Marta S Krawczyk,Monika K Krawczyk,Irena Majerz
Marta S Krawczyk
Two new crystals of amantadinium salts were obtained from fenamic and tolfenamic acid. The salt of fenamic acid is a model compound for interaction analysis, while amantadinium tolfenamate is a composition of a drug used in the treatment of...
Photoelasticity of crystals with the scheelite structure: quantum mechanical calculations [0.03%]
scheelite结构晶体的光弹性的量子力学计算
Nataliya M Demyanyshyn,Bohdan G Mytsyk,Anatoliy S Andrushchak et al.
Nataliya M Demyanyshyn et al.
We report a complete set of elastic, piezooptic and photoelastic tensor constants of scheelite crystals CaMoO4, BaMoO4, BaWO4 and PbWO4 determined by density functional theory (DFT) calculations using the quantum chemical software package C...
Olga Frank-Kamenetskaya,Dmitry Vlasov
Olga Frank-Kamenetskaya
Crystallization induced by lithobiont microbial communities (fungi, bacteria, lichens) has received great attention in science and beyond. The studies discussed here focus on the mechanisms and factors of microbial biomineralization. The mu...
Review of honeycomb-based Kitaev materials with zigzag magnetic ordering [0.03%]
具有锯齿型磁序的蜂窝基Kitaev材料综述
V Ovidiu Garlea,Colin L Sarkis
V Ovidiu Garlea
The search for a Kitaev quantum spin liquid in crystalline magnetic materials has fueled intense interest in the two-dimensional honeycomb systems. Many promising candidate Kitaev systems are characterized by a long-range-ordered magnetic s...
Structural and magnetic phase transitions in Eu1-xLaxFe3(BO3)4 (x = 0, 0.18) [0.03%]
Eu1-xLaxFe3(BO3)4(x=0，0.18)的结构和磁性相变
Ekaterina S Smirnova,Kirill V Frolov,Ekaterina V Sidorova et al.
Ekaterina S Smirnova et al.
The crystal structures and hyperfine magnetic parameters of EuFe3(BO3)4 and mixed Eu0.82La0.18Fe3(BO3)4 were studied over a wide temperature range in order to analyze correlations of the structural and magnetic features and the phase transi...
A rare case of Na/Zn isomorphism in the crystal structure of acentric zincophosphate Na5Zn[Zn(PO4)3] [0.03%]
磷酸锌矿Na5Zn[Zn(PO4)3}的晶体结构中Na/Zn等价置换的一个特例
Olga V Yakubovich,Galina V Kiriukhina,Anatoly S Volkov et al.
Olga V Yakubovich et al.
A microporous zincophosphate with the idealized formula Na5Zn[Zn(PO4)3] was obtained through high-temperature hydrothermal synthesis and characterized by scanning electron microscopy, microprobe analysis and X-ray diffraction. The orthorhom...
Selective acceleration and inhibition of crystal growth of glass carbamazepine by low-concentration poly(ethylene oxide):effects of drug polymorph [0.03%]
低浓度聚乙二醇选择性地加速或抑制玻璃卡马西平多晶型药物的生长效应
Chongchong Tian,Qi Zhang,Jia Xu et al.
Chongchong Tian et al.
Drug polymorphism attracts considerable interest within the pharmaceutical field. Herein, we investigate the impact of low-concentration poly(ethylene oxide) (PEO) on the crystal growth of carbamazepine (CBZ) polymorphs in the glassy state....
The seventh blind test highlights exciting developments in crystal structure prediction [0.03%]
第7次盲测试展现了晶型结构预测的激动人心的发展趋势
Mihails Arhangelskis
Mihails Arhangelskis
Two reports on the seventh blind test on crystal structure prediction extensively discuss the cutting-edge avant-garde methods of structure generation and energy ranking. ...
Crystal structure predictions for molecules with soft degrees of freedom using intermonomer force fields derived from first principles [0.03%]
基于第一性原理的分子间力场在含有柔度自由度的分子晶体结构预测中的应用
Rahul Nikhar,Rafał Podeszwa,Atta U Rehman et al.
Rahul Nikhar et al.
A molecular crystal structure prediction (CSP) protocol used in the seventh blind test is presented. The seventh blind test was divided into two stages and included seven targets, with crystals containing from one to three molecules in asym...
Density functional theory investigation of the phase transition, elastic and thermal characteristics for AuMTe2(M = Ga, In) chalcopyrite compounds [0.03%]
金属性AuMTe2（M=Ga，In）chalcopyrite化合物的相变、弹性及热性质的密度泛函理论研究
N Boucerredj,F Semari,S Ghemid et al.
N Boucerredj et al.
We explored the pressure-induced structural phase transitions and elastic properties of AuMTe2 (M = Ga, In) using the full-potential linearized augmented plane wave method within the framework of density functional theory, applying both gen...