Full publication list
(in reverse order)
146. "Alternative Approach to Chemical Accuracy: A Neural Networks-Based First-Principles Method for Heat of Formation of Molecules Made of H, C, N, O, F, S, and Cl", J. Sun, J. Wu, T. Song, L.H. Hu, K.L. Shan, G.H. Chen, J. Phys. Chem. A (2014). DOI:10.1021/jp502096y
145. "Interference and Molecular Transport—A Dynamical View: Time-Dependent Analysis of Disubstituted Benzenes", S.G. Chen, Y. Zhang, S. K. Koo, H. Tian, C. Y. Yam, G.H. Chen, M. A. Ratner, J. Phys. Chem. Lett., 5 (15), 2748–2752 (2014). DOI:10.1021/jz5007143
144. "Quantum-Mechanical Prediction of Nanoscale Photovoltaics", Y. Zhang, L.Y. Meng, C. Y. Yam, G.H. Chen, J. Phys. Chem. Lett., 5, 1272−1277 (2014). DOI:10.1021/jz5003154
143. "Frequency-domain multiscale quantum mechanics/electromagnetics simulation method", L.Y. Meng, Z.Y. Yin, C. Y. Yam, S. K. Koo, Q. Chen, N. Wong, G.H. Chen, J. Chem. Phys. 139, 244111 (2013). DOI:10.1063/1.4853635
142. "Time-dependent density functional theory quantum transport simulation in non-orthogonal basis", Y. H. Kwok, H. Xie, C. Y. Yam, X. Zheng, G.H. Chen, J. Chem. Phys. 139, 224111 (2013). DOI:10.1063/1.4840655
141. "Time-dependent quantum transport theory and its applications to graphene nanoribbons", H. Xie, Y. H. Kwok, Y. Zhang, F. Jiang, X. Zheng, Y.J. Yan, G.H. Chen, Phys. Status Solidi B, 250: 2481–2494, (2013). DOI:10.1002/pssb.201349247
140. "Gauge-invariant and current-continuous microscopic ac quantum transport theory", J.Q. Zhang, Z.Y. Yin, X. Zheng, C. Y. Yam, G.H. Chen, Eur. Phys. J. B, 86: 423, (2013). DOI:10.1140/epjb/e2013-40325-7
139. "Application of hierarchical equations of motion (HEOM) to time dependent quantum transport at zero and finite temperatures", H. Tian, G.H. Chen, Eur. Phys. J. B, 86: 411, (2013). DOI:10.1140/epjb/e2013-40333-7
138. "Synthesis of Constrained Head-to-Tail Cyclic Tetrapeptides by an Imine-Induced Ring-Closing / Contraction Strategy", C. T. T. Wong, H. Y. Lam, T. Song, G.H. Chen, X.C. Li, Angew. Chem. Int. Ed., 52: 10212–10215, (2013). DOI:10.1002/anie.201304773
137. "A multi-scale modeling of junctionless field-effect transistors", C. Y. Yam, J. Peng, Q. Chen, S. Markov, J. Z. Huang, N. Wong, W. C. Chew, G.H. Chen, Appl. Phys. Lett. 103, 062109 (2013). DOI:10.1063/1.4817911
136. "Time-dependent density functional theory for quantum transport", Y. H. Kwok, Y. Zhang, G.H. Chen, Front. Phys. (2013). DOI:10.1007/s11467-013-0361-5
135. "Model Order Reduction for Multiband Quantum Transport Simulations and its Application to p-Type Junctionless Transistors", J. Z. Huang, W. C. Chew, J. Peng, C. Y. Yam, L. J. Jiang, G.H. Chen, IEEE Trans. on Elec. Dev. Vol. 60, No. 7, 2111-2119 (2013). DOI:10.1109/TED.2013.2260546
134. "A Numerically Efficient Formulation for Time-Domain Electromagnetic-Semiconductor Cosimulation for Fast-Transient Systems", Q. Chen, W. Schoenmaker, G.H. Chen, L.J. Jiang, N. Wong, IEEE Trans. on CAD of IC and Sys. Vol. 32, No. 5, 802-806 (2013). DOI:10.1109/TCAD.2012.2232709
133. "Dissipative time-dependent quantum transport theory", Y. Zhang, C. Y. Yam, G.H. Chen, J. Chem. Phys. 138, 164121 (2013). DOI:10.1063/1.4802592
132. "Theoretical insights into [PMo12O40](3-) grafted on single-walled carbon nanotubes", S.Z. Wen, W. Guan, Y.H. Kan, G.C. Yang, N.N. Ma, L.K. Yan, Z.M. Su, G.H. Chen, Phys. Chem. Chem. Phys., 15, 9177 (2013). DOI:10.1039/c3cp51380g
131. "First-principles time-dependent quantum transport theory", Y. Zhang, S.G. Chen, G.H. Chen, Phys. Rev. B 87, 085110 (2013). DOI:10.1103/PhysRevB.87.085110
130. "An efficient solution of Liouville-von Neumann equation that is applicable to zero and finite temperatures", H. Tian, and G.H. Chen, J. Chem. Phys. 137, 204114 (2012). DOI:10.1063/1.4767460
129. "Quantum transport through an array of quantum dots", S.G. Chen, H. Xie, Y. Zhang, X.D. Cui, and G. H. Chen, Nanoscale, 2013, 5, 169. DOI:10.1039/c2nr32343e
