{"currentpage":1,"firstResult":0,"maxresult":10,"pagecode":5,"pageindex":{"endPagecode":5,"startPagecode":1},"records":[{"abstractinfo":"采用基于密度泛函理论的第一性原理方法,计算了六方AlN及其(10-10)表面的原子及电子结构.其中计算出的六方AlN晶体中的晶格常数和体弹性模量与实验值很符合.用平板超原胞模型模拟计算AlN(10-10)表面的原子及电子结构,结果表明:AlN(10-10)表面弛豫后,表面顶层原子之间的键长收缩并发生扭转.表面原子均向体内移动,原子轨道重新杂化,N原子趋向于p3构型,Al原子趋向于sp2构型.","authors":[{"authorName":"贾伟","id":"b17b4fdc-913a-491a-814b-32d52e46612f","originalAuthorName":"贾伟"},{"authorName":"王进","id":"5345d7b6-cd43-4c51-b54d-6c0d772c29af","originalAuthorName":"王进"},{"authorName":"韩培德","id":"f327c0d8-e92f-4f6d-a576-eb4fdfdde53a","originalAuthorName":"韩培德"},{"authorName":"党随虎","id":"5660422d-05a4-4ee2-be70-0dd19fb6b7ac","originalAuthorName":"党随虎"},{"authorName":"迟美","id":"81fdd979-e78f-44c5-9608-6734fef46efe","originalAuthorName":"迟美"},{"authorName":"刘旭光","id":"2f6df0b6-845b-46cf-bc5e-9263be641dac","originalAuthorName":"刘旭光"},{"authorName":"许并社","id":"da07cbaf-4868-45f9-914a-0595db216255","originalAuthorName":"许并社"}],"doi":"","fpage":"149","id":"6eb5917f-1351-43e1-8502-35a0bd71b9ed","issue":"6","journal":{"abbrevTitle":"CLDB","coverImgSrc":"journal/img/cover/CLDB.jpg","id":"8","issnPpub":"1005-023X","publisherId":"CLDB","title":"材料导报"},"keywords":[{"id":"6f9cc25a-38be-466f-80ef-b706214d54c3","keyword":"AlN","originalKeyword":"AlN"},{"id":"06d35be3-7f81-4173-b2db-68662b4eeb24","keyword":"密度泛函理论","originalKeyword":"密度泛函理论"},{"id":"ecca4a98-62ac-4942-bf75-d87c19755353","keyword":"表面态","originalKeyword":"表面态"},{"id":"cb708daf-fbc0-4955-9757-9c385efc4e3d","keyword":"能带结构","originalKeyword":"能带结构"},{"id":"9019605f-8948-498f-8a33-cf8066a37fe1","keyword":"态密度","originalKeyword":"态密度"}],"language":"zh","publisherId":"cldb200706038","title":"AlN(10-10)表面结构的第一性原理计算","volume":"21","year":"2007"},{"abstractinfo":"基于第一性原理赝势平面波方法研究了Cr加入Ni-Al合金后对Ni3Al几何和电子结构的影响,计算了不同强化相的晶胞总能量、形成热、结合能、费米能级下的成键电子数以及态密度、电荷密度,从不同角度出发,研究了不同强化相的稳定性.计算结果表明Ni-Al合金中添加Cr,Cr优先置换Al位且析出的新强化相较原强化相Ni3Al更为稳定,原因在于含Cr的新强化相在低能级处强烈成键,提高了其稳定性,其中Ni6Cr2最为稳定,但只在590℃下稳定存在,Ni5AlCr2、Ni6AlCr、Ni4Al2Cr2、Ni5Al2Cr稳定性依次降低.","authors":[{"authorName":"张彩丽","id":"0757be3a-ac30-4d96-a110-d3955434ccb6","originalAuthorName":"张彩丽"},{"authorName":"李晋敏","id":"a32ee056-f13a-4461-a613-0948fc6753c2","originalAuthorName":"李晋敏"},{"authorName":"韩培德","id":"a2ff677a-08ff-4ae5-abdb-682c3c47f181","originalAuthorName":"韩培德"},{"authorName":"迟美","id":"86ae94da-0616-47c2-9aaa-2bc44bff214c","originalAuthorName":"迟美"},{"authorName":"闫凌云","id":"a521f23d-a61d-4631-a168-7565e75dbcec","originalAuthorName":"闫凌云"},{"authorName":"刘旭光","id