Full Publication List

Submitted manuscripts

1.             Harold Soh, Yew Soon Ong, Quoc Chinh Nguyen, Quoc Huy Nguyen, Mohamed Salahuddin Habibullah, Terence Hung and Jer-Lai Kuo, “Discovering Unique, Low-Energy Pure Water Isomers: Memetic Optimization and Landscape Analysis'', (submitted)

2.             Fuming Chen, Wenjing Zhang, Mingli Jia, Li Wei, Xiao-Feng Fan, Jer-Lai Kuo, Yuan Chen, Mary B. Chan-Park, Andong Xia and Lain-Jong Li, "Energy Transfer from Photo-Excited Fluorene-Polymers to Single-Walled Carbon Nanotubes'', (submitted) 

3.             Nguyen Quoc Chinh, Yew-Soon Ong, and Jer-Lai Kuo, "A multi-scale approach to study thermal behavior of protonated water clusters H+(H2O)n'', (submitted)

4.             Xiao-feng Fan, Y.M. Lu, Zexiang Shen, and Jer-Lai Kuo. "A Comprehensive Theoretical Study of Thermal Stability and Electronic Properties of Wurtzite and Zincblene ZnOxS1-x'', (submitted)

5.             Xiao-feng Fan, Zexuan Zhu, Lei Liu, Zexiang Shen, and Jer-Lai Kuo, "Theoretical study on structural stability of SinC60-n (0≤n≤30) Heterofullerenes", (submitted)

6.             L.X. Guan, J.G. Tao, C. H. A. Huan, Jer-Lai Kuo, L. Wang, "First-principles study on ferromagnetism in nitrogen-doped In2O3'', (submitted)

7.             K. B. Sophy and Jer-Lai Kuo, “Structure and vibrational spectra of H+(HF)n (n=2-9) clusters: An ab initio study'', (submitted)

8.             Chee Kwan Gan, Xiao-Feng Fan, and Jer-Lai Kuo, "Composition-temperature Phase Diagram of BexZn1-xO from First Principles'', (submitted)

9.             Hongyu Wu, Xiao-feng Fan, and Jer-Lai Kuo, "Direct Enumeration of Wurtzite BC2N Configurations for Structural Stability and Hardness Evaluation'', (submitted)

10.         Zhi-Zhong Xie, Rujee Lorpitthaya, Sophy Bhasi Kunnappilly, Xue-Wei Liu, and Jer-Lai Kuo", “Mechanistic Insights on Substrate-controlled Stereochemistry of Glycals in one-pot Rh-catalyzed Aziridination and Ring-Opening'', (submitted)

11.         Jingyun Zhang, and Jer-Lai Kuo, "Analysis of ice XIII structures by first-principles methods'', (submitted)

12.         Xiao-Feng Fan, Dan Bing, Jingyun Zhang, Zexiang  Shen, and Jer-Lai Kuo, "On the transferability of DFT methods in prediciting the hydrogen bond ordered structures of ice Ih, II, III, VI and ice VII'', (submitted)

2009

13.         Z.R. Xiao, X. F. Fan, L. X. Guan, C. H. A. Huan, Jer-Lai Kuo and L. Wang, "First principle study of the magnetization on oxygen-depleted In2O3 (100) surfaces'', J. Phys. Cond. Matt. (accepted) link

14.         Xiao-feng Fan, Hongyu Wu, Zexiang Shen, and Jer-Lai Kuo, "A First-Principles Study on High-density Pseudo-cubic BC2N'', Diamond and Related Materials (accepted) link

15.         L. X. Guan, J. G. Tao, Z. R. Xiao, B. C. Zhao, X. F. Fan, C. H. A. Huan, Jer-Lai Kuo, and L. Wang, "The roles of Cu doping and oxygen vacancies on ferromagnetism in In2O3:Fe", Phys. Rev. B (accepted) link

16.         Rujee Lorpitthaya, Sophy Bhasi Kunnappilly, Jer-Lai Kuo and Xue-Wei Liu, "Highly Stereoselective Synthesis of Aminoglycosides via Rhodium-catalyzed and Substrate-controlled Aziridination of Glycals'', Org. Biomol. Chem. 7, 1284 (2009) link

17.         Chenliang Li, Jer-Lai Kuo, Biao Wang, Yuanshi Li and Rui Wang, "A new layer compound Nb4SiC3 predicted from first-principles theory'', J. Phys. D: App. Phys. 42, 075404 (2009) link

18.         Dan Bing, Jer-Lai Kuo, Ken-ichiro Suhara, Asuka Fujii and Naohiko Mikami, “Proton Switch Correlated With the Morphological Development of the Hydrogen Bond Network in H+(CH3OH)m(H2O)1 (m = 1−9): An Theoretical and Infrared Spectroscopic Study'', J. Phys. Chem. A 113, 2323 (2009) link

