Crystallization Behavior and Crystallographic Properties of dl-Arabinose and dl-Xylose Diastereomer Sugars [0.03%]
D-阿拉伯糖和D-木糖对映体糖的结晶行为及晶体学性质研究
Bradley Tyson,Christopher M Pask,Neil George et al.
Bradley Tyson et al.
Natural sugar molecules such as xylose and arabinose exhibit sweetness profiles similar to sucrose, which makes them a valuable alternative in low-calorie foods as well as excipients or cocrystallization agents in pharmaceutical formulation...
Hannah McTague,Åke C Rasmuson
Hannah McTague
The nucleation behavior of the theophylline-salicylic acid 1:1 (THP:SA) cocrystal in chloroform has been investigated and compared with the corresponding behavior of the pure compounds. Induction times have been determined at different supe...
Extended Lifetime of Molecules Adsorbed onto Excipients Drives Nucleation in Heterogeneous Crystallization [0.03%]
吸附于赋形剂上的分子的寿命延长驱动异质结晶中的成核作用
Pierre-Andre Cazade,Vivek Verma,Benjamin K Hodnett et al.
Pierre-Andre Cazade et al.
Monte Carlo (MC) and molecular dynamics (MD) computer simulations were used to investigate the role of adsorption during seeded and heterogeneous crystallization. The simulations characterized the range of adsorption energies and configurat...
Mean-Field Effects on the Phosphorescence of Dinuclear Re(I) Complex Polymorphs [0.03%]
均场效应的二核铼(I)配合物多形态磷光性质研究
Brunella Bardi,Anna Painelli,Monica Panigati et al.
Brunella Bardi et al.
A computational study rationalizes the different phosphorescence colors of two highly emitting crystal polymorphs of a dinuclear Re(I) complex, [Re2(μ-Cl)2(CO)6(μ-4,5-(Me3Si)2pyridazine)]. The electrostatic interactions between the charge...
Accounting for the Presence of Molecular Clusters in Modeling and Interpreting Nucleation and Growth [0.03%]
考虑分子聚集体存在的情景以进行成核和生长的模拟与分析
Byeongho Ahn,Luca Bosetti,Marco Mazzotti
Byeongho Ahn
The effect of molecular cluster formation on the estimation of kinetic parameters for primary nucleation and growth in different systems has been studied using computationally generated data and three sets of experimental data in the litera...
Rafael Barbas,Mercè Font-Bardia,Antonio Frontera et al.
Rafael Barbas et al.
The crystal structures of two new polymorphs of the 1/1 pterostilbene/picolinic acid cocrystal have been analyzed by single-crystal X-ray diffraction and studied by means of DFT calculations and a set of computational tools (QTAIM, NCIplot,...
Solid-State Structural Properties of Alloxazine Determined from Powder XRD Data in Conjunction with DFT-D Calculations and Solid-State NMR Spectroscopy: Unraveling the Tautomeric Identity and Pathways for Tautomeric Interconversion [0.03%]
基于X射线粉末衍射数据、DFT-D计算及固态核磁共振谱的光化鲁米那单水合物固体结构性质研究：揭露tautomer身份和tautomer相互转换路径
Christopher J H Smalley,Andrew J Logsdail,Colan E Hughes et al.
Christopher J H Smalley et al.
We report the solid-state structural properties of alloxazine, a tricyclic ring system found in many biologically important molecules, with structure determination carried out directly from powder X-ray diffraction (XRD) data. As the crysta...
Byeongho Ahn,Luca Bosetti,Marco Mazzotti
Byeongho Ahn
This work presents a mathematical model that describes growth, homogeneous nucleation, and secondary nucleation that is caused by interparticle interactions between seed crystals and molecular clusters in suspension. The model is developed ...
Pressure Dependence of the Crystallization Rate for the S-Enantiomer and a Racemic Mixture of Ibuprofen [0.03%]
布洛芬S-对映体及其外消旋混合物的结晶速率随压力的变化关系研究
Kajetan Koperwas,Wenkang Tu,Frédéric Affouard et al.
Kajetan Koperwas et al.
This paper examines the pressure effect on the crystallization rate of the pharmaceutically active enantiomerically pure S-enantiomer and the racemic mixture of the well-known drug ibuprofen. Performed experimental studies revealed that at ...
Luka Fotović,Nikola Bedeković,Vladimir Stilinović
Luka Fotović
We have performed a database survey and a structural and computational study of the potential and the limitations of halogenopyridinium cations as halogen bond donors. The database survey demonstrated that adding a positive charge on a halo...