Full publication list

    (in reverse order)

212. "Intense Circular Dichroism and Spin Selectivity in AgBiS2 Nanocrystals by Chiral Ligand Exchange", P. Ding, D. Chen, M. Tamtaji, S. Hu, M. Qammar, P. K. Ko, A. A. Sergeev, B. Zou, B. Tang, K. S. Wong, L. Guo, G.H. Chen, A. L. Rogach, J. E. Halpert, Adv. Mater. 2024 (PDF)

211. "DFT screening of dual-atom catalysts on carbon nanotubes for enhanced oxygen reduction reaction and oxygen evolution reaction: comparing dissociative and associative mechanisms", X. Zhou, M. Tamtaji, W. Zhou, W. A. Goddard III, G.H. Chen, J. Mater. Chem. A 2024, 12, 28381 (PDF)

210. "High-throughput Screening of Axially Bonded Dual Atom Catalysts for Enhanced Electrocatalytic Reactions: The Effect of van der Waals Interaction", M. Tamtaji, W. A. Goddard III, Z. Hu, G.H. Chen, J. Mater. Sci. Technol. 2025, 218, 126 (PDF)

209. "Molecular Engineering of Renewable Cellulose Biopolymers for Solid-State Battery Electrolytes", J. Li, Z. Hu, S. Zhang, H. Zhang, S.-J. Guo, G. Zhong, Y. Qiao, Z. Peng, Y. Li, S. Chen, G.H. Chen, A.-M. Cao, Nat. Sustain. 2024 (PDF)

208. "Reaction Mechanism of Rapid CO Electroreduction to Propylene and Cyclopropane (C3+) over Triple Atom Catalysts", M. Tamtaji, S. Kwon, C. B. Musgrave III, W. A. Goddard III, G.H. Chen, ACS Appl. Mater. Interfaces 2024, 16, 50567 (PDF)

207. "High-Throughput Screening of Dual Atom Catalysts for the Oxygen Reduction and Oxygen Evolution Reactions for Rechargeable Zinc-air Batteries", M. Tamtaji, M. G. Kim, Z. Li, S. Cai, J. Wang, P. R. Galligan, F.-F. Hung, H. Guo, S. Chen, Z. Luo, W. Wu, W. A. Goddard III, G.H. Chen, Nano Energy 2024, 126, 109634 (PDF)

206. "A High-entropy Single Atom Catalyst towards Oxygen Reduction Reaction in Acidic and Alkaline Conditions", M. Tamtaji, M. G. Kim, J. Wang, P. R. Galligan, H. Zhu, F.-F. Hung, Z. Xu, Y. Zhu, Z. Luo, W. A. Goddard III, G.H. Chen, Adv. Sci. 2024, 11, 2309883 (PDF)

205. "Numerical heat generation analysis of the tabbed and novel tabless designs of cylindrical-type lithium-ion batteries", C. Eze, J. Zhao, D. Chung, M. F. Bonab, A. Chuang, A. F. Burke, G.H. Chen, Applied Thermal Engineering 2024, 246, 122879 (PDF)

204. "Mitochondria-Associated Transcriptome Profiling via Localizable Aggregation-Induced Emission Photosensitizers in Live Cells", J. Liang, J. Han, Y. Zhuang, G.H. Chen, Y. Li, ACS Chem. Biol. 2024, 19, 419 (PDF)

203. "Li4Ti5O12 Nanoshell on TiO2 Nanofibers as a Durable Anode for Li-Ion Battery Energy Storage", C.-K. Ho, C.-Y. V. Li, C. Liao, Y.-Y. Tay, K.-M. Leung, C.-K. Jenkin Tsui, G.H. Chen, K.-Y. Chan, ACS Appl. Energy Mater. 2023, 6, 11433 (PDF)

202. "Reaction mechanism and kinetics of oxygen reduction reaction on the iron–nickel dual atom catalyst", M. Tamtaji, Y. Li, Y. Cai, H. Liu, W. A. Goddard III, G.H. Chen, J. Mater. Chem. A 2023, 11, 25410 (PDF)

201. "Predictions of Photophysical Properties of Phosphorescent Platinum(II) Complexes Based on Ensemble Machine Learning Approach", S. Wang, C.Y. Yam, S.G. Chen, L.H. Hu, L.P. Li, F.F. Hung, J.Q. Fan, C.M. Che, G.H. Chen, J. Comput. Chem. 2024, 45, 321 (PDF)

