Mechanochemical Synthesis of New Praziquantel Cocrystals: Solid-State Characterization and Solubility [0.03%]
新型吡喹酮共晶的机械化学合成：固态表征及溶解度研究
Marieta Mureşan-Pop,Simion Simon,Ede Bodoki et al.
Marieta Mureşan-Pop et al.
New cocrystals of praziquantel with suberic, 3-hydroxybenzoic, benzene-1,2,4,5-tetracarboxylic, trimesic, and 5-hydroxyisophthalic acids were obtained through ball milling experiments. The optimal conditions for the milling process were cho...
Density Functional Theory-Fed Phase Field Model for Semiconductor Nanostructures: The Case of Self-Induced Core-Shell InAlN Nanorods [0.03%]
基于密度泛函理论的半导体纳米结构相场模型及其在自诱导InAlN核壳纳晶中的应用
Manoel Alves Machado Filho,William Farmer,Ching-Lien Hsiao et al.
Manoel Alves Machado Filho et al.
The self-induced formation of core-shell InAlN nanorods (NRs) is addressed at the mesoscopic scale by density functional theory (DFT)-resulting parameters to develop phase field modeling (PFM). Accounting for the structural, bonding, and el...
Flavone Cocrystals: A Comprehensive Approach Integrating Experimental and Virtual Methods [0.03%]
黄酮共晶：一种整合实验和虚拟方法的全面途径
Tom L Petrick,Alexandra Grünwald,Doris E Braun
Tom L Petrick
The dapsone/flavone cocrystal system served as a benchmark for both experimental and virtual screening methods. Expanding beyond this, two additional active pharmaceutical ingredients (APIs), sulfanilamide and sulfaguanidine, structurally r...
Robert Darkins,Dorothy M Duffy,Ian J Ford
Robert Darkins
It has been debated whether CaCO3 nucleates classically with the attainment of a critical cluster size or nonclassically with the restructuring of a prenucleation cluster (PNC). Here, we determine from the nucleation kinetics of CaCO3 that ...
Alexandru A Moldovan,Andrew G P Maloney
Alexandru A Moldovan
Understanding the surface properties of particles is crucial for optimizing the performance of formulated products in various industries. However, acquiring this understanding often requires expensive trial-and-error studies. Here, we prese...
Enhanced Predictability of Urea Crystallization by an Optimized Laser Repetition Rate [0.03%]
优化激光重复频率提高尿素结晶预测性
Leon Geiger,Ian Howard,Neil MacKinnon et al.
Leon Geiger et al.
Laser-induced crystallization is a novel alternative to classical methods for crystallizing organic molecules but requires a judicious choice of experimental parameters for the onset of crystallization to be predictable. This study investig...
On Solute Recovery and Productivity in Chiral Resolution through Solid-State Deracemization by Temperature Cycling [0.03%]
温度循环固态拆 racemate 中的溶质回收率和生产率研究
Mercedeh Sadat Hosseinalipour,Leif-Thore Deck,Marco Mazzotti
Mercedeh Sadat Hosseinalipour
Temperature cycling represents an effective means for the deracemization of chiral compounds that crystallize as conglomerates and racemize in solution. In such a process, a suspension enriched in the desired enantiomer is converted into an...
Benzoyl Valine Quasiracemates: Pairing CF3 Quasienantiomers with H to t-Butyl [0.03%]
苯甲酰基缬氨酸准外消旋体：用H到叔丁基配对CF3准对映异构体
Ashah M Gould,Danielle R Schalk,Molly E Fleagle et al.
Ashah M Gould et al.
Understanding the interplay of structural features responsible for molecular assembly is essential for molecular crystal engineering. When assembling molecules with encoded motifs, first choice supramolecular strategies almost always includ...
Remarkable similarity of molecular packing in crystals of racemic and enantiopure 2-phenylpropionamide: Z' = 4 structures, molecular disorder, and the formation of a partial solid solution [0.03%]
一对映体过量的苯基丙酰胺晶体中的分子堆积惊人地相似：Z' = 4 结构，分子无序以及部分固溶体的形成
Raúl Castañeda,Sergei V Lindeman,Arcadius V Krivoshein et al.
Raúl Castañeda et al.
Substituted acetamides (many of which are chiral) are known to be pharmacologically active. 2-Phenylpropionamide (2PPA) is one of the simplest chiral α-substituted acetamides and thus is of interest as a model compound in the growth and de...
Crystal Polymorph Search in the NPT Ensemble via a Deposition/Sublimation Alchemical Path [0.03%]
基于化学势的沉积/升华法在NPT系综中进行晶体多型体搜索
Aaron J Nessler,Okimasa Okada,Yuya Kinoshita et al.
Aaron J Nessler et al.
The formulation of active pharmaceutical ingredients involves discovering stable crystal packing arrangements or polymorphs, each of which has distinct pharmaceutically relevant properties. Traditional experimental screening techniques util...