":"f20e418a-46b5-4e47-a441-65390d18b879","originalAuthorName":"刘旭光"},{"authorName":"许并社","id":"4b46b497-46bb-4989-8fdb-dbe9cad769a3","originalAuthorName":"许并社"}],"doi":"","fpage":"1705","id":"ddeaa745-72d6-4e77-b30a-7d0194f40a90","issue":"10","journal":{"abbrevTitle":"XYJSCLYGC","coverImgSrc":"journal/img/cover/XYJSCLYGC.jpg","id":"69","issnPpub":"1002-185X","publisherId":"XYJSCLYGC","title":"稀有金属材料与工程"},"keywords":[{"id":"f81e9d72-9d2c-43ed-b743-04af2f3bbce9","keyword":"Ni-Al-Cr合金","originalKeyword":"Ni-Al-Cr合金"},{"id":"56b2c0ef-a8d3-4e66-8cd1-b0e8b03453db","keyword":"赝势平面波方法","originalKeyword":"赝势平面波方法"},{"id":"0c035916-d898-46b6-b394-575a55999cba","keyword":"合金化效应","originalKeyword":"合金化效应"}],"language":"zh","publisherId":"xyjsclygc200810004","title":"Cr对Ni3Al合金化效应的赝势平面波方法","volume":"37","year":"2008"},{"abstractinfo":"使用转移矩阵方法计算了GaN/C60多层膜一维光子晶体的带隙结构.计算结果表明,由厚度分别为21nm、49nm的GaN、C60薄膜组成的多层膜结构,在中心带隙为6.46eV处有一不完全的光子带隙存在,反射率最高可达64.3%.","authors":[{"authorName":"韩培德","id":"9702e0c6-dc66-4b39-a6f0-a7f923cca316","originalAuthorName":"韩培德"},{"authorName":"贾虎生","id":"d6b37419-ed1e-4722-9b1b-d19532a34bb0","originalAuthorName":"贾虎生"},{"authorName":"梁建","id":"7bb425b0-2651-4cbe-9c6d-22df3840fbd0","originalAuthorName":"梁建"},{"authorName":"鲍慧强","id":"919e19c3-1368-4fd3-bbb4-936bc101a8ff","originalAuthorName":"鲍慧强"},{"authorName":"王丽萍","id":"9916b67f-eeaf-4ade-b9aa-ad82b3570483","originalAuthorName":"王丽萍"},{"authorName":"迟美","id":"0fdcf32f-1263-4b49-870a-921e31d8700b","originalAuthorName":"迟美"},{"authorName":"许并社","id":"7abbb8f7-807b-4c3f-85f8-8f358df9283e","originalAuthorName":"许并社"}],"doi":"10.3969/j.issn.1009-6264.2005.03.024","fpage":"76","id":"e66583b6-91ec-40cf-9071-84eaaf75a07f","issue":"3","journal":{"abbrevTitle":"CLRCLXB","coverImgSrc":"journal/img/cover/CLRCLXB.jpg","id":"15","issnPpub":"1009-6264","publisherId":"CLRCLXB","title":"材料热处理学报"},"keywords":[{"id":"9c5657c7-df67-4983-bf44-dcc9eed3a7d5","keyword":"富勒烯","originalKeyword":"富勒烯"},{"id":"fd51f55f-5076-4f31-9287-9ed4f0a00e2f","keyword":"GaN","originalKeyword":"GaN"},{"id":"85a07d2f-eb30-4c47-92ef-52d98ed909fc","keyword":"多层膜","originalKeyword":"多层膜"},{"id":"96683944-0b57-4e76-98a2-e19670ac52bc","keyword":"光子晶体","originalKeyword":"光子晶体"}],"language":"zh","publisherId":"jsrclxb200503024","title":"GaN/C60多层膜结构及光学特性的理论分析","volume":"26","year":"2005"},{"abstractinfo":"基于密度泛函理论平面波赝势的第一性原理方法,对具有CoSb2结构5d过渡金属二氮化物TMN2(TM=Hf、Ta、w、Re、Os、Ir、Pt、Au)的晶格常数、电子结构和力学性能进行了计算.