200. "Construct Exchange-Correlation Functional via Machine Learning", J. Wu, S.-M. Pun, X. Zheng, G.H. Chen, J. Chem. Phys. 2023, 159, 090901 (PDF)

199. "Machine learning meets quantum mechanics in catalysis", J. P. Lewis, P. Ren, X. Wen, Y. Li, G.H. Chen, Front. Quantum. Sci. Technol. 2023, 2, 1232903 (PDF)

198. "A Surrogate Machine Learning Model for the Design of Single Atom Catalyst on Carbon and Porphyrin Supports towards Electrochemistry", M. Tamtaji, S.G. Chen, Z. Hu, W. A. Goddard III, G.H. Chen, J. Phys. Chem. C 2023, 127, 9992-10000 (PDF)

197. "A semilocal machine-learning correction to density functional approximations", J.C. Wang, Y. Wang, R.X. Xu, G.H. Chen, X. Zheng, J. Chem. Phys. 2023, 158, 154107 (PDF)

196. "Surface Lattice Modulation through Chemical Delithiation toward a Stable Nickel-Rich Layered Oxide Cathode", S.Q. Lu, Q. Zhang, F. Meng, Y.N. Liu, J. Mao, S. Guo, M.Y. Qi, Y.S. Xu, Y. Qiao, S.D. Zhang, K. Jiang, L. Gu, Y. Xia, S. Chen, G.H. Chen, A.M. Cao, L.J. Wan, J. Am. Chem. Soc. 2023, 145, 13, 7397–7407 (PDF)

195. "Self-Consistent-Charge Density-Functional Tight-Binding Parameters for Modeling an All-Solid-State Lithium Battery", R. Gao, Z. Hu, J. Mao, S.G. Chen, C.Y. Yam, G.H. Chen, J. Chem. Theory Comput. 2023, 19, 1381 (PDF)

194. "Chapter 23 - Redesigning density functional theory with machine learning", J. Wu, G.H. Chen, J. Wang, X. Zheng, Quantum Chemistry in the Age of Machine Learning, 2023, 531-558 (PDF)

193. "Lithium Batteries and the Solid Electrolyte Interphase (SEI) – Progress and Outlook", H. Adenusi, G.A. Chass, S. Passerini, K.V. Tian, G.H. Chen, Adv. Energy Mater. 2023, 2203307 (PDF)

192. "Doped superior garnet electrolyte toward all-solid-state Li metal batteries", G. Xing, H. Zhu, A. Zhuang, F. Meng, R. Jiang, S.G. Chen, G.H. Chen, Y. Tang, Phys. Open 2022, 13, 100119 (PDF)

191. "ZnS-nanoparticles-coated carbon cloth as an efficient interlayer for high-performance Li-S batteries", R. Liu, W. Tao, Y.X. Du, C.X. Wu, H. Ye, M. Fan, S.G. Chen, G.H. Chen, J. Mao, S. Xin, F.F. Cao, ACS Appl. Energy Mater. 2022, 5, 12401 (PDF)

190. "Predicting Experimental Heats of Formation via Deep Learning with Limited Experimental Data", G.Y. Yang, W.Y. Chiu, J. Wu, Y. Zhou, S.G. Chen, W.J. Zhou, J. Fan, and G.H. Chen, J. Phys. Chem. A 2022, 126(36), 6295-6300 (PDF)

189. "Improving Density Functional Prediction of Molecular Thermochemical Properties with a Machine-Learning-Corrected Generalized Gradient Approximation", J. Wang, D.D. Zhang, R.X. Xu, C.Y. Yam, G.H. Chen, X. Zheng, J. Phys. Chem. A 2022, 126(6), 970-978 (PDF)

188. "Quantum Mechanical Simulation of Electron Dynamics on Surfaces of Materials", L. Cui, R. Wang, C.Y. Yam, G.H. Chen and X. Zheng, S. Shankar et al. (eds.), Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile, Springer Series in Materials Science 2021, 284, 115-136 (PDF)

187. "Machine Learning Corrections for DFT Noncovalent Interactions", W. Li, J. Liu, L. Li, L. Hu, Z.-M. Su, and G.H. Chen, S. Shankar et al. (eds.), Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile, Springer Series in Materials Science 2021, 284, 183-212 (PDF)