128. "Time-dependent quantum transport: An efficient method based on Liouville-von-Neumann equation for single-electron density matrix", H. Xie, F. Jiang, H. Tian, X. Zheng, Y. H. Kwok, S.G. Chen, C. Y. Yam, Y. J. Yan, and G. H. Chen, J. Chem. Phys. 137, 044113 (2012). DOI:10.1063/1.4737864
127. "Quantum Transport Simulations Based on Time Dependent Density Functional Theory", Thomas Niehaus and Guanhua Chen, Chapter 2 of "Quantum Simulations of Materials and Biological Systems", p.17-32, Ed. Jun Zeng, Rui-Qin Zhang, Herbert R. Treutlein, Springer, 2012
126. "Dynamic Multiscale Quantum Mechanics/Electromagnetics Simulation Method", L.Y. Meng, C. Y. Yam, S. K. Koo, Q. Chen, N. Wong and G. H. Chen, J. Chem. Theory Comput., 8, 1190 (2012). DOI:10.1021/ct200859h
125. "First-principles Liouville-von Neumann equation for open systems and its applications", S. K. Koo, C. Y. Yam, X. Zheng and G. H. Chen, Phys. Status Solidi B, 249, 270 (2012). DOI:10.1002/pssb.201100530
124. "Structure-dependent optical properties of single-walled silicon nanotubes", M. Zhang, Z.M. Su and G. H. Chen, Phys. Chem. Chem. Phys., 14, 4695 (2012). DOI:10.1039/c2cp23164f
123. "Linear-scaling quantum mechanical methods for excited states", C. Y. Yam, Q. Zhang, F. Wang and G. H. Chen, Chem. Soc. Rev., 41, 3821 (2012). DOI:10.1039/c2cs15259b
122. "Sequential Establishment of Stripe Patterns in an Expanding Cell Population", C.L. Liu, X.F. Fu, L.Z Liu, X.J. Ren, C. K. L. Chau, S.H. Li, L. Xiang, H.L Zeng, G.H. Chen, L.-H. Tang, P. Lenz, X.D. Cui, W. Huang, T. Hwa, J.-D. Huang, Science, 334, 238 (2011). DOI:10.1126/science.1209042
121. "Time-dependent density functional theory based Ehrenfest dynamics", F. Wang, C.Y. Yam, L.H. Hu, G. H. Chen, J. Chem. Phys. 135, 044126 (2011). DOI:10.1063/1.3615958
120. "Time-dependent versus static quantum transport simulations beyond linear response", C. Y. Yam, X. Zheng, G. H. Chen, Y. Wang, T. Frauenheim, T. A. Niehaus, Phys. Rev. B 83, 245448 (2011). DOI:10.1103/PhysRevB.83.245448
119. "Communication: Linear-expansion shooting techniques for accelerating self-consistent field convergence", Y. A. Wang, C. Y. Yam, Y. K. Chen, G. H. Chen, J. Chem. Phys. 134, 241103 (2011). DOI:10.1063/1.3609242
118. "Time-Dependent Current Distributions of a Two-Terminal Carbon Nanotube-Based Electronic Device", S. Z. Wen, S. K. Koo, C. Y. Yam, X. Zheng, Y. J. Yan, Z. M. Su, K. N. Fan, L. Cao, W. P. Wang, G. H. Chen, J. Phys. Chem. B 115, 5519-5525 (2011). DOI:10.1021/jp1110949
117. "Existence of time-dependent density-functional theory for open electronic systems: Time-dependent holographic electron density theore", X. Zheng, C. Y. Yam, F. Wang, G. H. Chen, Phys. Chem. Chem. Phys. 13, 14358–14364 (2011). DOI:10.1039/c1cp20777f
116. "Multiscale quantum mechanics/electromagnetics simulation for electronic device", C. Y. Yam, L. Y. Meng, G. H. Chen*, Q. Chen, N. Wong*, Phys. Chem. Chem. Phys. 13, 14365–14369 (2011). DOI:10.1039/c1cp20766k
115. "An efficient method for quantum transport simulations in the time domain", Y. Wang, C. Y. Yam, Th. Frauenheim, G. H. Chen, T. A. Niehaus*, Chem. Phys. 391, 69-77 (2011). DOI:10.1016/j.chemphys.2011.04.006
114. "Time-dependent density functional theory for quantum transport", X. Zheng, G. H. Chen, Y. Mo, S. K. Koo, H. Tian, C. Y. Yam, and Y. J. Yan, J. Chem. Phys. 133, 114101 (2010). DOI:10.1063/1.3475566
113. "Computer simulation of Feynman’s ratchet and pawl system", J.Z. Zheng, X. Zheng, C.Y. Yam, G.H. Chen, Phys. Rev. E 81, 061104 (2010). DOI:10.1103/PhysRevE.81.061104
112. "Identification of influenza A nucleoprotein as an antiviral target", R.Y. Kao, D. Yang, L.S. Lau, W.H. W. Tsui, L.H. Hu, J. Dai, M.P. Chan, C. M. Chan, P. Wang, B.J. Zheng, J. Sun, J.D. Huang, J. Madar, G.H. Chen, H.L. Chen, Y. Guan and K.Y. Yuen, Nature Biotechnology 28, 600–605 (2010). DOI:10.1038/nbt.1638
111. "Transient electronic dynamics of noninteracting open systems beyond linear response", Y. Mo, X. Zheng, G.H. Chen, Y.J. Yan, J. Phys-Condensed Matter 21, 355301 (2009). DOI:10.1088/0953-8984/21/35/355301