计算结果表明,对于该结构的二氮化物,除AuN2外,均同时满足热力学和机械稳定性标准;其中OsN2具有最高的体弹性模量和剪切模量分别为418和257GPa;态密度分析表明,过渡金属原子的5d轨道与氮原子的2p轨道之间发生了强烈的杂化现象,二者之间形成了较强共价键.","authors":[{"authorName":"迟美","id":"7b246173-f7dc-4d03-88b4-54fd70927464","originalAuthorName":"迟美"},{"authorName":"韩培德","id":"710a5f31-0622-431b-aa37-6b6dbf28b08b","originalAuthorName":"韩培德"},{"authorName":"张竹霞","id":"ed786cd9-53e0-49ee-9a51-617f08bede7e","originalAuthorName":"张竹霞"},{"authorName":"刘旭光","id":"c8087c68-0379-4e28-920c-3bbba045998a","originalAuthorName":"刘旭光"},{"authorName":"许并社","id":"d1b67834-61b1-4ffc-b0ae-3d1b0577f663","originalAuthorName":"许并社"}],"doi":"","fpage":"519","id":"c732bdf3-0f33-492f-baa1-02b6ae0bcfc6","issue":"3","journal":{"abbrevTitle":"GNCL","coverImgSrc":"journal/img/cover/GNCL.jpg","id":"33","issnPpub":"1001-9731","publisherId":"GNCL","title":"功能材料"},"keywords":[{"id":"cad79050-89a4-4f82-89c6-69bd6ff2bcb0","keyword":"5d过渡金属二氮化物","originalKeyword":"5d过渡金属二氮化物"},{"id":"bc2364e0-abd4-4e4d-9bb7-deccd5e341fb","keyword":"密度泛函理论","originalKeyword":"密度泛函理论"},{"id":"f7c3aae5-9574-4375-9c53-1e3fac6d0c5c","keyword":"力学性质","originalKeyword":"力学性质"}],"language":"zh","publisherId":"gncl200903049","title":"CoSb2结构5d过渡金属二氮化物力学性质的第一性原理研究","volume":"40","year":"2009"},{"abstractinfo":"杨全红教授在天津大学化工学院开设“碳质纳米材料和绿色电源科技”课程多年,后又在天津大学全校范围内开设“简单造就神奇--从富勒烯、碳纳米管到石墨烯”的创新选修课。“梦想照进现实”、“简单造就神奇”以及“科研嗅觉、科研味觉”是这两门课共同的主题词。科学追梦之旅中的“柳暗花明”和“无心插柳”、纳观世界中的“至简至奇”触动着少年同学的心弦;潜移默化中,“灵敏嗅觉”和“发达味觉”成为少年同学对“创新”的理解……课后作业,同学们用诗词歌赋书写着对科学的热爱和科研生活的憧憬……此文为其中的一篇作业,作者为天津大学化工学院2008级王寒冰同学。该文生动地描述了富勒烯发现中的“意外之美”、碳纳米管发现中的“失落之美”以及石墨烯发现中的“追寻之美”,字里行间透着对“碳”之“美”和科研之美的感悟……","authors":[{"authorName":"王寒冰","id":"2061f9df-ecd8-4cc2-bc8a-5a4db99bf25e","originalAuthorName":"王寒冰"}],"doi":"","fpage":"271","id":"7bfba623-4e44-4a0e-9918-0929750efcad","issue":"4","journal":{"abbrevTitle":"XXTCL","coverImgSrc":"journal/img/cover/XXTCL.jpg","id":"70","issnPpub":"1007-8827","publisherId":"XXTCL","title":"新型炭材料"},"keywords":[{"id":"e30d0ca0-ead7-4640-81d3-4db4ab63314e","keyword":"","originalKeyword":""}],"language":"zh","publisherId":"xxtcl201404005","title":"美碳赋","volume":"","year":"2014"},{"abstractinfo":"在KH2PO4-Na2HPO4(pH 6.24±0.1)支持电解质中,N-(4-硝基-2-苯氧基苯基)(尼美舒利,nimesulide)甲基磺酰胺产生1个催化氢波,峰电位Ep=-1.20 V(vs.SCE).加入K2S2O8后,该催化氢波被催化,峰电流增加约20倍,峰电位基本不变,产生1个较灵敏的平行催化氢波.其二阶导数峰峰电流i\"p与尼美舒利浓度在4.0×10-7~8.0×10-6 mol/L范围内呈线性关系(r=0.988 6,n=9),检出限为2.0×10-7 mol/L.