temp

2013

2012

2011

2010

2008

2012

• 1. Chung-Huai Chang, Xiaofeng Fan, Lain-Jong Li, and Jer-Lai Kuo, "Band Gap Tuning of Graphene by Adsorption of Aromatic Molecules",  J. Phys. Chem. C, 116, 13788 (2012)  link

  2. Xiaofeng Fan, W.T. Zheng, and Jer-Lai Kuo, "Adsorption and Diffusion of Li on Pristine and Defective Graphene", ACS Appl. Mater. Interfaces, 4, 2432 (2012)  link pdf

  3. Ryunosuke Shishido, Jer-Lai Kuo, and Asuka Fujii, "Structures and Dissociation Channels of Protonated Mixed Clusters around a Small Magic Number: Infrared Spectroscopy of ((CH3)3N)n-H+-H2O (n=1-3)", J. Phys. Chem. A, 116, 6740 (2012)  link

  4. Xiao-Feng Fan, W.T. Zheng, Zexiang Shen, Ai-Qun Liu, Jer-Lai Kuo, "Band gap opening of graphene by doping small boron nitride domain", Nanoscale. 4, 2157 (2012)  link

  5. Ohki Kambara,  Kaito Takahashi, Michitoshi Hayashi and Jer-Lai Kuo, "Assessment of Density Functional Theory to Calculate Phase Transition Pressure of Ice", Phys. Chem. Chem. Phys. 14, 11484 (2012) link

1. Piin-Ruey Pan, You-Sheng Lin, Ming-Kang Tsai, Jer-Lai Kuo and Jeng-Da Chai, "Assessment of density functional approximations for the hemibonded structure of water dimer radical cation", Phys. Chem. Chem. Phys. 14, 10705 (2012) link

2. Jingyun Zhang, Jer-Lai Kuo, and T. Iitaka, "First principles molecular dynamics study on filled ice hydrogen hydrate'', J. Chem. Phys. 137, 084505 (2012) link

3. Mostafa M. Ellabaan, Yew-Soon Ong, Quoc Chinh Nguyen, and Jer-Lai Kuo, "Evolutionary Discovery of Transition States in Water Clusters'', J. Theor. Comput. Chem, 11, 965 (2012) link

4. Hongyu Wu, Xiao-Feng Fan, and Jer-Lai Kuo, "Metal free hydrogenation reaction on carbon doped boron nitride fullerene: a DFT study on the kinetic issue'', Int. J. Hydrogen Energy. 37, 14336 (2012) link

   1. Ming-Kang Tsai, Jer-Lai Kuo, and Jian-Ming Lu " The Dynamics and Spectroscopic Fingerprint of Hydroxide Radical Generation through Water Dimer Ionization: Ab Initio Molecular Dynamic Simulation Study'', Phys. Chem. Chem. Phys, 14, 13402 (2012) link

   2. X. F. Fan, Viorel Chihaia, W.T. Zheng, Z.X. Shen, and Jer-Lai Kuo, "Interaction between graphene and SiO2 surface", J. Phys.: Condens. Matter. 24, 305004 (2012) link

2011

• 1. 樊曉峰、郭哲來, "單層石墨烯的計算物理研究之介紹", 物理雙月刊 33卷2期, 214 (2011)  link pdf

  2. Sirichok Jungthawan, Sukit Limpijumnong, and Jer-Lai Kuo, "Electronic structures of graphene/boron nitride sheet superlattices", Phys. Rev. B 84, 235424 (2011)  link pdf

  3. Hai-Chou Chang, Shu-Chieh Chang, Tzu-Chieh Hung, Jyh-Chiang Jiang, Jer-Lai Kuo, and Sheng Hsien Lin, "A High-Pressure Study of the Effects of TiO2 Nanoparticles on the Structural Organization of Ionic Liquids", J. Phys. Chem. C 115, 23778 (2011) link pdf

  4. Osbert Zheng Tan, K. H. Tsai, Michael C. H. Wu, and Jer-Lai Kuo, "Structural and Dynamic Properties of Water on the GaN Polar Surface", J. Phys. Chem. C 115, 22444 (2011)  link pdf

  5. Zexuan Zhu, Zhen Ji, Xiaofeng Fan, and Jer-Lai Kuo, "Memetic Figure Selection for Cluster Expansion in Binary Alloy Systems", IEEE conference on computational intelligence 2011 link pdf

  6. Wenjing Zhang, Cheng-Te Lin, Keng-Ku Liu, Teddy Tite, Ching-Yuan Su, Chung-Huai Chang, Yi-Hsien Lee, Chih-Wei Chu, Kung-Hwa Wei, Jer-Lai Kuo, and Lain-Jong Li, "Opening an Electrical Band Gap of Bilayer Graphene with Molecular Doping", ACS Nano 5, 7517 (2011)  link pdf

  7. Bin Xia, Yu Wu, Hui Wen Ho, Chang Ke, Wen Dong Song, Cheng Hon Alfred Huan, Jer-Lai Kuo, Wei Guang Zhu and Lan Wang, "A possible origin of room temperature ferromagnetism in Indium–Tin oxide thin film: Surface spin polarization and ferromagnetism", Physica B: Condensed Matter 406, 3166 (2011)  link pdf