186. "Time-dependent simulation of photocurrent-detected two-dimensional spectroscopy of open systems", Q. Chen, Y.H. Kwok, W.J. Zhou, G.H. Chen, S. Mukamel, J. Chem. Phys. 2021, 155, 194113 (PDF)

185. "Carrier-envelope-phase modulated currents in scanning tunneling microscopy", Z. Hu, Y.H. Kwok, G.H. Chen, S. Mukamel, Nano Lett. 2021, 21, 6569 (PDF)

184. "DeepNCI: DFT Noncovalent Interaction Correction with Transferable Multimodal Three-Dimensional Convolutional Neural Networks", W. Li, D. Wang, Z. Yang, H. Zhang, L.H. Hu, G.H. Chen, J. Chem. Inf. Model. 2022, 62, 5090 (PDF)

183. "An atomic perspective on improving daptomycin's activity", P. Blasco, C. Zhang, H.Y. Chow, G.H. Chen, Y. Wu, X. Li, Biochim. Biophys. Acta. Gen. Subj. 2021, 1865, 129918 (PDF)

182. "Revealing generation, migration and dissociation of electron−hole pairs and current emergence in an organic photovoltaic cell", Z. Xu, Y. Zhou, C.Y. Yam, T. Frauenheim, C. Lienau, G.H. Chen, Sci. Adv. 2021, 7, eabf7672

181. "Vibration-mediated resonant charge separation across the donor−acceptor interface in an organic photovoltaic device", Z. Hu, Z. Xu, G.H. Chen, J. Chem. Phys. 2021, 154, 154703 (PDF)

180. "Coherent Real-Space Charge Transport Across a Donor−Acceptor Interface Mediated by Vibronic Couplings" Z. Xu, Y. Zhou, L. Groß, A. De Sio, C.Y. Yam, C. Lienau, T. Frauenheim, G.H. Chen, Nano Lett. 2019, 19, 8630-8637.

179. "Toward the Exact Exchange−Correlation Potential: A Three-Dimensional Convolutional Neural Network Construct", Y. Zhou, J. Wu, S.G. Chen, G.H. Chen, J. Phys. Chem. Lett. 2019, 10, 7264-7269. (PDF)

178. "STM Imaging of Electron Migration in Real Space and Time: A Simulation Study", Y.H. Kwok, G.H. Chen, S. Mukamel, Nano Lett. 2019, 19, 7006-7012. (PDF)

177. "Efficient Corrections for DFT Noncovalent Interactions Based on Ensemble Learning Models", W.Z. Li, W. Miao, J.X. Cui, C. Fang, S.T. Su, H.Z. Li. L.H. Hu, Y.H. Lu, G.H. Chen, J. Chem. Inf. Model. 2019, 59, 1849-1857.

176. "Fundamental Limit to Scaling Si Field-Effect Transistors Due to Source-to-Drain Direct Tunneling", S. Markov, Y.H. Kwok, J. Li, W.J. Zhou, Y. Zhou, G.H. Chen, IEEE Trans. Electron Devices 2019, 66, 1167-1173.

175. "First principles investigation of the surface stability and equilibrium morphology of MoO₃", S.P. Sun, J.L. Zhu, S. Gu, X.P. Li, W.N. Lei, Y. Jiang, D.Q. Yi, G.H. Chen, Appl. Surf. Sci. 2019, 467, 753-759.

174. "Stark control of electrons along nanojunctions", L. Chen, Y. Zhang, G.H. Chen, I. Franco, Nat. Commun. 2018, 9, 2070.

173. "Size-independent neural networks based first-principles method for accurate prediction of heat of formation of fuels", G.Y. Yang, J. Wu, S.G. Chen, W.J. Zhou, J. Sun, G.H. Chen, J. Chem. Phys. 2018, 148, 241738.

172. "Designing Principles of Molecular Quantum Interference Effect Transistors", S.G. Chen, G.H. Chen, M.A. Ratner, J. Phys. Chem. Lett. 2018, 9, 2843-2847.

171. "Computing the full spectrum of large sparse palindromic quadratic eigenvalue problems arising from surface Green's function calculations", T.-M. Huang, W.-W. Lin, H. Tian, G.H. Chen, J. Comput. Phys. 2018, 356, 340-355.