110. "Dynamic admittance of carbon nanotube-based molecular electronic devices and their equivalent electric circuit", C.Y. Yam, Y. Mo, F. Wang, X.B. Li, G.H. Chen, X. Zheng, Y. Matsuda, J. Tahir-Kheli, W.A. Goddard III, Nanotech. 19, 495203 (2008). DOI:10.1088/0957-4484/19/49/495203
109. "Real-Time Propagation of the Reduced One-Electron Density Matrix in Atom-Centered Orbitals: Application to Electron Injection Dynamics in Dye-Sensitized TiO2 Clusters", Z.Y. Guo, W.Z. Liang, Y. Zhao, G.H. Chen, J. Phys. Chem. C 112, 16655-16662 (2008). DOI:10.1021/jp802007h
108. "Trans-phonon effects in ultra-fast nanodevices", Z.P. Xu, Q.S. Zheng, Q. Jiang, C.C. Ma, Y. Zhao, G.H. Chen, H. Gao, G.X. Ren, Nanotech. 19, 255705 (2008). DOI:10.1088/0957-4484/19/25/255705
107. "The roles of apex dipoles and field penetration in the physics of charged, field emitting, single-walled carbon nanotubes", J. Peng, Z.B. Li, C.S. He, Guihua. Chen, W.L. Wang, S.Z. Deng, N.S. Xu, X. Zheng, Guanhua Chen, C.J. Edgcombe, R.G. Forbes, J. App. Phys. 104, 014310 (2008). DOI:10.1063/1.2946449
106. "Ultra-fast oscillation of cobalt clusters encapsulated inside carbon nanotubes", X.H. Wang, H. Xin, J.N. Leonard, G.H. Chen, Q. Jiang, Nanotech. 18, 445703 (2007). DOI:10.1088/0957-4484/18/44/445703
105. "Are adenine strands helical H-aggregates?", L.H. Hu, Y. Zhao, F. Wang, G.H. Chen, C.S. Ma, W.M. Kwok, D.L. Phillips, J. Phys. Chem. B 111, 11812-11816 (2007). DOI:10.1021/jp070403m
104. "Time-dependent density-functional theory/localized density matrix method for dynamic hyperpolarizability", F. Wang, C.Y. Yam, G.H. Chen, J. Chem. Phys. 126, 244102 (2007). DOI:10.1063/1.2746034
103. "Linear scaling time-dependent density-functional tight-binding method for absorption spectra of large systems", F. Wang, C.Y. Yam, G.H. Chen, X.J. Wang, K.N. Fan, T.A. Niehaus, T. Frauenheim, Phys. Rev. B 76, 045114 (2007). DOI:10.1103/PhysRevB.76.045114
102. "Elementary building blocks of graphene-nanoribbon-based electronic devices", Z.P. Xu, Q.S. Zheng and G.H. Chen, Appl. Phys. Lett. 90, 223115 (2007). DOI:10.1063/1.2745268
101. "Improving the accuracy of density-function theory calculation: The genetic algorithm and neural network approach", H. Li, L.L. Shi, M. Zhang, Z. Su, X.J. Wang, L.H. Hu and G.H. Chen, J. Chem. Phys. 126, 144101 (2007). DOI:10.1063/1.2715579
100. "Thermally driven Large-amplitude fluctuations in carbon-nanotube-based devises: Molecular dynamics simulations", Z. Xu, Q.S. Zheng and G.H. Chen, Phys. Rev. B 75 195445 (2007). DOI:10.1103/PhysRevB.75.195445
99. "Time-dependent density-functional theory for open systems", X. Zheng, F. Wang, C.Y. Yam, Y. Mo and G.H. Chen, Phys. Rev. B 75 195127 (2007). DOI:10.1103/PhysRevB.75.195127
98. "Density matrix based time-dependent density functional theory and the solution of its linear response in real time domain", F. Wang, C.Y. Yam and G.H. Chen, J. Chem. Phys. 126, 134104 (2007). DOI:10.1063/1.2715549
97. "Maxwells demon ad Smoluchowskis trap door", J. Zheng, X. Zheng, Y. Zhao, Y. Xie, C.Y. Yam, G.H. Chen, Q. Jiang and A.T. Chwang, Phys. Rev. E 75, 041109 (2007). DOI:10.1103/PhysRevE.75.041109
96. "Structure-activity relationships of flavonoids for vascular relaxation in porcine coronary artery", Y.C. Xu, S.W.S. Leung, D.K.Y. Yeung, L.H. Hu, G.H. Chen, C.M. Che and R.Y.K. Man, Phytochemistry 68, 1179 (2007). DOI:10.1016/j.phytochem.2007.02.013
95. "Atomic Decoration for Improving the Efficiency of Field Emission of Carbon Nanotubes", G. Chen, Z. Li, J. Peng, C. He, W. Wang, S. Deng, N. Xu, C. Wang, S. Wang, X. Zheng, G.H. Chen, and T. Yu, J. Phys. Chem. C 111, 4939 (2007). DOI:10.1021/jp066316w
94. "The Oscillatory Characteristics of a 2C60/CNT Oscillator System", X. Wang, H. Xin, J. N. Leonard, G.H. Chen, A. T. Chwang, Q. Jiang, J. Nanoscience and Nanotechnology 7, 1512 (2007). DOI:10.1166/jnn.2007.334
93. "Existence of A Density-Functional Theory for Open Electronic Systems" Guanhua Chen, Lecture Series on Computer and Computational Sciences, 7, 803, (2006).
