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研究领域

主要采用多尺度计算机模拟方法如高精度量子化学方法、密度泛函理论、以及蒙特卡洛与分子动力学等方法预测并设计新型材料。目前主要围绕金属有机骨架材料在气体吸附、分离、催化等领域的应用,以及相关的力场开发与应用等方面开展研究。

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De-Li Chen, Lynn Mandeltort, Wissam A. Saidi, John T. Yates, Jr., Milton W. Cole, and J. Karl Johnson, Is there a difference in van der Waals interactions between rare gas atoms adsorbed on metallic and semiconducting single walled carbon nanotubes? Physical Review Letter, 2013, 110, 135503 (citation:3, IF: 7.37). Lynn Mandeltort, De-Li Chen, Wissam A. Saidi, J. Karl Johnson, Milton W. Cole, and John T. Yates, Jr., Experimental and Theoretical Comparison of Gas Desorption Energies on Metallic and Semiconducting Single-Walled Carbon Nanotubes, J. Am. Chem. Soc., 2013, 135, 7768 (citation:4; IF: 10.68). Tao Li, De-Li Chen, Jeanne Sullivan, Mark kozlowski, and J. Karl Johnson, Nathaniel Rosi, Systematic modulation and enhancement of CO2:N2 selectivity and water stability in an isoreticular series of bio-MOF-11 analogues, Chemical Science, 2013, 4, 1746-1755 (citation:1, IF: 7.53). Jeffrey Culp, De-Li Chen, Jinchen Liu, Danielle Chirdon, Kristi Kauffman, Angela Goodman, and J. Karl Johnson, Effect of Spin-Crossover-Induced Pore Contraction on CO2-Host Interactions in the Porous Coordination Polymers Fe(Pyrazine)M(CN)4 (M = Ni, Pt), European Journal of Inorganic Chemistry, 2013, 511 (citation:1, IF: 3.05). Benjamin Bucior, De-Li Chen, Jinchen Liu, and J. Karl Johnson, Porous Carbon Nanotube Membranes for Separation of H2/CH4 and CO2/CH4 Mixtures, Journal of Physical Chemistry C, 2012, 116, 25904 (citation:8, IF: 4.81). De-Li Chen, W. A. Al-Saidi, and J. Karl Johnson, The role of van der Waals interactions in the adsorption of noble gases on metal surfaces, Journal of Physics: Condensed Matter, 2012, 24, 424211(citation:8, IF: 2.55) De-Li Chen, W. A. Al-Saidi, J. Karl Johnson, Noble Gases on Metal Surfaces: New Insights on Adsorption Site Preference, Physical Review B (Rapid Communication), 2011, 84, 241405(citation: 9, IF: 3.69) Matthew B. Miller, De-Li Chen, David R. Luebke, J. Karl Johnson, and Robert M. Enick, Critical assessment of CO2 solubility in volatile solvents at 25°C, Journal of Chemical and Engineering Data, 2011, 56, 1565. (citation: 5, IF: 1.69) De-Li Chen, Abraham C. Stern, Brian Space, and J. Karl Johnson, Atomic Charges Derived from Electrostatic Potentials for Molecular and Periodic Systems, Journal of Physical Chemistry A, 2010, 114, 10225. (citation: 28, IF: 2.95) Yan-Hong Cui, Wei QuanTian, Ji-Kang Feng, De-Li Chen, Structures, stabilities, aromaticity, and electronic properties of C66 ullerene isomers, anions (C662-, C664-, C666-), and metalloullerenes (Sc2@C66), Journal of Nanoparticle Research, 2010, 12, 429. (citation: 4, IF: 3.25) Matthew B. Miller, De-Li Chen, Hong-Bin Xie, David R. Luebke, J. Karl Johnson, and Robert M. Enick, Solubility of CO2 in CO2-philic Oligomers: COSMOtherm Predictions and Experimental Results, Fluid Phase Equilibria, 2009, 287, 26. (citation: 23, IF: 2.13) Wei QuanTian, De-Li Chen, Yan-Hong Cui, and Ji-Kang Feng, Structures, Stabilities, Electronic and Optical properties of Fullerene (C50-C68) and Derivatives, Journal of Computational and Theoretical Nanoscience 2009, 6, 239. (citation: 5, IF: 0.91) Qi Dong, Wei QuanTian, De-Li Chen, and Chia-Chung Sun, The Potential of Transition Metal-Methylidynes as High-Capacity Hydrogen Storage Media, International Journal of Hydrogen Energy, 2009, 34, 5444. (citation: 8, IF: 4.05) De-Li Chen, Wei QuanTian, Ji-Kang Feng, and Chia-Chung Sun, Theoretical Investigation of C56 Fullerene Isomers and Related Compounds, Journal of Chemical Physics 2008, 128, 044318. (citation: 12, IF: 3.33) De-Li Chen, Wei Quan Tian, Ji-Kang Feng, and Chia-Chung Sun, C68 Fullerene Isomers, Anions, and Their Metallofullerenes: Charging for Stabilizing Different Isomers, ChemPhysChem 2008, 9, 454-461. (citation: 15, IF: 3.41) Yan-Hong Cui, Wei QuanTian, Ji-Kang Feng, and De-Li Chen, Stabilities, Electronic and Optical Properties of C64 Fullerene Isomers, Anions (C642−, C644−), Metallofullerene Sc2@C64, and Sc2C2@C64, Journal of Computational Chemistry 2008, 29, 2623. (citation: 3, IF: 4.58) De-Li Chen, Wei Quan Tian, Ji-Kang Feng, and Chia-Chung Sun, Structures, Stabilities, and Electronic and Optical Properties of C52 Fullerene, Ions, and Metallofullerenes, Journal of Chemical Physics 2007, 126, 074313. (citation: 16, IF: 3.33) De-Li Chen, Wei Quan Tian, and Chia-Chung Sun, First-principle Studies of AlPbn and AlPbn+ clusters (n = 1-12): Search for Al-doped Clusters with Large Stabilities, Physical Review A 2007, 75, 013201. (citation: 21, IF: 2.88) De-Li Chen, Wei Quan Tian, Ji-Kang Feng, and Chia-Chung Sun, Structures, Stabilities, and Electronic and Optical Properties of C58 Fullerene Isomers, Ions, and Metallofullerenes, ChemPhysChem 2007, 8, 1029. (citation:28, IF: 3.41) De-Li Chen, Wei QuanTian, Ji-Kang Feng, and Chia-Chung Sun, Search for More Stable C58X18 Isomers: Stabilities and Electronic Properties of Seven-Membered Ring C58X18 Fullerene Derivatives (X = H, F, and Cl), Journal of Physical Chemistry B 2007, 111, 5167. (citation: 22, IF: 3.70)

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