molecular crystals

The previous theoretical works on molecular crystals using ab initio methods ( density functional theory, Hartree-Fock methods) and related semi-empirical methods have been reviewed.

综述了分子晶体从头算（密度范函和Hartree-Fock方法）和相关半经验方法的理论研究工作。

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Molecular theory of liquid crystals

液晶分子理论

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High Pressure Study of Organic Molecular Crystals and Nd: YVO_4 Crystal

有机分子晶体及钕掺杂的钒酸钇晶体的高压研究

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This combination of strong intramolecular covalent bonds with weak intermolecular forces confers on organic molecular crystals unique properties that are often markedly different from those of covalent or ionic crystals.

既在分子内存在强共价键相互作用，又在分子间具有弱相互作用，这使得分子晶体具有明显区别于共价或离子晶体的独特性质。

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The Raman intensity as the order parameter of the phase transition for molecular crystals

拉曼峰强作为分子晶体相变的有序度

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On the other hand, there exists polymorphs in the organic molecular crystals, and thus supply the models to investigate the influences of different interactions on the transport properties. J?

另一方面，由于有机分子晶体中多晶相的存在，其中多种分子间相互作用对传输性质的影响又是不同的。

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Some Intermolecular Interactions of Molecular Crystals

分子晶体中的几种分子间相互作用

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The properties of the molecular and supramolecular crystals are determined, on the one hand, by the chemical structure of the molecules and, on the other, by the three-dimensional arrangement in the crystal lattice.

分子晶体及超分子晶体的宏观性质一方面由分子的结构决定，另一方面也和分子的排列方式有关。

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The results are helpful to the study of transparency window of molecular crystals.

对光学晶体红外透过窗口的研究具有重要意义。

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We further propose a shell-structure model to improve the oriented-gas model for reliably calculating nonlinear optical susceptibility molecular crystals.

研究结果有效地确认了有向气体模型。同时，我们还提出了壳层结构模型（Shell-Structure Model），用以解决有向气体模型中的缺陷，可实现更为有效可靠地计算晶体宏观非线性光学系数。

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Ab Initio Studies of Organic Molecular Crystals: a Literature Review

有机分子晶体的从头算研究

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A Measurement of Photorefractive Index Due to Molecular Reorientation in Liquid Crystals

液晶分子重取向引起光折变的一种测量方法

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Calculations of the electronic density of States and its applications for molecular crystals

分子晶体的电子态密度计算与应用

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Properties of Localized Excitation in Linear Molecular Crystals

在线性型分子晶体中的局域性集体激发特性

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The Effects of Electric and Magnetic Fields on the Molecular Orientation in Liquid Crystals

电场和磁场对液晶分子取向的影响

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Mossbauer effect resulting from supersonic solitons in quasi-one-dimensional organic molecular crystals

在准一维有机分子晶体中由超声孤子引起的Mossbauer效应

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The solid state phase transition in some molecular crystals reversibly absorb large amount of heat.

硫氰化铵分子晶体在固固转变时,能可逆地吸收大量的热.

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Effect of Electric Field on Small Molecular Cholesteric Liquid Crystals with Negative Dielectric Anisotropy

电场对负性介电常数各向异性的小分子胆甾相液晶的作用

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Development of the Preparation of 500 μ m Zeolite Molecular Sieves Single Crystals

500微米沸石分子筛单晶的制备方法

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Symmetry Properties of the Lattice Dynamics of Nonrigid Molecular Crystals

非刚性分子晶格动力学的对称性质

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Pressure is an ideal parameter suited to the study of organic molecular crystals, as small variation of applied forces typically results in large changes in intermolecular separations, which often trigger dramatic reorganizations of crystal packing.

压强是非常适合研究有机分子晶体的参量，这是因为，施加微小的力就可以造成分子间距较大的变化，引发晶体结构的重构。

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The present work provides a useful way to deal with quantum chemistry calculations of the kind of molecular crystals like urea.

提供了一种解决分子晶体量子化学理论计算的新思路。

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The problem of whether the effect between particles is destroyed or not is analyzed in this paper, when ionic crystals, molecular atomic crystals and metallic crystals are melting, boiling or dissolving in water. That is the problem whether the chemistry bond is broken or not.

分析了离子晶体、原子晶体、分子晶体和金属晶体在熔化、沸腾以及溶于水时，微粒的相互作用是否破坏，即化学键是否断裂的问题。

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Organic molecular crystals are soft, highly compressible solids, composed of dispersive molecules hold together by noncovalent interactions such as van der Waals forces, charge transfer and hydrogen bonding.

有机分子晶体是由离散分子通过非共价键合作用力（范德华作用力、电荷转移或者氢键作用力等）集合在一起形成的一类软且易压缩的固体。

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In the synthesis of TB type niobate crystals, doping is one part of the molecular design of crystals.

在TB型铌酸盐晶体的合成中，掺杂实际是晶体分子设计的一部分。

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The molecular orientation in liquid crystals is influenced on the electric or magnetic field because the molecule has dipole moments or magnetic moments, In the paper such effect is given a theoretical discussion.

该文叙述液晶相与它的分子结构，液晶的各向异性，电光效应和液晶应用及电场和磁场对液晶分子取向的影响，并围绕这个问题进行讨论。

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Polaron Solitons Motion in One-dimensional Molecular Crystals

一维分子晶体的极化子-孤立子运动

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The high-pressure behaviors of the molecular crystals under hydrostatic and uniaxial compressions from previous works are also discussed.

也讨论了流体静压力和单轴压力下分子晶体高压行为的研究结果。

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Investigation of regularity of frequency doubling effect in benzene derivative molecular crystals

苯衍生物分子晶体的倍频效应规律的探讨

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Thermal analysis and structure transformation of Mn_ ( 12)-Ac magnetic molecular crystals

Mn（12）-Ac磁性分子团簇单晶的热重-差热分析与结构转变

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