  8. Osbert Zheng Tan, Michael C. H. Wu, Viorel Chihaia and Jer-Lai Kuo, "Physisorption Structure of Water on the GaN Polar Surface: Force Field Development and Molecular Dynamics Simulations", J. Phys. Chem. C 115, 11684 (2011)  link pdf

  9. Xi Zhang, Yanguang Nie, Weitao Zheng, Jer-Lai Kuo and Chang Q Sun, "Discriminative generation and hydrogen modulation of the Dirac-Fermions at graphene edges and atomic vacancies", Carbon 49, 3615 (2011) link pdf

  10. Wu, Hongyu; Fan, Xiaofeng; Deng, Wei-Qiao; Kuo, Jer-Lai, "DFT Study of Hydrogen Storage by Spillover on Graphene with Boron Substitution", J. Phys. Chem. C 115, 9241 (2011) link pdf

  11. Kenta Mizuse, Jer-Lai Kuo, A. Fujii, "Structural Trends of Ionized Water Networks: Infrared Spectroscopy of Water Cluster Radical Cations (H2O)n+ (n = 3-11)", Chem. Sci. 2, 868 (2011) link pdf

2010

• 1. L. X. Guan, J. G. Tao, C. H. A. Huan, Jer-Lai Kuo and L. Wang, "Nonconventional magnetism in pristine and alkali doped In2O3: Density functional study", J. Appl. Phys. 108, 093911 (2010) link pdf

  2. J.G. Tao, L.X. Guan, J.S. Pan, C.H.A. Huan, L. Wang and Jer-Lai Kuo, "Possible room temperature ferromagnetism of Li-doped anatase TiO2: A first-principles study'', Phys. Lett. 374, 4451 (2010) link pdf

  3. Xiaofeng Fan, Lei Liu, Jer-Lai Kuo, and Zexiang Shen, "Functionalizing Single- and Multi-layer Graphene with Br and Br2'', J. Phys. Chem. C 114, 14939 (2010)  link pdf

  4. X. Zhang, Jer-Lai Kuo, M. Gu, Ping Bai, and Chang Q. Sun, "Graphene Nanoribbon Band-Gap Expansion: Broken-Bond-Induced Edge Strain and Quantum Trap Depression", Nanoscale 2, 2160 (2010) link pdf

  5. Xiaofeng Fan, Dan Bing, Jingyun Zhang, Zexiang Shen, and Jer-Lai Kuo, "Predicting the hydrogen bond ordered structures of ice Ih, II, III, VI and ice VII: DFT methods with localized based set'', Comp. Mater. Sci. 49, S170 (2010) link pdf

  6. Qiang Xu, Weijun Fan, and Jer-Lai Kuo, "The natural valence band offset of dilute GaAs1−xNx and GaAs: The first-principles approach'', Comp. Mater. Sci. 49, S150 (2010) link pdf

  7. Jingyun Zhang, Zhi-Ren Xiao, and Jer-Lai Kuo, "Calculation of near K edge x-ray absorption spectra and hydrogen bond network in ice XIII under compression'', J. Chem. Phys. 132, 184506 (2010) link pdf

  8. Chee Kwan Gan, Xiao-Feng Fan, and Jer-Lai Kuo, "Composition-temperature Phase Diagram of BexZn1-xO from First Principles'',Comp. Mater. Sci. 49, S29 (2010) link pdf

  9. Dan Bing, Toru Hamashima, Asuka Fujii and Jer-Lai Kuo, "Anticooperative Effect Induced by Mixed Solvation in H+(CH3OH)m(H2O)n (m + n = 5 and 6): A Theoretical and Infrared Spectroscopic Study'', J. Phys. Chem. 114, 8170 (2010) link pdf

  10. 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'', IEEE/ACM Transactions on Computational Biology & Bioinformatics 14, 419 (2010) link pdf

  11. Xiaofeng Fan, Zexuan Zhu, Lei Liu, Zexiang Shen, and Jer-Lai Kuo, "Theoretical Study on Structural Stability of Alloy Cages: A Case of Silicon-Doped Heterofullerenes", Commun. Comput. Phys. 8, 289 (2010) link pdf

  12. Xi Zhang, Jer-lai Kuo, Mingxia Gu, Xiaofeng Fan, Ping Bai, Qing-Gong Song, and Chang Q. Sun, "Local structure relaxation, quantum trap depression, and valence charge polarization induced by the shorter-and-stronger bonds between undercoordinated atoms in gold nanostructures", Nanoscale 2, 412 (2010) link pdf

  13. X. F. Fan, L. Liu, R. Q. Wu, G. W. Peng, H. M. Fan, Y. P. Feng, J-L Kuo and Z X Shen, "The role of sp-hybridized atoms in carbon ferromagnetism: a spin-polarized density functional theory calculation'', J. Phys.: Condens. Matter 22, 046001(2010) link pdf