92. "Theoretical absorption spectra of silicon carbide nanocrystals", S.L. Shi, S.J. Xu, X.J. Wang and G.H. Chen, Thin Solid Films 495, 404 (2006). DOI:10.1016/j.tsf.2005.08.222
91. "A neural networks-based drug discovery approach and its application for designing aldose reductase inhibitors", LiHong Hu, Guanhua Chen, Raymond Ming-Wah Chau, J. Mol. Graph. Mod. 24, 244 (2006). DOI:10.1016/j.jmgm.2005.09.002
90. "Energy exchanges in carbon nanotube oscillators", Yang Zhao, Chiu-Chiu Ma, Lai-Ho Wong, Guanhua Chen, ZhiPing Xu, QuanShui Zheng, Qing Jiang and Allen T. Chwang, Nanotechnology 17, 1032 (2006). DOI:10.1088/0957-4484/17/4/031
89. "Quantum dissipation and broadening mechanisms due to electron-phonon interactions in self-formed InGaN quantum dots", S.J. Xu, G.Q. Li, Y.J. Wang, Y. Zhao, G.H. Chen, D.G. Zhao, J.J. Zhu, H. Yang, D.P. Yu, J.N. Wang, Appl. Phys. Lett. 88, 083123 (2006). DOI:10.1063/1.2179113
88. "Grooving the carbon nanotube oscillators", Y. Zhao, L.H. Wong, G.H. Chen, A.T. Chwang, Appl. Phys. Lett. 88, 183107 (2006). DOI:10.1063/1.2199471
87. "Effect of temperature on field emission from a micrometer-long single-walled carbon nanotube", C.-S. Wan, Z.-H. Li, K.-N. Fan, X. Zheng, and G.H. Chen, Phys. Rev. B. 73, 165422 (2006). DOI:10.1103/PhysRevB.73.165422
86. "Green Luminescence Band in ZnO: Fine Structures, Electron-Phone Coupling, and Temperature Effects", S.L. Shi, G.Q. Li, S.J. Xu, Y. Zhao, and G.H. Chen, J. Phys. Chem. B 110, 10475 (2006). DOI:10.1021/jp0610968
85. "Some progresses in density-functional theory: efficiency, accuracy and applicability", Chi-Yung Yam, Xiao Zheng, and Guanhua Chen, J. Comp. Theo. Nanosci. 3, 857 (2006)DOI:10.1166/jctn.2006.028
84. "Quasi-Reversible Energy Flows in Carbon-Nanotube-Based Oscillation", Y. Zhao, C.-C. Ma, L.-H. Wong, G.H. Chen, Z.P. Xu, and Q.S. Zheng, Q. Jiang, and A.T. Chwang, J. Comp. Theo. Nanosci. 3, 852 (2006). DOI:10.1166/jctn.2006.027
83. "First-Principles Method for Open Electronic Systems", Xiao Zheng and Guanhua Chen, arXiv:physics (2005)
82. "A tribological study of double-walled and triple-walled carbon nanotube oscillators", Chi-Chiu Ma, Yang Zhao, Chi-Yung Yam, Guanhua Chen, and Qing Jiang, Nanotechnology 16, 1253 (2005). DOI:10.1088/0957-4484/16/8/046
81. "Theoretical interpretation of different nanotube morphologies among Group III (B, Al, Ga) nitrides", Min Zhang, Zhong-Min Su, Li-Kai Yan, Yong-Qing Qu, Guanhua Chen, Rong-Shun Wang, Chem. Phys. Lett. 408, 145 (2005). DOI:10.1016/j.cplett.2005.04.025
80. "Linear regression correction to fist principle theoretical calculations - Improved descriptors and enlarged training set", Xue-Mei Duan, Zhen-Hua Li, Hai-Rong Hu, Guo-Liang Song, Wen-Ning Wang, Guanhua Chen, Kang-Nian Fan, Chem. Phys. Lett. 409, 315 (2005). DOI:10.1016/j.cplett.2005.04.110
79. "Quantum mechanical understanding of field dependence of the apex barrier of a single-wall carbon nanotube", J. Peng, Z.B. Li, C.S. He, S.Z. Deng, N.S. Xu, X. Zheng and G.H. Chen, Phys. Rev. B 72, 235106 (2005). DOI:10.1103/PhysRevB.72.235106
78. "Neural network correction for heats of formation with a larger experimental training set and new descriptors", Xue-Mei Duan, Zhen-Hui Li, Guo-Liang Song, Wen-Ning Wang, Guan-Hua Chen, and Kang-Nian Fan, Chem. Phys. Lett. 410, 125 (2005). DOI:10.1016/j.cplett.2005.05.046
77. "Theoretical investigation of optical properties of single-walled carbon nanotubes", Y. Zhao, X.J. Wang, C.C. Ma and G.H. Chen, Handbook of Theoretical and Computational Nanotechnology, edited Michael Reith and Wolfram Schommers (p79-126, Vol. 7, American Scientific publishers, California, 2005) (Invited Review, a chapter in the book).
