AbduvakhidJumabaev,UtkirjonHolikulov,HakimHushvaktov,NoureddineISSAOUI,AhmadAbsanovIntermolecularinteractionsinethanolsolutionofOABA:Raman,FTIR,DFT,M062X,MEP,NBO,FMO,AIM,NCI,...

想计算黄酮和离子液体的二阶稳定化能，阴阳离子，加上黄酮一共3个片段，计算结果却是4个片段。不知道为什么，多了一个片段，造成二阶稳定化（分子结构判断出）能最大的O16?H27·O61轨道...

LixiangDenga1,YanChena1,XinganJiangIntegratedvisualizationsandinvisibleencryptionsforanti-counterfeitingin(K0.5Na0.5)NbO3-basedceramicsinducedbydynamicphotochromicself-...

J.W.Seo,S.W.Wi,Y.S.Lee,Jin-SeokChungEnhancedpiezoelectricandphotochromicpropertiesofSm3+Sr2+co-dopedK0.52Na0.48NbO3...Issue11,September2025,117387...

FangyuanYu,LixiangDengSr/Ho-codoped(K0.5Na0.5)NbO3photochromic-transparentceramicsinnon-destructiveopticaldatastorageandmulti-modalanti-counterfeitingJ.Mater.Chem.C202513,10321...

GuiyuanZhaoLeiLiuGangTianFangyiYinQunYanJunhengWangMenghuaZhuZhitaiJiaLimeiZheng*XiuweiFu*XutangTaoLargePiezoelectricityInducedbyInternalStressin(K,Na)NbO3...41194-41201

Gu,ZF(Gu,Zhengfei)[Ultrahighpiezoelectriccoefficientofalead-freeK0.5Na0.5NbO3-basedsinglecrystalfabricatedbyasimpleseed-freesolid-stategrowthmethodJOURNALOFMATERIALSCHEMISTRYC...

Rao,GH(Rao,Guanghui)[1]StructureandelectricalpropertiesofCu,BiandMnco-dopedK0.5Na0.5NbO3singlecrystalsgrownbytheseed-freesolidstatecrystalgrowthmethodCRYSTENGCOMM2024Volume26...

各位大神，请问谁有(K0.5Na0.5)NbO3正交相的XRD标准卡片

GuangruiLuHighperformance(K,Na)NbO3-basedtexturedceramicsforpiezoelectricenergyharvestingCeramicsInternational2024Volume50,Issue24,PartB,15December2024,Pages54869-54877

最后是我自己设置的参数文献中所给计算参数为截断能550eV，能量收敛为10的-7次方，k点网络为5x5x5,采用晶体结构为在1x2x1的KNbO3超胞中替换1个K原子得到的K0.5Na0.5NbO3结构，请问有大佬...

求Cubic,Y3NbO7的cif文件，实在找不到屏幕截图2024-10-08102414.png

YunfengHua,HuiYana,XingangRena,LixiaYanga,ZhixiangHuanga,XianliangWuEffectsofF?substitutiononcrystalstructure,bandcharacteristicsandmicrowavedielectricpropertiesofLi3Mg2NbO6...

优化K0.5Na0.5NbO3时就出现thejobisfailed，但是这俩的cif文件都是从Findit下载的，结构一样，原子数也一样，为什么会出现这么大不同呢？有人说是我的版本和电脑不兼容，需要换个版本或电脑...

MuhittinAygüna,DuyguBarutCelepcia,?zlemAkgülb,VarolPabuccuogluSingle-crystalX-raystructure,theoretical(Hirshfeld,electronicproperties,NBO,NLO,RDG),...5December2024,139094...

2、nbo电荷计算：深入解析分子的电子分布，帮助你更好地理解化学键。3、等值面静电势图：绘制分子静电势等值面图，直观展示分子的电性分布。4、紫外/荧光光谱计算：模拟分子的光谱特性，...

ArunIchangi,ChristinaDerichsweiler,SanjayMathur,FrankClemensElectrospun(K,Na)NbO3PiezoceramicFibersforSelf-PoweredTactileSensingApplicationAdvancedEngineeringMaterials2024...

QiangChen,WenZhang,DingquanXiao,andJianguoZhu*EnergyStorageBehaviorinErBiO3-Doped(K,Na)NbO3Lead-FreePiezoelectricCeramicsACSAppl.Electron.Mater.20202,11,3717–372710.1021/...

HaoqingHuang,ShuoZhang,FangyuanYu,JinfengLin,XiaoWu,ChunlinZhao,MinGao,TengfeiLin,YanqiaoJin,CongLinDy/Sr-codoped(K0.5Na0.5)NbO3multifunctionaltransparent-...

其中，(K,Na)NbO3基陶瓷因其出色的综合压电特性而备受瞩目。近期，通过缺陷工程策略，在无铅压电陶瓷中实现了超过晶格畸变极限的巨大电致应变（electro-strain）值。然而，弯曲变形的存在...

TomokiUchiyamaDirectrecordingandreadingofmechanicalforcebyafterglowevaluationofmulti-piezomechanoluminescentmaterialLi0.12Na0.88NbO3onwell-...Issue17...

由于NbO6八面体沿CNO纳米片垂直方向的畸变而产生的界面极化被最大化，因此CNO与LiTFSI之间的相互作用也被最大化，这极大地支持了LiTFSI的解离，并提高了复合聚合物电解质的离子电导率（2.0...

Molecularstructure,FT-IR,FT-Raman,NBO,HOMOandLUMO,MEP,NLOandmoleculardockingstudyof2-[(E)-2-(2-bromophenyl)ethenyl]quinoline-6-carboxylicacid无无无无无无...

朱笃教授课题组，二级教授，副校长，目前拥有自然科学基金项目。专业方向包括天然药物催化转化、天然产物的代谢调控、天然产物的合成生物学等方面的研究。实验室仪器设备先进，如：waters...

朱笃教授课题组，二级教授，副校长，目前拥有自然科学基金项目。专业方向包括天然药物催化转化、天然产物的代谢调控、天然产物的合成生物学等方面的研究。实验室仪器设备先进，如：waters...