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浏览/检索结果: 共9条，第1-9条 帮助 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：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   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   Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model 期刊论文 http://dx.doi.org/10.1063/1.4773397, 2013 Liu, Jie; Liang, WanZhen; 刘婕; 梁万珍 收藏  |  浏览/下载：5/0  |  提交时间：2015/07/22 TAMM-DANCOFF APPROXIMATION  GREEN FLUORESCENT PROTEIN  ANISOTROPIC DIELECTRICS  SOLVATION MODELS  INFRARED-SPECTRA  SOLVENT  IMPLEMENTATION  EQUATIONS  FLUORENONE  GRADIENTS   Theoretical Insights into Intermolecular Hydrogen-Bonding Strengthening in Fluorenone-Methanol Complexes Induced by Electronic Excitation and Bulk Solvent Effect 期刊论文 http://dx.doi.org/10.1063/1674-0068/26/06/617-626, 2013 Sun, Chao; Liu, Jie; Liang, Wan-zhen; Zhao, Yi; 刘婕; 梁万珍; 赵仪 收藏  |  浏览/下载：5/0  |  提交时间：2015/07/22 DENSITY-FUNCTIONAL THEORY  INTRAMOLECULAR CHARGE-TRANSFER  TAMM-DANCOFF APPROXIMATION  EXCITED-STATE PROPERTIES  INFRARED-SPECTRA  DYNAMICS  MODEL  ENERGIES  4-DIMETHYLAMINOBENZONITRILE  FLUORESCENCE   Time-Dependent Approach to Resonance Raman Spectra Including Duschinsky Rotation and Herzberg-Teller Effects: Formalism and Its Realistic Applications 期刊论文 http://dx.doi.org/10.1021/ct300640c, 2012 Ma, Huili; Liu, Jie; Liang, WanZhen; 梁万珍 收藏  |  浏览/下载：4/0  |  提交时间：2015/07/22 DENSITY-FUNCTIONAL THEORY  TAMM-DANCOFF APPROXIMATION  FRANCK-CONDON PRINCIPLE  POLYATOMIC-MOLECULES  VIBRONIC TRANSITIONS  DYNAMICAL SYMMETRY  SCATTERING  ABSORPTION  SPECTROSCOPY  INTENSITIES   Theoretical and numerical assessments of spin-flip time-dependent density functional theory 期刊论文 journal of chemical physics, 2012 Li, Zhendong; Liu, Wenjian 收藏  |  浏览/下载：5/0  |  提交时间：2015/11/12 COUPLED-CLUSTER METHODS  INCLUDING TRIPLE EXCITATIONS  TAMM-DANCOFF APPROXIMATION  GAUSSIAN BASIS FUNCTIONS  SELF-CONSISTENT-FIELD  ATOMIC BASIS SETS  FIRST-ROW ATOMS  EXCITED-STATES  MOLECULAR CALCULATIONS  BOND-BREAKING   Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application 期刊论文 journal of chemical physics, 2011 Li, Zhendong; Liu, Wenjian; Zhang, Yong; Suo, Bingbing 收藏  |  浏览/下载：2/0  |  提交时间：2015/11/11 EXCHANGE-CORRELATION POTENTIALS  HYDROCARBON RADICAL CATIONS  TAMM-DANCOFF APPROXIMATION  QUASI-RELATIVISTIC THEORY  THEORY LINEAR-RESPONSE  EXCITATION-ENERGIES  MOLECULAR CALCULATIONS  COUPLING-CONSTANTS  PROGRAM PACKAGE  STATES   Improving the TDDFT calculation of low-lying excited states for polycyclic aromatic hydrocarbons using the Tamm-Dancoff approximation 期刊论文 2010, 2010 Wang, Yi-Lei; Wu, Guo-Shi 收藏  |  浏览/下载：2/0