76. "Linear-scaling quantum mechanical methods for nanoscopic structures", C.Y. Yam, X. Zheng and G.H. Chen, Handbook of Theoretical and Computational Nanotechnology, edited Michael Reith and Wolfram Schommers (p685-740, Vol. 2, American Scientific publishers, California, 2005) (Invited Review, a chapter in the book).
75. "Structure, Assembly and Topology of the G185R Mutant of the Fourth Transmembrane Domain of Divalent Metal Transporter", Fei Li, Hongyan Li, LiHong Hu, Miufan Kwan, Guanhua Chen, Qing-Yu He and Hongzhe Sun, J. Am. Chem. Soc., 127, 1414 (2005). DOI:10.1021/ja047148t
74. "Bending Instability Characteristics of Double-Walled Carbon Nanotubes", Q. Wang, T. Hu, G.H. Chen and Q. Jiang, Phys. Rev. B, 71, 045403 (2005). DOI:10.1103/PhysRevB.71.045403
73. "New Mechanism of Carbon Nanotube Field Emission", Z.B. Li, N.S. Xu, S.Z. Deng, X. Zheng and G.H. Chen, Physics (Commun.) 33, 705 (2004).
72. "Quantum entanglement and the self-trapping transition in polaronic systems", Y. Zhao, O. Zanardi and G.H. Chen, Phys. Rev. B 70, 195113 (2004). DOI:10.1103/PhysRevB.70.195113
71. "Why Does Disubstituted Hexamolybdate with Arylimido Prefer to Form an Orthogonal Derivative? Analysis of Stability, Bonding Character, and Electronic Properties on Molybdate Derivatives by Density Functional Theory (DFT) Study", L.-K. Yan, Z.-M. Su, W. Guan, M. Zhang, G.H. Chen, L. Xu and E.-B. Wang, J. Phys. Chem. B 108, 17337 (2004). DOI:10.1021/jp0478256
70. "Accurate prediction of heat of formation by combining Hartree-Fock / density functional theory calculation with linear regression correction approach", X.-M. Duan, G.-L. Song, Z.-H. Li, X.J. Wang, G.H. Chen and K.-N. Fan, J. Chem. Phys. 121, 7086 (2004). DOI:10.1063/1.1786582
69. "Electronic Structure and Charge Distribution of Potassium-Iodide-Intercalated Single-Walled Carbon Nanotubes", C.Y. Yam, C.-C. Ma, X.J. Wang and G.H. Chen, Appl. Phys. Lett. 85, 4484 (2004). DOI:10.1063/1.1819510
68. "Identification of novel small molecule inhibitors of severe acute respiratory syndrome associated coronavirus by chemical genetics", Richard Y. Kao, Wayne H.W. Tsui, Terri S. W. Lee, Julian A. Tanner, Rory M. Watt, Jian-Dong Huang, Lihong Hu, Guanhua Chen, Zhiwei Chen, linqi Zhang, Tien He, Kwok-Hung Chan, Herman Tse, Amanda P. C. To, Louisa W. Y. Ng, Bonnie C. W. Wong, Hoi-Wah Tsoi, Dan Yang, David D. Ho, Kwok-Yung Yuen, Chemistry & Biology 11, 1293 (2004). DOI:10.1016/j.chembiol.2004.07.013
67. "Improving the accuracy of density functional theory calculation: the statistical correction approach" XiuJun Wang, LaiHo Wong, LiHong Hu, ChakYu Chan, Zhongmin Su and Guanhua Chen, J. Phys. Chem. A 108, 8514 (2004). DOI:10.1021/jp047263q
66. "Stacking behavior of 2-D assemblies of octa-alkoxyl-substituted phthalocyanine studied by scanning tunneling microscopy", Y.-H. Liu, S.-X. Yin, C.-C. Ma, G.H. Chen, C. Wang, L.-J. Wan, C.-L. Bai, Surf. Sci. 559, 40 (2004). DOI:10.1016/j.susc.2004.03.068
65. "A generalized exchange-correlation functional: the Neural Networks approach", X. Zheng, L.H. Hu, X.J. Wang, and G.H. Chen, Chem. Phys. Lett. 390, 186 (2004). DOI:10.1016/j.cplett.2004.04.020
64. "Absorption-Spectral Features of Single-Walled Carbon Nanotubes", Y. Zhao, X.J. Wang, C.-C. Ma and G.H. Chen, Chem. Phys. Lett. 387, 149 (2004). DOI:10.1016/j.cplett.2004.02.007
63. "Low-lying excited states of light-harvesting system II in purple bacteria", Yang Zhao, ManFai Ng and Guanhua Chen, Phys. Rev. E 69, 032902 (2004). DOI:10.1103/PhysRevE.69.032902
62. "Quantum mechanical investigation of field emission mechanism of a micrometer-long single-walled carbon nanotube", X. Zheng, G.H. Chen, Z.B. Li, S.Z. Deng and N.S. Xu, Phys. Rev. Lett. 92, 106803 (2004). DOI:10.1103/PhysRevLett.92.106803
61. "A combined first-principles calculation and Neural Networks correction approach for evaluating Gibbs energy of formation", X.J. Wang, L.H. Hu, L.H. Wong and G.H. Chen, Molecular Simulation 30, 9 (2004). DOI:10.1080/08927020310001631098