该方法可用于药物制剂中尼美舒利含量的测定.","authors":[{"authorName":"马淮凌","id":"b0afb74a-e052-40c8-a8ce-3c08768f3051","originalAuthorName":"马淮凌"},{"authorName":"凌翠霞","id":"28aa9641-fc22-4bd4-8ed9-ee06f70ab7a7","originalAuthorName":"凌翠霞"},{"authorName":"马啸华","id":"fc9616a2-ddb4-4da9-b36e-f820760a6f27","originalAuthorName":"马啸华"}],"doi":"10.3969/j.issn.1000-0518.2006.12.012","fpage":"1359","id":"6deae94c-734d-4585-a81f-427bbeeec9ef","issue":"12","journal":{"abbrevTitle":"YYHX","coverImgSrc":"journal/img/cover/YYHX.jpg","id":"73","issnPpub":"1000-0518","publisherId":"YYHX","title":"应用化学"},"keywords":[{"id":"4236660c-7b16-4adf-814c-acbe163cfbc1","keyword":"尼美舒利","originalKeyword":"尼美舒利"},{"id":"6681b759-7a36-43f0-9233-8120361cdfe4","keyword":"过二硫酸钾","originalKeyword":"过二硫酸钾"},{"id":"c18277a6-bbee-4e3f-a2f1-28d167eef015","keyword":"催化氢波","originalKeyword":"催化氢波"},{"id":"915591ba-e083-4071-bd98-a558d0d02530","keyword":"平行催化氢波","originalKeyword":"平行催化氢波"}],"language":"zh","publisherId":"yyhx200612012","title":"平行催化氢波法测定非甾体抗炎药尼美舒利","volume":"23","year":"2006"},{"abstractinfo":"用自制的(S,S)-Salen Co(Ⅲ)OAc催化剂水解动力学拆分外消旋环氧氯丙烷得到高光学纯的(S)-3-氯-1,2-丙二醇和较高光学纯的(R)-环氧氯丙烷. 以(S)-3-氯-1,2-丙二醇为手性原料和4-(2-甲氧基乙基)苯酚缩合,再与氯化亚砜反应得环状亚硫酸酯,最后和异丙胺反应得(S)-美托洛尔,光学纯度大于99%. 另外以(R)-环氧氯丙烷为手性原料和4-(2-甲氧基乙基)苯酚反应,再与异丙胺作用得到(S)-美托洛尔,光学纯度大于92%. (S)-美托洛尔的总收率为53.9%,结构经IR、1H NMR、13C NMR和MS测试技术确证. 该路线原料利用率高,拆分后的2种产物均能用于目标化合物的合成.","authors":[{"authorName":"宋光伟","id":"5a390c01-317d-4c47-b81f-d009be927ee5","originalAuthorName":"宋光伟"},{"authorName":"朱锦桃","id":"8e66cb0a-767d-4654-a470-8c90906058eb","originalAuthorName":"朱锦桃"},{"authorName":"姚国新","id":"f8345485-29ca-4b9e-a0bc-d5037671d6f4","originalAuthorName":"姚国新"},{"authorName":"陈刚","id":"4063f43f-6050-472c-82ab-3d38ea5e0997","originalAuthorName":"陈刚"}],"doi":"10.3724/SP.J.1095.2010.90880","fpage":"1286","id":"df3ce1df-224a-4e2e-8825-a46ae02260fb","issue":"11","journal":{"abbrevTitle":"YYHX","coverImgSrc":"journal/img/cover/YYHX.jpg","id":"73","issnPpub":"1000-0518","publisherId":"YYHX","title":"应用化学"},"keywords":[{"id":"e8223ee4-a629-4049-8fe6-7c26646b48e6","keyword":"(S)-美托洛尔","originalKeyword":"(S)-美托洛尔"},{"id":"0018cc75-fc47-4585-8a28-34c3ceb9191d","keyword":"外消旋环氧氯丙烷","originalKeyword":"外消旋环氧氯丙烷"},{"id":"a46d48a3-163b-4ebe-abbf-fa410b6cce50","keyword":"催化水解拆分","originalKeyword":"催化水解拆分"},{"id":"128ba93e-8d1e-4d4c-8b33-3a9eab25ee3b","keyword":"(R)-环氧氯丙烷","originalKeyword":"(R)-环氧氯丙烷"},{"id":"6de66160-7284-4cf9-b593-5894701d9eca","keyword":"(S)-氯丙二醇","originalKeyword":"(S)-氯丙二醇"},{"id":"f608aa0e-8a2a-4efa-bcdd-65c4ba83fa0c","keyword":"不对称合成","originalKeyword":"不对称合成"}],"language":"zh","publisherId":"yyhx201011009","title":"(S)-美托洛尔的不对称合成","volume":"27","year":"2010"},{"abstractinfo":"介绍了杜美丝芯材合金4J43的主要性能,并根据生产实践,提出了该合金熔炼、热加工、拉丝等过程中的主要工艺措施,实现了4J43合金的批量生产.","authors":[{"authorName