170. "First principles investigation of the electronic properties of graphitic carbon nitride with different building block and sheet staggered arrangement", S.P. Sun, S. Gu, J.H.Sun, F.F.Xia, G.H.Chen, J. Alloys Compd. 2018, 735, 131-139.

169. "Time-Dependent Density Functional Theory for Open Systems and Its Applications", S.G. Chen, Y.H. Kwok, G.H. Chen, Acc. Chem. Res. 2018, 51, 385−393.

168. "Improving the Performance of Long-Range-Corrected Exchange-Correlation Functional with an Embedded Neural Network", Q. Liu, J.C. Wang, P.L. Du, L.H. Hu, X. Zheng, G.H. Chen, J. Phys. Chem. A 2017, 121, 7273-7281.

167. "Can Molecular Quantum Interference Effect Transistors Survive Vibration?", S.G. Chen, W.J. Zhou, Q. Zhang, Y.H. Kwok, G.H. Chen, and M. A. Ratner, J. Phys. Chem. Lett. 2017, 8, 5166−5170.

166. "Enhanced Photovoltaic Properties Induced by Ferroelectric Domain Structures in Organometallic Halide Perovskites", F.Z. Bi, S. Markov, R.L. Wang, Y.H. Kwok, W.J. Zhou, L.M. Liu, X. Zheng, G.H. Chen, C.Y. Yam, J. Phys. Chem. C 2017, 121, 11151−11158 .

165. "Structure descriptor for surface passivation in the simulation of atomistic models", L. Cao, S.K. Koo, J. Sun, G.H. Chen, W.P. Wang, Sci China Inf Sci, 2017, 60(3).

164. "Quantum mechanical modeling the emission pattern and polarization of nanoscale light emitting diodes", R.L. Wang, Y. Zhang, F.Z. Bi, T. Frauenheim, G.H. Chen, C.Y. Yam, Nanoscale, 2016, 8, 13168–13173 .

163. "Quantum Mechanical Modeling of Electron-Photon Interactions in Nanoscale Devices.", R. L. Wang, Y. Zhang, G.H. Chen, C. Y. Yam, Progress In Electromagnetics Research 154 (2015): 163-170.

162. "Permittivity of Oxidized Ultra-Thin Silicon Films From Atomistic Simulations.", S. Markov, G. Penazzi, Y.H. Kwok, A. Pecchia, B. Aradi, T. Frauenheim, G.H. Chen, IEEE Electron Device Lett. 2015, 36 (10), 1076-1078.

161. "Multiscale Modeling of Plasmon-Enhanced Power Conversion Efficiency in Nanostructured Solar Cells", L.Y. Meng, C. Y. Yam, Y. Zhang, R.L. Wang, G.H. Chen, J. Phys. Chem. Lett. 6 (2015) : 4410-4416 . DOI:10.1021/acs.jpclett.5b01913

160. "A variational approach for dissipative quantum transport in a wide parameter space", Y. Zhang, C.Y. Yam, Y.H. Kwok, G.H. Chen, J. Chem. Phys. 143, 104112 (2015). DOI:10.1063/1.4930847

159. "MAGEA10 gene expression in non-small cell lung cancer and A549 cells, and the affinity of epitopes with the complex of HLA-A*0201 alleles", L.K. Wang, Y.F. Xu, C. Luo, J. Sun, J.L. Zhang, M.-W. Lee, A.P. Bai, G.H. Chen, C. M. Frenz, Z.G. Li, W.L. Huang, Cell. Immunol. 297, 10 (2015). DOI:10.1016/j.cellimm.2015.05.004

158. "Dissipative time-dependent quantum transport theory: Quantum interference and phonon induced decoherence dynamics", Y. Zhang, C. Y. Yam, G.H. Chen, J. Chem. Phys. 142, 164101 (2015). DOI:10.1063/1.4918771

157. "Time-dependent density functional theory for open systems with a positivity-preserving decomposition scheme for environment spectral functions", R.L. Wang, X. Zheng, Y. H. Kwok, H. Xie, G.H. Chen, C. Y. Yam, J. Chem. Phys. 142, 144112 (2015). DOI:10.1063/1.4917172