60. "Combined first-principles calculation and neural-network correction approach for heat of formation", L.H. Hu, X.J. Wang, L.H. Wong and G.H. Chen, J. Chem. Phys. (Commun.) 119, 11501 (2003). DOI:10.1063/1.1630951
59. "Linear-scaling time-dependent density functional theory", ChiYung Yam, Satoshi Yokojima and Guanhua Chen, Phys. Rev. B 68, 153105 (2003). DOI:10.1103/PhysRevB.68.153105
58. "Localized-density-matrix implementation of time-dependent density-functional theory", C.Y. Yam, S. Yokojima and G.H. Chen, J. Chem. Phys. 119, 8794 (2003). DOI:10.1063/1.1613634
57. "Energy dissipation mechanisms in carbon nanotube oscillators", Y. Zhao, C.C. Ma, G.H. Chen, and Q. Jiang, Phys. Rev. Lett. 91, 175504 (2003). DOI:10.1103/PhysRevLett.91.175504
56. "A dynamic mean field theory for dissipative interacting many-electron systems. Markovian formalism and its implementation", S. Yokojima, G.H. Chen, R. Xu and Y.J. Yan, J. Comp. Chem. 24, 2083 (2003). DOI:10.1002/jcc.10370
55. "Low-lying excited states of light harvesting system II in purple bacteria", Man-Fai Ng, Yang Zhao and Guanhua Chen, J. Phys. Chem. B 107, 9589 (2003). DOI:10.1021/jp034320r
54. "Localized-density-matrix calculations of circular dichroism spectra of optically active molecular systems", WanZhen Liang, Satoshi Yokojima and Guanhua Chen, Chem. Phys. 289, 175 (2003). DOI:10.1016/S0301-0104(03)00019-3
53. "A dynamic mean field theory for dissipative interactive many-electron systems", S. Yokojima, G.H. Chen*, R. Xu and Y.J. Yan*, Chem. Phys. Lett. 369, 495 (2003). DOI:10.1016/S0009-2614(02)02048-1
52. "Two oscillators in a dissipative bath", Y. Zhao and G.H. Chen*, Physica A 317, 13 (2003). DOI:10.1016/S0378-4371(02)01329-8
51. "Localized-density-matrix method: a linear scaling quantum chemistry method for ground and excited states", Guanhua Chen*, Satoshi Yokojima and Chi Yung Yam, Modern Topics in Chemical Physics, page 49-85, edited Thomas F. George, Xin Sun and Guoping Zhang (Research Signpost, Kerala, India, 2002) (invited Review).
50. "Localized-Density-Matrix Method: a Linear-Scaling Quantum Chemistry Method for Ground and Excited States", XiuJun Wang and Guanhua Chen, Frontiers of Theoretical Physics and Its Related Fields-Annual Academic Exchange in 2002, ed. Naiyan Wang, page 121-137.
49. "Pathway analysis on electron transfer in ruthenium modified cytochrome c", G.H. Chen*, C.K. Tsang and G.S.M. Tong, J. Theo. Comp. Chem. 1, 93 (2002).
48. "Absorption Spectra and Chirality of Single-Walled 4 A Carbon Nanotubes", W.Z. Liang, G.H. Chen*, Z. Li and Z.-K. Tang, Appl. Phys. Lett. 80, 3415 (2002). DOI:10.1063/1478155
47. "Density Matrix Negativity for Two Oscillators in an Agarwal Bath", Y. Zhao and G.H. Chen*, Phys. Rev. E 65, 56120 (2002). DOI:10.1103/PhysRevE.65.056120
46. "Excitation and dissipation of interacting many-electron system", S. Yokojima and G.H. Chen*, Chem. Phys. Lett. 355, 400 (2002). DOI:10.1016/S0009-2614(02)00251-8
45. "Optical response of small diameter single-walled carbon nanotubes", Satoshi Yokojima*, WanZhen Liang and Guanhua Chen*, Mechanics and Material Engineering for Science and Experiments, edited by Yichun Zhou, Yuanxian Gu and Zheng Li (Science Press, New York, 2001).
44. "Optical Properties of Single-Walled 4 A Carbon Nanotubes", W.Z. Liang, S. Yokojima, M.F. Ng, G.H. Chen* and G. He, J. Am. Chem. Soc. 123, 9830 (2001).
43. "Quantum dissipative master equations: Some exact results", Yang Zhao and Guanhua Chen*, J. Chem. Phys.114, 10623 (2001). DOI:10.1063/1.1374537
42. "Photoexcitations in Poly(p-phenylenevinylene) Aggregates", Satoshi Yokojima, DongHao Zhou and Guanhua Chen*, Chem. Phys. Lett. 333, 397 (2001). DOI:10.1016/S0009-2614(00)01394-4
41. "Localized-Density-Matrix Method, and its Application to Carbon Nanotubes", Satoshi Yokojima, WanZhen Liang, XiuJun Wang, Man Fai Ng, DongHao Zhou and Guanhua Chen*, Physics and Chemistry of Nanostructured Materials, edited S. Yang and P. Sheng (Taylor & Francis, London and New York, 2000). DOI: 10.1021/jp990818a
40. "Electronic Structures and Optical Properties of Open and Capped Carbon Nanotubes", WanZhen Liang, XiuJun Wang, Satoshi Yokojima and Guanhua Chen*, J. Am. Chem. Soc. 122, 11129 (2000).