19.         Jingyun Zhang and Jer-Lai Kuo, " Phonon and elastic instabilities in rocksalt calcium oxide under pressure: A first-principles study'', J. Phys. Cond. Matt. 21, 015402 (2009) link

20.         Zexuan Zhu, Yew-Soon Ong, Jer-Lai Kuo, "Feature Selection Using Single/Multi-Objective Memetic Frameworks'',  A Chapter in Multi-Objective Memetic Algorithms (Studies in Computational Intelligence) Vol. 171, Springer, Berlin, Heidelberg, (2009) link

2008

1.             Jer-Lai Kuo, Zhi-zhong Xie, Dan Bing, Asuka Fujii, Toru Hamashima, Ken-ichiro Suhara, and Naohiko Mikami, " Comprehensive analysis of the hydrogen bond network morphology and OH stretching vibrations in protonated methanol-water mixed clusters, H+(MeOH)1(H2O)n (n=1-8)'', J. Phys. Chem. A 112, 10125 (2008) link

2.             Xiao-feng Fan, Zexuan Zhu, Zexiang Shen, and Jer-Lai Kuo, "On the use of Bond Counting Rules in Predicating the Stability of C12B6N6 Fullerene'',  J. Phys. Chem. C 112, 15691 (2008) link

3.             Y.M. You, T. Yu, J. Kasim, H. Song, X.F. Fan, Z.H. Ni, L. Cao, H. Jiang, D. Shen , Jer-Lai Kuo, Z.X. Shen, "Visualization and investigation of Si-C covalent bonding of single carbon nanotube grown on silicon substrate'', App. Phys. Lett. 93, 103111 (2008) link

4.             Kensuke Tono, Jer-Lai Kuo, M. Tada, K. Fukazawa, N. Fukushima, C. Kasai, and Koichi Tsukiyama, "Infrared photodissociation spectroscopy and density-functional calculations of protonated methanol cluster ions: Solvation structures of an excess proton'', J. Chem. Phys., 129, 084304 (2008) link

5.             Nguyen Quoc Chinh, Yew-Soon Ong, Harold Soh, and Jer-Lai Kuo, "A Multi-scale approach to explore the potential energy surface of water clusters (H2O)n n ≤ 8'', J. Phys. Chem. A 112, 6257 (2008) link

6.             Xiao-feng Fan, Handong Sun, Zexiang Shen, and Jer-Lai Kuo, Y.M. Lu, "A first-principles analysis on the phase stabilities, chemical bonds, and band gaps of wurtzite structure AxZn1-xO alloys: (A=Ca, Cd, Mg)'',  J. Phys. Cond. Matt. 20, 235221 (2008) link

7.             Z. H. Ni, W. Chen,  X. F. Fan, Jer-Lai Kuo, T. Yu, A. T. S. Wee, Z. X. Shen, ”Raman studies of epitaxial graphene on SiC substrate”,  Phys. Rev. B 77, 115416 (2008) link

8.             Dan Bing, Quoc Chinh Nguyen, Xiao-Feng Fan and Jer-Lai Kuo, "Theoretical study of the structural and electronic properties of SimGen and SimGen- (m+n≤7) clusters '', J. Phys. Chem. A  112, 2235 (2008) link

9.             Zhizhong Xie, Yew-Soon Ong, and Jer-Lai Kuo, "On the effects of basis-set in studying the hydration and dissociation of HF in cubic HF(H2O)7 clusters'', Chem. Phys. Lett.  453, 13 (2008) link

10.         Rujee Lorpitthaya, Zhi-Zhong Xie, Jer-Lai Kuo, and Xue-Wei Liu, "Stereocontrolled Intramolecular Aziridination of Glycals: Ready Access to Aminoglycosides and DFT Studies'', Chemistry, A European Journal 14, 1561 (2008) link

2007

11.         H. M. Fan, Z. H. Ni, Y. P. Feng, X. F. Fan, Jer-Lai Kuo, Z. X. Shen, B. S. Zou, "Anisotropy of electron-phonon coupling in single wurtzite CdS nanowires'',  App. Phys. Lett. 91, 171911 (2007) link

12.         Xiao-feng Fan, Zexuan Zhu, Yew-soon Ong, Y.M. Lu, Zexiang Shen, and Jer-Lai Kuo, "A Direct First Principle Study on the Structure and Electronic Properties of BexZn1-xO'', App. Phys. Lett. 91, 121121 (2007) link

13.         Jer-Lai Kuo, Asuka Fujii, and Naohiko Mikami " Theoretical analysis of the morphological development of the hydrogen bond network in protonated methanol clusters'', J. Phys. Chem. A. 111, 9438 (2007) link

