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厦门大学 [97]

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期刊论文 [95]

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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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	On the Nature of Blueshifting Hydrogen Bonds 期刊论文 http://dx.doi.org/10.1002/chem.201402189, 2014 Mo, Yirong; Wang, Changwei; Guan, Liangyu; Braida, Benoit; Hiberty, Philippe C.; Wu, Wei; 莫亦荣; 吴玮收藏 \| 浏览/下载：121/0 \| 提交时间：2015/07/22 CENTER-DOT-O ENERGY DECOMPOSITION ANALYSIS LOCALIZED MOLECULAR-ORBITALS GROUP-FUNCTION APPROXIMATION DENSITY-FUNCTIONAL THEORY UNUSUAL INTENSITY CHANGES INTERMOLECULAR INTERACTIONS VIBRATIONAL SPECTROSCOPY CHARGE-TRANSFER POLYATOMIC SYSTEMS
	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
	受限于单壁碳纳米管中水分子结构、能量以及振动频率的密度泛函研究期刊论文 2014 王新华; 冯莉; 曹泽星收藏 \| 浏览/下载：4/0 \| 提交时间：2016/05/17 密度泛函理论单壁碳纳米管水分子团簇红移氢键 AIM理论 density functional theory single-walled carbon nanotubes water clusters red-shifted hydrogen bond AIM theory
	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
	Perturbative Treatment of Anharmonic Vibrational Effects on Bond Distances: An Extended Langevin Dynamics Method 期刊论文 http://dx.doi.org/10.1002/jcc.23516, 2014 Shen, Tonghao; Su, Neil Qiang; Wu, Anan; Xu, Xin; 吴安安; 徐昕收藏 \| 浏览/下载：4/0 \| 提交时间：2015/07/22 SELF-CONSISTENT-FIELD CLASSICAL TRAJECTORY SIMULATIONS DENSITY-FUNCTIONAL THEORY ZERO-POINT ENERGY MOLECULAR EQUILIBRIUM STRUCTURES MAGNETIC SHIELDING CONSTANTS COUPLED-CLUSTER THEORY PATH CENTROID DENSITY MP2 GRADIENT-METHOD AB-INITIO
	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
	Binding interaction and raman spectra of p-π conjugated molecules containing CH2/NH2 groups adsorbed on silver surfaces: A DFT study of wagging modes 期刊论文 http://dx.doi.org/10.1021/jp4042777, 2013 Tao, Sha; Yu, Li-Juan; Pang, Ran; Huang, Yi-Fan; Wu, De-Yin; Tian, Zhong-Qun; 吴德印; 田中群收藏 \| 浏览/下载：2/0 \| 提交时间：2015/07/22 Binding energy Electronic structure Frequency shift keying Molecular orbitals Molecules Polarization Tensors
	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
	Thermodynamic, structural and elastic properties of Co3X (X = Ti, Ta, W, V, Al) compounds from first-principles calculations 期刊论文 http://dx.doi.org/10.1016/j.intermet.2012.08.022, 2013 Xu, W. W.; Han, J. J.; Wang, Z. W.; Wang, C. P.; Wen, Y. H.; Liua, X. J.; Zhu, Z. Z.; 王翠萍收藏 \| 浏览/下载：1/0 \| 提交时间：2013/12/12

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