39. "Lattice and spin polarons in two dimensions", Yang Zhao, Guanhua Chen* and L. Yu, J. Chem. Phys. 113, 6502 (2000). DOI:10.1063/1.1310326
38. "Reduced density matrix and combined dynamics of electrons and nuclei", Yang Zhao, Satoshi Yokojima and Guanhua Chen*, J. Chem. Phys. 113, 4016 (2000). DOI:10.1063/1.1288374
37. "Theoretical investigation on effects of conjugation attenuation of poly(p-phenylenevinylene) incorpotating 2,2-bipyridines", Man-Fai Ng, Satoshi Yokojima, DongHao Zhou and Guanhua Chen*, Chem. Phys. Lett. 327, 374 (2000). DOI:10.1016/S0009-2614(00)00623-0
36. "Linear scaling computation of excited states", Satoshi Yokojima and Guanhua Chen, RIKEN Review No. 29, 77 (2000).
35. "Localized-density-matrix method and nonlinear optical response", WanZhen Liang, Satoshi Yokojima and Guanhua Chen*, J. Chem. Phys. 113, 1403 (2000). DOI:10.1063/1.481930
34. "Localized-Density-Matrix Method and its Application to Nanomaterials", Guanhua Chen*, Satoshi Yokojima, WanZhen Liang and XiuJun Wang, Pure Appl. Chemsitry 72, 281 (2000). DOI:10.1351/pac200072010281
33. "Localized-Density-Matrix Method, and its Application to Carbon Nanotubes", WanZhen Liang, Satoshi Yokojima, DongHao Zhou and Guanhua Chen*, J. Phys. Chem. A 104, 2445 (2000). DOI:10.1021/jp990818a
32. "Optical excitations in PPV Aggregates", Satoshi Yokojima*, XiuJun Wang and Guanhua Chen*, Thin Solid Films 363, 191 (2000). DOI:10.1016/S0040-6090(99)00998-0
31. "Localized-Density-Matrix, Segment-Molecular-Orbitals and PPV Aggregates", Satoshi Yokojima, XiuJun Wang, DongHao Zhou and Guanhua Chen*, J. Chem. Phys. 111, 10444 (1999). DOI:10.1063/1.480432
30. "Ground state reduced density matrices, effective Hamiltonians, and optical properties of Schiff bases of retinal", ZhongMin Su, WanZhen Liang and Guanhua Chen*, Chem. Phys. 247, 185 (1999). DOI:10.1016/S0301-0104(99)00194-9
29. "Linear-scaling calculation of excited-state properties of polyacetylene", Satoshi Yokojima and Guanhua Chen*, Phys. Rev. B 59, 7259-7262 (1999). DOI:10.1103/PhysRevB.59.7259
28. "Linear-scaling computation of ground state with time-domain localized-density-matrix method", Satoshi Yokojima, DongHao Zhou, and Guanhua Chen*, Chem. Phys. Lett. 302, 495-498 (1999). DOI:10.1016/S0009-2614(99)00167-0
27. "Linear-Scaling Loaclized-Density-Matrix Method for the Ground and Excited States of One-Dimensional Molecular Systems", Satoshi Yokojima and Guanhua Chen*, Chem. Phys. Lett. 300, 540-544 (1999). DOI:10.1016/S0009-2614(98)01444-4
26. "Generalized Linear-Scaling Loaclized-Density-Matrix Method", WanZhen Liang, Satoshi Yokojima, and Guanhua Chen*, J. Chem. Phys. 110, 1844-1855 (1999). DOI:10.1063/1.477872
25. "Time domain localized-density-matrix method", Satoshi Yokojima and Guanhua Chen*, Chem. Phys. Lett. 292, 379-383 (1998). DOI:10.1016/S0009-2614(98)00712-X
24. "Effective Hamiltonians of polymethineimine, polyazine and polyazoethene: A density matrix variation approach", Guanhua Chen*, ZhongMin Su, ZhenWen Shen and YiJing Yan*, J. Chem. Phys. 109, 2565-2571 (1998). DOI:10.1063/1.476830
23. "Multi-dimensional entropy sampling Monte Carlo method and free energy landscape of Ar13", Guanhua Chen* and Guan-Wen Wu, Chem. Phys. Lett. 281, 343-351 (1997). DOI:10.1016/S0009-2614(97)01222-0
22. "Linear and Nonlinear Optical Response of Di-methyl-amino-nitro-stilbene (DANS) Coupled Electronic Oscillator Representation versus Sum-Over-States", David Beljonne, Jean-Luc Bredas, Guanhua Chen and Shaul Mukamel*, Chem. Phys.210, 353-366 (1996). DOI:10.1016/0301-0104(96)00170-X
21. "Nonlinear Polarizabilities of Donor-Acceptor Substituted Conjugated Polyenes", Guanhua Chen and Shaul Mukamel*, J. Phys. Chem. 100, 11080 (1996). DOI:10.1021/jp9602235
20. "Effective Hamiltonian for conjugated polyenes based on the ground state single-electron density matrix", Guanhua Chen and Shaul Mukamel*, Chem. Phys. Lett. 258, 589 (1996). DOI:10.1016/0009-2614(96)00693-8
19. "The Coupled Electronic Oscillators versus the Sum-Over-States Picture for the Optical Response of Octatetraene", Guanhua Chen, Shaul Mukamel*, David Beljonne and Jean-Luc Bredas, J. Chem. Phys. 104, 5406 (1996). DOI:10.1063/1.471780
18. "Reduced Density Matrix, Effective Hamiltonian and Nonlinear Susceptibilities of Conjugated Polymers", Guanhua Chen and Shaul Mukamel*, J. Chem. Phys. 103, 9355 (1995). DOI:10.1063/1.469995
17. "Dominant Electronic Oscillators in the Optical of Conjugated Polyenes", Guanhua Chen and Shaul Mukamel*, Chem. Phys. Lett. 240, 296 (1995). DOI:10.1016/0009-2614(95)00542-C
16. "Nonlinear Susceptibilities of Donor-Acceptor Conjugated Systems: Coupled-Oscillator Representation", Guanhua Chen and Shaul Mukamel*, J. Am. Chem. Soc. 117, 4945 (1995). DOI:10.1021/ja00122a027
15. "Hyperpolarizabilities of push-pull polyenes - molecular-orbital and valence-bond charge-transfer models", J.W. Perry, S.R. Marder, F. Meyers, D. Lu, G. Chen, W.A. Goddard III, J.L. Bredas and B.M. Pierce, ACS Symp. S. 601, 45 (1995).