14.         Ken-ichiro Suhara, Asuka Fujii, Kenta Mizuse, Naohiko Mikami, and Jer-Lai Kuo, "Compatibility between methanol and water in the three-dimensional cage formation of large-sized protonated methanol-water mixed clusters'',  J. Chem. Phys. 126, 194306 (2007) link

15.         H. M. Fan, Z. H. Ni, Y. P. Feng, X. F. Fan, Jer-Lai Kuo, Z. X. Shen, B. S. Zou, "High pressure photoluminescence and Raman investigations of CdSe/ZnS core/shell quantum dots'',  App. Phys. Lett. 90, 021921 (2007) link

2006

16.         Chris Knight, Sherwin J. Singer, Jer-Lai Kuo, Tomas K. Hirsch, Lars Ojamäe and Michael L. Klein, "Prediction of the Ih/XI and VII/VIII proton ordering phase transitions'',  Phys. Rev. E 76, 056113 (2006) link

17.         Jer-Lai Kuo and Werner F. Kuhs, "A First Principle Study on the Structure of Ice-VI: Static Distortion, Molecular Geometry, and Proton Ordering'',  J. Phys. Chem. B, 110, 3697 (2006) link

18.         Jer-Lai Kuo, "First Principle Study on the Structure of H+(H2O)6",  J. of Phys: Conf. Ser. 28 87 (2006) link

2005

19.         Huan-Cheng Chang, Chih-Che Wu and Jer-Lai Kuo, "Recent advances in understanding the structures of medium-sized protonated water clusters'',  Int. Rev. Phys. Chem. 24 (3-4): 553-578 (2005) link

20.         Jer-Lai Kuo, "The Low-temperature Proton-ordered Phases of Ice Predicted by Ab Initio Methods",  Phys. Chem. Chem. Phys. 7, 3733 (2005) link

21.         Jer-Lai Kuo, Michael L. Klein and Werner F. Kuhs, "The Effect of Proton Disorder on the Structure of Ice-Ih: A Theoretical Study'',  J. Chem. Phys. 123, 134505 (2005). link

22.         Jer-Lai Kuo and Michael L. Klein, "Structure of protonated water clusters: Low-energy structures and finite temperature behavior",  J. Chem. Phys. 122, 024516 (2005).link

23.         Sherwin J. Singer, Jer-Lai Kuo, Tomas K. Hirsch, Chris Knight, Lars Ojamäe and Michael L. Klein, "Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions",  Phys. Rev. Lett. 94, 135701 (2005). link

24.         Massimo Mella, Jer-Lai Kuo, David C. Clary and Michael L. Klein, "Nuclear Quantum Effect on the Structure and Energetics of H+(H2O)6: A Diffusion Monte Calro Study",  Phys. Chem. Chem. Phys. 7, 2324-2332 (2005). link

25.         Chih-Kai Lin, Chih-Che Wu, Yi-Sheng Wang, Yuan T. Lee, Huang-Cheng Chang, Jer-Lai Kuo, and Michael L. Klein, "Vibrational predissociation spectra and hydrogen-bond topologies of H+(H2O)9-11'',  Phys. Chem. Chem. Phys. 7, 938-944 (2005).link

26.         Chih-Che Wu, Chih-Kai Lin, Huan-Cheng Chang, Jyh-Chian Jiang, Jer-Lai Kuo, Michael L. Klein, "Protonated clathrate cages enclosing neutral water molecules: H+(H2O)21 and H+(H2O)28'',  J. Chem. Phys. 122, 074315 (2005). link

Before joining NTU

27.         Jer-Lai Kuo and Micheal L. Klein, "Structure of ice-VII and ice-VIII: A quantum mechanical study", J. Phys. Chem. B 122, 24516 (2004). link

28.         Jer-Lai Kuo and Micheal L. Klein, "Dissociation of hydrogen fluoride in water clusters", J. Chem. Phys. 120, 4690 (2004). link

29.         Jer-Lai Kuo, Cristian V. Ciobanu, Lars Ojamäe, Isaiah Shavitt, and Sherwin J. Singer, "Short H-bonds and spontaneous self-dissociation in (H2O)20: Effect of H-bond topology", J. Chem. Phys. 118, 3583 (2003). link

30.         Jer-Lai Kuo and Sherwin J. Singer, "Graph Invariants for Periodic Systems: Toward Predicting the Physical Properties from Hydrogen bond Topology of Ice", Phys. Rev. E 67, 16114 (2003). link

31.         Jer-Lai Kuo, “Graph Invariants - A Tool to Analyze Hydrogen Bonding in Ice and Water Clusters”, Ph.D thesis (2002) link

32.         Jer-Lai Kuo, Jame V. Coe, Sherwin J. Singer, Yehuda B. Band, and Lars Ojamäe, "On the Use of Graph Invariants for Efficiently Generating Hydrogen Bond Topologies and Predicting Physical Properties of Water Clusters and Ice", J. Chem. Phys. 114, 2527 (2001).link