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浏览/检索结果: 共5条，第1-5条 帮助 限定条件 发表日期：2014     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 First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels 期刊论文 JOURNAL OF CHEMICAL PHYSICS, 2014, 卷号: 141, 期号: 24 作者:  Li, Zhendong;  Suo, Bingbing;  Liu, Wenjian 收藏  |  浏览/下载：19/0  |  提交时间：2019/04/09 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：6/0  |  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   First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels 期刊论文 journal of chemical physics, 2014 Li, Zhendong; Liu, Wenjian 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/12 DENSITY-FUNCTIONAL THEORY  TAMM-DANCOFF APPROXIMATION  CONICAL INTERSECTIONS  RESPONSE FUNCTIONS  PERTURBATION-THEORY  ENERGY DERIVATIVES  WAVE-FUNCTIONS  QUASI-ENERGY   First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels 期刊论文 journal of chemical physics, 2014 Li, Zhendong; Suo, Bingbing; Liu, Wenjian 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/11 CORRELATED MOLECULAR CALCULATIONS  DENSITY-FUNCTIONAL THEORY  GAUSSIAN-BASIS SETS  ENERGY DERIVATIVES  RESPONSE FUNCTIONS  WAVE-FUNCTIONS  PROGRAM PACKAGE  QUASI-ENERGY  BDF   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