14. "Valence-Bond Charge-Transfer Theory for Predicting Nonlinear-Optical Properties of Organic Materials", William A. Goddard III*, Daqi Lu, Guanhua Chen and Joe W. Perry, ACS Symp. S. 589, 341 (1995).
13. "Chemical Bonding and Off-Resonance Nonlinear Polarizabilities of Conjugated Organic Molecules", Guanhua Chen, Akira Takahashi and Shaul Mukamel*, Proc. SPIE 2143, 142 (1994).
12. "Electronic Coherence and Nonlinear Susceptibilities of Conjugated Polyenes", Shaul Mukamel, Akira Takahashi, Hong Xiang Wang and Guanhua Chen, Science 266, 250 (1994). DOI:10.1126/science.266.5183.250
11. "The Valence-Bond Charge Transfer Model for Nonlinear Optical Properties of Charge Transfer Organic Molecules", Daqi Lu, Guanhua Chen, Joseph W. Perry and William A. Goddard III*, J. Am. Chem. Soc. 116, 10679 (1994). DOI:10.1063/1.467414
10. "The Valence-Bond Charge Transfer Solvation Model (VB-CT-S) Nonlinear Optical Properties of Organic Molecules in Polar Solvents", Guanhua Chen, Daqi Lu and William A. Goddard III*, J. Chem. Phys. 101, 5860 (1994). DOI:10.1063/1.467302
9. "The Valence Bond Charge Transfer Exciton Model for Predicting Nonlinear Optical Properties of Polymeric Materials", Daqi Lu, Guanhua Chen and William A. Goddard III*, J. Chem. Phys. 101, 4920 (1994). DOI:10.1063/1.467414
8. "Resonant Tunneling through Quantum-Dot Arrays", Guanlong Chen, Gerhard Klimeck, Supriyo Datta, Guanhua Chen and William A. Goddard III*, Phys. Rev. B 50, 8035 (1994). DOI:10.1103/PhysRevB.50.8035
7. "Electron-Phonon Interaction and Superconductivity in K3C60", Guanhua Chen, Yuejin Guo, Naoki Karasawa and William A. Goddard III*, Phys. Rev. B 48, 13959 (1993). DOI:10.1103/PhysRevB.48.13959
6. "Mechanism of Superconductivity in K3C60", Guanhua Chen and William A. Goddard III*, Proc. Nati. Acad. Sci. USA 90, 1350 (1993). DOI:10.1073/pnas.90.4.1350
5. "Elementary Excitations for Two-Dimensional Quantum Heisenberg Antiferromagnet", Guanhua Chen, Hong-Qiang Ding and William A. Goddard III*, Phys. Rev. B 46, 2933 (1992). DOI:10.1103/PhysRevB.46.2933
4. "The Quantum Chemistry View of High-T Superconductors", Y. Guo, G. Chen, H. Q. Ding, J.-M. Langlois, and W. A. Goddard III*, Proceedings of the Thirty-Ninth Scottish Universities Summer School in Physics, St. Andrews, June 1991. A NATO Advanced Study Institute, edited by D. P. Tunstall, W. Barford (Adam Hilger, Bristol, 1991)
3. "Magnon-Exchange Pairing and Superconductivity", Guanhua Chen, Jean-Marc Langlois, Yuejin Guo and William A. Goddard III*, Science 243, 547 (1989). DOI:10.1126/science.243.4890.547-a
2. "Superconducting Properties of Copper Oxide High-Temperature Superconductor", Guanhua Chen, Jean-Marc Langlois, Yuejin Guo and William A. Goddard III*, Proc. Nati. Acad. Sci. USA 86, 3447 (1989). DOI:10.1073/pnas.86.10.3447
1. "The Magnon Pairing Mechanism of Superconductivity in Cuprate Ceramics", Guanhua Chen and William A. Goddard III*, Science 239, 899 (1988). DOI:10.1126/science.239.4842.899
*: corresponding author(s)
Papers in preparation
1. "Bacteria transport in asymmetric channels", Jianzhou Zheng, Guanhua Chen*
2. "A potential drug for influeza A H1N1 and H5N1 viruses", LiHong Hu, Jian Sun, Chi-Ming Che, Guanhua Chen*
*: corresponding author(s)
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