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发表于 2025-3-23 12:20:11
How to Look at Bonds in Extended Solids,discrete entities exist and bind to each other by weak interactions such as van der Waals or hydrogen bonds, or extended solids, consisting of infinite arrays of structural motifs. Many publications have addressed the study of the bonding in extended solids, starting from one-dimensional chains, to
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发表于 2025-3-23 17:17:22
,Diversity and Certainty — Database Research in Crystal Engineering, molecular and crystal structures, and the difficulties in theoretical methods of structure prediction, statistical analysis of existing structural data continues to be one of the most useful entries into crystal synthesis.
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发表于 2025-3-23 20:54:55
The Development and Application of Knowledge-Based Approaches to Molecular Design,ular design methods into both academic and industrial research organisations. Twenty years later, virtually all pharmaceutical and agrochemical research departments have a computational chemistry group, and, increasingly, molecular design has found applications in other areas such as combinatorial c
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发表于 2025-3-23 23:23:32
Organic Materials for Second-Order Nonlinear Optics,or applications in areas such as efficient frequency-conversion and high-speed light modulation. As a special feature their macroscopic properties arise from the properties of the constituent molecules. There are several possibilities to arrange these molecules macroscopically. The most common forms
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发表于 2025-3-24 05:46:58
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发表于 2025-3-24 08:44:26
Theoretical Prediction of Crystal Structures of Rigid Organic Molecules,edict observed crystal structures by energy minimization. In practice, these predictions are difficult. The principal reason is that the portion of the energy hypersurface with downhill access to the global energy minimum is usually small; all other portions of the energy hypersurface lead downhill
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发表于 2025-3-24 14:33:37
Rational Design of Polar Solids,ooptical applications’, especially devices based upon second-order nonlinear optic (NLO), piezoelectric, pyroelectric or ferroelectric activity. It should therefore be unsurprising that the pursuit of new classes of acentric, or polar, solids has been ongoing for many years. Although a crystallograp
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发表于 2025-3-24 18:02:08
Crystal Design,copic properties and microscopic structures. If this mapping is unique, modelling allows the prediction of properties. As a consequence of this attractive aspect, the major benefits of modelling-assisted materials design are:
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发表于 2025-3-24 20:24:38
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发表于 2025-3-24 23:29:21
The Development and Application of Knowledge-Based Approaches to Molecular Design,ular design methods into both academic and industrial research organisations. Twenty years later, virtually all pharmaceutical and agrochemical research departments have a computational chemistry group, and, increasingly, molecular design has found applications in other areas such as combinatorial chemistry, materials, oil and dyestuffs research.