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厦门大学 [48]

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期刊论文 [47]

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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

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	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
	Assessment of mode-mixing and Herzberg-Teller effects on two-photon absorption and resonance hyper-Raman spectra from a time-dependent approach 期刊论文 http://dx.doi.org/10.1063/1.4867273, 2014 Ma, HuiLi; Zhao, Yi; Liang, WanZhen; 赵仪; 梁万珍收藏 \| 浏览/下载：5/0 \| 提交时间：2015/07/22 DENSITY-FUNCTIONAL THEORY FRANCK-CONDON PRINCIPLE FLUORESCENT PROTEINS POLYATOMIC-MOLECULES EXCITATION PROFILES INCLUDING DUSCHINSKY VIBRONIC TRANSITIONS DYNAMICAL SYMMETRY INTENSITY ANALYSIS RESPONSE FUNCTIONS
	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
	A time-dependent density-functional theory and complete active space self-consistent field method study of vibronic absorption and emission spectra of coumarin 期刊论文 http://dx.doi.org/10.1063/1.4885845, 2014 Li, Junfeng; Rinkevicius, Zilvinas; Cao, Zexing; 曹泽星收藏 \| 浏览/下载：3/0 \| 提交时间：2015/07/22 Density functional theory
	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
	First-principles investigation of electronic, mechanical and thermodynamic properties of L12 ordered Co3(M, W) (M = Al, Ge, Ga) phases 期刊论文 http://dx.doi.org/10.1016/j.actamat.2013.05.032, 2013 Xu, W.W.; Han, J.J.; Wang, Y.; Wang, C.P.; Liu, X.J.; Liu, Z.-K; 王翠萍; 刘兴军收藏 \| 浏览/下载：5/0 \| 提交时间：2015/07/22 Aluminum Anisotropy Calculations Gallium Mechanical properties Temperature Thermodynamic properties
	First-principles investigation of electronic, mechanical and thermodynamic properties of L1(2) ordered Co-3(M, W) (M = Al, Ge, Ga) phases 期刊论文 http://dx.doi.org/10.1016/j.actamat.2013.05.032, 2013 Xu, W. W.; Han, J. J.; Wang, Y.; Wang, C. P.; Liu, X. J.; Liu, Z. -K.; 王翠萍; 刘兴军收藏 \| 浏览/下载：3/0 \| 提交时间：2015/07/22 FUNCTIONAL PERTURBATION-THEORY TOTAL-ENERGY CALCULATIONS HIGH-TEMPERATURE ALLOYS WAVE BASIS-SET ELASTIC-CONSTANTS SINGLE-CRYSTAL BASE ALLOYS NI3AL DEFORMATION DEPENDENCE
	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
	Spectral character of intermediate state in solid-state photoarrangement of alpha-santonin 期刊论文 2012 Chen, Xing; Tian, Guangjun; Rinkevicius, Zilvinas; Vahtras, Olav; Cao, Zexing; 曹泽星; Agren, Hans; Luo, Yi 收藏 \| 浏览/下载：4/0 \| 提交时间：2013/01/21 Vibronically resolved spectra Simulation alpha-Santonin Spectral assignment

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