  14. Hongyu Wu, X. F. Fan, Jer-Lai Kuo and Wei-Qiao Deng, "Carbon doped boron nitride cages as competitive candidates for hydrogen storage materials'', Chem. Commun. 46, 883 (2010) link pdf

  15. Hongyu Wu, Xiao-feng Fan, and Jer-Lai Kuo, "Direct Enumeration of Wurtzite BC2N Configurations for Structural Stability and Hardness Evaluation'', Diamond and related materials 19, 100 (2010) link pdf

  16. Chen-liang Li, Jer-Lai Kuo, Biao Wang and Rui Wang, "Effects of X (V, W, Mo, Hf, Ta, Zr) additions on the ideal brittle cleavage in Cr2Nb: First-principles determination'', Intermetallics 18, 65 (2010) link pdf

  17. Rujee Lorpitthaya, Zhi-Zhong Xie, Sophy Bhasi Kunnappilly, Jer-Lai Kuo, and Xue-Wei Liu, "Mechanistic Insights into the Substrate-Controlled Stereochemistry of Glycals in One-Pot Rhodium-Catalyzed Aziridination and Aziridine Ring Opening'',Chemistry - A European Journal 16, 588 (2010) link pdf

  18. Liang Yu Yan, Weifeng Li, Xiao Feng Fan, Li Wei, Yuan Chen, Jer-Lai Kuo, Lain-Jong Li, Sang Kyu Kwak, Yuguang Mu, Mary B. Chan-Park, "Enrichment of (8,4) Single-Walled Carbon Nanotubes Through Coextraction with Heparin'', Small 6, 110 (2010) link pdf

  19. Dan Bing, Toru Hamashima, Quoc Chinh Nguyen, Asuka Fujii, and Jer-Lai Kuo, "Comprehensive Analysis on the Structure and Proton Switch in H+(CH3OH)m(H2O)n  (m + n = 5 and 6)'', J. Phys. Chem. A 114, 3096 (2010) link pdf

  20. Mostafa M.H. Ellabaan, Yew Soon, M. H. Lim and Jer-Lai Kuo, "Finding Multiple First Order Saddle Points Using a Valley Adaptive Clearing Genetic Algorithm", IEEE International Symposium on Computational Intelligence in Robotics and Automation (CIRA'09) link pdf

2009

• 1. Xiaofeng Fan, Lei Liu, J.Y. Lin, Zexiang Shen, and Jer-Lai Kuo, "Density functional theory study of finite carbon chain'', ACS Nano.3, 3788 (2009)  link pdf

  2. K. B. Sophy and Jer-Lai Kuo, "Structure and vibrational spectra of H+(HF)n  (n=2-9) clusters: An ab initio study'', J. Chem. Phys.131, 224307 (2009) link pdf

  3. Quoc Chinh Nguyen, Yew-Soon Ong, and Jer-Lai Kuo, "A multi-scale approach to study thermal behavior of protonated water clusters H+(H2O)n'', J. Chem. Theory and Comp. 5, 2629 (2009) link pdf

  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'', New J. Phys. 11, 093008 (2009) link pdf

  5. 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, 18, 1278 (2009) link pdf

  6. J.G. Tao, L.X. Guan, J.S. Pan,C. H. A. Huan, L. Wang, Jer-Lai Kuo, Z. Zhang, J. W. Chai and S. J. Wang, "Density functional study on ferromagnetism in nitrogen-doped anatase TiO2'', Appl. Phys. Lett. 95, 062505 (2009) link pdf

  7. 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'', J. Phys. Chem. C113, 14946 (2009) link pdf

  8. L.X. Guan, J.G. Tao, C. H. A. Huan, Jer-Lai Kuo, L. Wang, "First-principles study on ferromagnetism in nitrogen-doped In2O3'',Appl. Phys. Lett. 95, 012509 (2009) link pdf

  9. 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. 21, 272202 (2009) link pdf

  10. 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 79, 184412 (2009) link pdf

  11. 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 pdf

  12. 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 pdf

  13. 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 pdf

  14. 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 pdf

  15. 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 pdf

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 pdf

  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 pdf

  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'', Appl. Phys. Lett. 93, 103111 (2008)link pdf

  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 pdf

  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 pdf

  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 pdf

  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 pdf

  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 pdf

  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 pdf

  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 pdf

2007

• 1. 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'', Appl. Phys. Lett. 91, 171911 (2007) link pdf

  2. 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'', Appl. Phys. Lett. 91, 121121 (2007) link pdf

  3. 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 pdf

  4. 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 pdf

  5. 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'', Appl. Phys. Lett. 90, 021921 (2007) link pdf

2006

• 1. 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 73, 056113 (2006) link pdf

  2. 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 pdf

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

2005

• 1. 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 pdf

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

  3. 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 pdf

  4. 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 pdf

  5. 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 pdf

  6. 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 pdf

  7. 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 pdf

  8. 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 pdf

Before 2004

• 1. Jer-Lai Kuo and Micheal L. Klein, "Structure of ice-VII and ice-VIII: A quantum mechanical study", J. Phys. Chem. B 108, 19634 (2004) link pdf

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

  3. 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 pdf

  4. 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, 016114 (2003) link pdf

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

  6. 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 pdf