156. "What are Memristor, Memcapacitor, and Meminductor?", Z.Y. Yin, H. Tian, G.H. Chen, L. O. Chua, IEEE Trans. Circ. Syst. II, 62, 402 (2015). DOI:10.1109/TCSII.2014.2387653

155. "Atomic Level Modeling of Extremely Thin Silicon-on-Insulator MOSFETs Including the Silicon Dioxide: Electronic Structure", S. Markov, B. Aradi, C. Y. Yam, H. Xie, T. Frauenheim, G.H. Chen, IEEE Trans. Elec. Dev., 62, 696 (2015). DOI:10.1109/TED.2014.2387288

154. "An approximate framework for quantum transport calculation with model order reduction", Q. Chen, J. Li, C. Y. Yam, Y. Zhang, N. Wong, G.H. Chen, J. Comp. Phys., 286, 49-61 (2015). DOI:10.1016/j.jcp.2015.01.032

153. "A multiscale quantum mechanics/electromagnetics method for device simulations", C. Y. Yam, L.Y. Meng, Y. Zhang, G.H. Chen, Chem. Soc. Rev. 44, 1763 (2015). DOI:10.1039/c4cs00348a

152. "Complex absorbing potential based Lorentzian fitting scheme and time dependent quantum transport", H. Xie, Y. H. Kwok, F. Jiang, X. Zheng, G.H. Chen, J. Chem. Phys., 141, 164122 (2014). DOI:10.1063/1.4898729

151. "Towards Atomic Level Simulation of Electron Devices Including the Semiconductor-Oxide Interface", S. Markov, B. Aradi, G. Penazzi, C. Y. Yam, T. Frauenheim, G.H. Chen, IEEE International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), P. 65-68 (2014). DOI:10.1109/SISPAD.2014.6931564

150. "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, 118, 9120-9131 (2014). Supporting Info DOI:10.1021/jp502096y

149. "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

148. "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

147. "Model Order Reduction for Quantum Transport Simulation of Band-To-Band Tunneling Devices", J. Z. Huang, L.N. Zhang, W. C. Chew, C. Y. Yam, L.J. Jiang G.H. Chen, M. Chan, IEEE Trans. Elec. Dev. 61, 561 (2014). DOI:10.1109/TED.2013.2295983

146. "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

145. "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

144. "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

143. "Linear-scaling computation of excited states in time-domain", C. Y. Yam, G.H. Chen, Sci. China Chem., 57, 70-77, (2013). DOI:10.1007/s11426-013-5007-5

142. "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

141. "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

140. "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

139. "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

138. "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

137. "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

136. "A multi-scale framework for nano-electronic devices modeling with application to the junctionless transistor", J. Peng, Q. Chen, N. Wong, L.Y. Meng, C. Y. Yam, G.H. Chen, IEEE International Conference of Electron Devices and Solid-State Circuits (EDSSC), P.1-2 (2013). DOI:10.1109/EDSSC.2013.6628145

135. "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

134. "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

133. "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

132. "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

131. "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

130. "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

129. "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

128. "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

127. "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

126. "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

125. "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

124. "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

123. "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

122. "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

121. "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

120. "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

119. "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

118. "Existence of time-dependent density-functional theory for open electronic systems: Time-dependent holographic electron density theorem", X. Zheng, C. Y. Yam, F. Wang, G. H. Chen, Phys. Chem. Chem. Phys. 13, 14358-14364 (2011). DOI:10.1039/c1cp20777f

117. "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

116. "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

115. "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

114. "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

113. "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

112. "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

111. "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

110. "An O(N) Time‐Domain Method for Time‐Dependent Density Functional Theory", C.Y. Yam, F. Wang, G.H. Chen, AIP Conf. Proc. 1148, 662 (2009). DOI:10.1063/1.3225398

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).

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) incorporating 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 vs 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 Electronic Density Matrices, Effective Hamiltonians, and Nonlinear Susceptibilities of Conjugated Polyenes", Guanhua Chen and Shaul Mukamel*, J. Chem. Phys. 103, 9355 (1995). DOI:10.1063/1.469995

17. "Dominant Electronic Oscillators in the Optical Nonlinearities 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, 143 (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. "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:10.1021/ja00102a037

10. "Valence-Bond Charge-Transfer Solvation Model for 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 (Hyperpolarizabilities and Saturation Length) 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 the 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)

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