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浏览/检索结果: 共5条，第1-5条 帮助 限定条件 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 Molecular properties of excited electronic state: Formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics 期刊论文 http://dx.doi.org/10.1063/1.4863563, 2014 Zeng, Qiao; Liu, Jie; Liang, WanZhen; 刘婕; 梁万珍 收藏  |  浏览/下载：5/0  |  提交时间：2015/07/22 ORBITAL GHO METHOD  INTERMOLECULAR POTENTIAL FUNCTION  TAMM-DANCOFF APPROXIMATION  RED FLUORESCENT PROTEINS  CONSISTENT-FIELD METHOD  DIELS-ALDER REACTIONS  GAUSSIAN-TYPE BASIS  LARGE STOKES SHIFT  QM/MM SIMULATIONS  GEOMETRY OPTIMIZATIONS   Analytical derivative techniques for TDDFT excited-state properties: Theory and application 期刊论文 http://dx.doi.org/10.1007/s11426-013-5006-6, 2014 Chen DanPing; Liu Jie; Ma HuiLi; Zeng Qiao; Liang WanZhen; 刘婕; 梁万珍 收藏  |  浏览/下载：4/0  |  提交时间：2015/07/22 DENSITY-FUNCTIONAL THEORY  TAMM-DANCOFF APPROXIMATION  POTENTIAL-ENERGY SURFACES  TIME-DEPENDENT APPROACH  COUPLED-CLUSTER METHOD  MANY-BODY METHODS  2ND DERIVATIVES  GEOMETRY OPTIMIZATIONS  QUANTUM-CHEMISTRY  LARGE MOLECULES   Unique Metal Di-Porphyrin Dyes with Excellent Photoelectronic Properties for Solar Cells: Insight from Density Functional Calculations 期刊论文 http://dx.doi.org/10.6023/A13080914, 2013 Zhu Chun; Cao Zexing; 朱春辉; 曹泽星 收藏  |  浏览/下载：2/0  |  提交时间：2015/07/22 PHOTOINDUCED ELECTRON-TRANSFER  AUGMENTED-WAVE METHOD  SENSITIZED TIO2  ORGANIC-DYES  TRIPHENYLAMINE DYES  QUANTUM DYNAMICS  NANOTUBE ARRAYS  TITANIUM-OXIDE  LOW-COST  EFFICIENCY   XO: An extended ONIOM method for accurate and efficient modeling of large systems 期刊论文 http://dx.doi.org/10.1002/jcc.23051, 2012 Guo, Wenping; Wu, Anan; Zhang, Igor Ying; Xu, Xin; 吴安安; 徐昕 收藏  |  浏览/下载：5/0  |  提交时间：2015/07/22 DENSITY-FUNCTIONAL THEORY  MOLECULAR-ORBITAL METHOD  FRAGMENT-BASED APPROACH  VIBRATIONAL-SPECTRA  GEOMETRY OPTIMIZATIONS  COMPUTATIONAL METHOD  QM/MM SIMULATIONS  ELECTRON-DENSITY  ENERGY METHOD  CHEMISTRY   DCMB that Combines Divide-and-Conquer and Mixed-Basis Set Methods for Accurate Geometry Optimizations, Total Energies, and Vibrational Frequencies of Large Molecules 期刊论文 2012 Wu, Anan; Xu, Xin; 徐昕 收藏  |  浏览/下载：7/0  |  提交时间：2013/03/22 divide-and-conquer  mixed-basis set  dual-basis set  linear scaling  parallel computation