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浏览/检索结果: 共54条，第1-10条 帮助 限定条件 发表日期：2011    专题：厦门大学    第一署名单位    第一作者单位    通讯作者单位     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz 期刊论文 2011 Zhang, Igor Ying; Xu, Xin; 徐昕; Jung, Yousung（Korea Adv Inst Sci & Technol）; Iii, William A. Goddard（Korea Adv Inst Sci & Technol） 收藏  |  浏览/下载：1/0  |  提交时间：2012/02/17 ACM  DHDF  GGA  LDA  MAD   Assessment of Some Density Functional Theory Methods and Force Field Models in Describing Various Interaction Modes of Benzene Dimer 期刊论文 http://dx.doi.org/10.1088/1674-0068/24/06/635-639, 2011 Zhou, Yu-wei; Zhang, Igor Ying; Wu, Jian-ming; Wu, An-an; Xu, Xin; 徐昕 收藏  |  浏览/下载：3/0  |  提交时间：2015/07/22 MOLECULAR-MECHANICS  THERMOCHEMICAL KINETICS  NONBONDED INTERACTIONS  DYNAMICS  CURVES   The structural stability and electronic properties of monolayer BC2N 期刊论文 2011 Gao Tan-Hua; Wu Shun-Qing; Hu Chun-Hua; Zhu Zi-Zhong; 吴顺情 收藏  |  浏览/下载：4/0  |  提交时间：2013/12/12 TOTAL-ENERGY CALCULATIONS  WAVE BASIS-SET  BORON-NITRIDE  GRAPHENE  GRAPHITE  METALS  PHASE   The structural stability and electronic properties of monolayer BC2N 期刊论文 2011 Gao Tan-Hua; Wu Shun-Qing; Hu Chun-Hua; Zhu Zi-Zhong; 朱梓忠 收藏  |  浏览/下载：2/0  |  提交时间：2013/12/12 TOTAL-ENERGY CALCULATIONS  WAVE BASIS-SET  BORON-NITRIDE  GRAPHENE  GRAPHITE  METALS  PHASE   Magnetism of Mg atomic chains on the NaCl(100) surface 期刊论文 http://dx.doi.org/10.1016/j.ssc.2011.09.024, 2011 Li, Ai-Yu; Zheng, Yin; Wu, Shun-Qing; Wen, Yu-Hua; Zhu, Zi-Zhong; 朱梓忠 收藏  |  浏览/下载：2/0  |  提交时间：2013/12/12 TOTAL-ENERGY CALCULATIONS  WAVE BASIS-SET  ELECTRONIC-STRUCTURES  ROOM-TEMPERATURE  METALS  FERROMAGNETISM  NANOWIRES   Steric and Electronic Effects on the Heterolytic H(2)-Splitting by Phosphine-Boranes R(3)B/PR ‘(3) (R = C(6)F(5), Ph; R ‘ = C(6)H(2)Me(3), tBu, Ph, C(6)F(5), Me, H): A Computational Study 期刊论文 http://dx.doi.org/10.1002/qua.22901, 2011 Gao, SL; Wu, W; Mo, YR 收藏  |  浏览/下载：4/0  |  提交时间：2013/12/12 FRUSTRATED LEWIS PAIRS  UNCONVENTIONAL HYDROGEN-BONDS  ENERGY DECOMPOSITION ANALYSIS  FREE CATALYTIC-HYDROGENATION  ACID-BASE COMPLEXES  PROTON-TRANSFER  METAL-FREE  GAS-PHASE  AB-INITIO  HYDRIDE AFFINITIES   Steric and Electronic Effects on the Heterolytic H(2)-Splitting by Phosphine-Boranes R(3)B/PR '(3) (R = C(6)F(5), Ph; R ' = C(6)H(2)Me(3), tBu, Ph, C(6)F(5), Me, H): A Computational Study 期刊论文 2011 Gao, Shulin; Wu, Wei; 吴玮; Mo, Yirong（Western Michigan Univ, Dept Che） 收藏  |  浏览/下载：3/0  |  提交时间：2012/02/19 metal-free hydrogen activation  frustrated Lewis pairs  dihydrogen bonding  phosphine-boranes   Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations 期刊论文 http://dx.doi.org/10.1103/PhysRevB.84.155127, 2011 Li, Yanli; Dabo, Ismaila; 李艳丽 收藏  |  浏览/下载：3/0  |  提交时间：2015/07/22 DENSITY-FUNCTIONAL APPROXIMATIONS  TOTAL-ENERGY CALCULATIONS  LONG-RANGE INTERACTIONS  AB-INITIO  HARTREE-FOCK  BOUNDARY-CONDITIONS  EXACT EXCHANGE  SYSTEMS  CHAINS  POLARIZABILITIES   Theoretical Studies on Thermochemistry for Conversion of 5-Chloromethylfurfural into Valuable Chemicals 期刊论文 2011 Liu, Gang（Chinese Acad Sci, Inst Coal Chem）; Wu, Jianming（Fudan Univ, Shanghai Key Lab Mol Catalysis & Innovat Mat）; Zhang, Igor Ying（Fudan Univ, Shanghai Key Lab Mol Catalysis & Innovat Mat）; Chen, Zhe-Ning; 陈浙宁; Li, Yong-Wang（Chinese Acad Sci, Inst Coal Chem）; Xu, Xin（Fudan Univ, Shanghai Key Lab Mol Catalysis & Innovat Mat） 收藏  |  浏览/下载：5/0  |  提交时间：2012/02/19 Photon-driven charge transfer and Herzberg-Teller vibronic coupling mechanism in surface-enhanced Raman scattering of p-aminothiophenol adsorbed on coinage metal surfaces: A density functional theory study 期刊论文 2011 Zhao, Liu-Bin; Huang, Rong; Huang, Yi-Fan; Wu, De-Yin; 吴德印; Ren, Bin; 任斌; Tian, Zhong-Qun; 田中群 收藏  |  浏览/下载：7/0  |  提交时间：2012/02/23