal of Chemical Physics, 94, 7221-7230 (1991). [PDF file] 

Reactions and Dynamics
 

Femtochemistry: Atomic-Scale Dynamics of the Chemical Bond, Ahmed H. Zewail, J. Phys. Chem. A; 2000; 104(24) pp 5660 - 5694; [PDF file]
 

Activation Energies of Pericyclic Reactions: Performance of DFT, MP2, and CBS-QB3 Methods for the Prediction of Activation Barriers and Reaction Energetics of 1,3-Dipolar Cycloadditions, and Revised Activation Enthalpies for a Standard Set of Hydrocarbon Pericyclic Reactions, Daniel H. Ess and K. N. Houk, J. Phys. Chem. A; 2005; 109(42) pp 9542 - 9553; [PDF file]
 

Proton Transfer

Biochemistry
 

Why Enzymes Are Proficient Catalysts: Beyond the Pauling Paradigm, Xiyun Zhang and K. N. Houk, Acc. Chem. Res.; 2005; 38(5), 379-385. [PDF file] [Supporting Information]
 

A Statistical Model for Predicting Protein Folding Rates from Amino Acid Sequence with Structural Class Information, M. Michael Gromiha, J. Chem. Inf. Model.; 2005; 45(2) pp 494 - 501. [PDF file] [Supporting Information]

Space & Astronomy
 

Is there a common chemical model for life in the universe? S. A. Benner, A. Ricardo, M. A. Carrigan, Current Opinion in Chemical Biology, 8, 672-689 (2004). [PDF file]

Chemistry of Star-Forming Regions, Eric Herbst, J. Phys. Chem. A; 2005; 109(18) pp 4017 - 4029. [PDF file]

General Science

In Praise of Hard Question, T. Siegfried, Science 2005, 309, 76-77. [PDF File]

What Don't We Know, Science 2005, 309, 78-102. [PDF File]

 

Others