":"倪鲁峰","id":"6ad9faa8-0e03-4195-9047-5e997e99e1bf","originalAuthorName":"倪鲁峰"}],"doi":"10.3969/j.issn.1003-1545.2003.01.011","fpage":"37","id":"cee030de-2232-4080-83f5-44aafd1f7fe9","issue":"1","journal":{"abbrevTitle":"CLKFYYY","coverImgSrc":"journal/img/cover/CLKFYYY.jpg","id":"10","issnPpub":"1003-1545","publisherId":"CLKFYYY","title":"材料开发与应用"},"keywords":[{"id":"c3407b88-6b0c-446e-bc37-611fe0adabe6","keyword":"杜美丝","originalKeyword":"杜美丝"},{"id":"96be6788-b370-4f60-a13a-67771c6a5526","keyword":"熔炼","originalKeyword":"熔炼"},{"id":"84df2090-fb52-4d2e-ab98-15d4c6d55af5","keyword":"拉丝","originalKeyword":"拉丝"},{"id":"ddc3fa5a-a309-4b04-a911-1098951eaa04","keyword":"4J43合金","originalKeyword":"4J43合金"}],"language":"zh","publisherId":"clkfyyy200301011","title":"杜美丝芯材4J43合金生产工艺初探","volume":"18","year":"2003"},{"abstractinfo":"采用荧光光谱法在pH值2.5、6.8和10.0的磷酸盐缓冲溶液中,研究了美洛昔康与β-环糊精(β-CD)、羟丙基-β-环糊精(HP-β-CD)和磺丁醚-β-环糊精(SBE-β-CD)的包合特性. 美洛昔康的最大发射波长依次紫移了7、9和14 nm,荧光强度变化(ΔF)的倒数与环糊精浓度(cCD)的倒数呈线性关系. 结果表明, 其与3种环糊精均形成了1∶ 1的包合物. 以包合常数作为包合作用的量度,则在酸性和中性条件下包合能力呈SBE-β-CD>HP-β-CD>β-CD. 包合过程除了疏水作用力外,还存在额外的静电作用力.","authors":[{"authorName":"王茹林","id":"b0867ad8-8e2d-4528-aa41-573d406c0559","originalAuthorName":"王茹林"},{"authorName":"孙体健","id":"be66fddc-3231-4c32-9b9e-b385ba742dea","originalAuthorName":"孙体健"},{"authorName":"裴晓丽","id":"c066a3aa-c6ed-4a3c-a785-ef5532a1fd2e","originalAuthorName":"裴晓丽"},{"authorName":"刁海鹏","id":"99a53267-f79a-43b2-af41-fcf3007e8edf","originalAuthorName":"刁海鹏"},{"authorName":"陈明兰","id":"3004c7ca-7002-4d43-8c9c-63354f6b9f30","originalAuthorName":"陈明兰"}],"doi":"10.3969/j.issn.1000-0518.2008.10.022","fpage":"1221","id":"24c4d6e2-579f-492f-86c0-a3a00b25007c","issue":"10","journal":{"abbrevTitle":"YYHX","coverImgSrc":"journal/img/cover/YYHX.jpg","id":"73","issnPpub":"1000-0518","publisherId":"YYHX","title":"应用化学"},"keywords":[{"id":"b4b311ee-6b70-435d-a81e-6c44c6463095","keyword":"美洛昔康","originalKeyword":"美洛昔康"},{"id":"bccef5f9-f5ca-4cc2-b690-5b84a8ba9cdf","keyword":"β-环糊精衍生物","originalKeyword":"β-环糊精衍生物"},{"id":"0d899942-e46d-4ec7-9c6f-ca2340c7a7e3","keyword":"包合作用","originalKeyword":"包合作用"},{"id":"a66d78f3-35ce-4656-9deb-66a2569ab204","keyword":"荧光光谱法","originalKeyword":"荧光光谱法"}],"language":"zh","publisherId":"yyhx200810022","title":"β-环糊精衍生物对美洛昔康的包合作用","volume":"25","year":"2008"},{"abstractinfo":"以新药设计原理中的拼合原理为指导,将对苯二酚一侧酚羟基与具有生物活性的氨基酸进行偶联,以期得到活性更好、毒性更低的对苯二酚氨基酸缀合物.将对苯二酚的一侧酚羟基进行保护得到对苄氧基苯酚,将氨基被保护的氨基酸与其酚羟基进行偶联,去掉保护基后得到8种对苯二酚的氨基酸缀合物.在对苄氧基苯酚的酚羟基上引入乙酸连接片段,与氨基酸甲酯盐酸盐进行偶联,去掉保护基后得到8种对苯二酚的氨基酸缀合物.通过IR、1 H NMR、13C NMR和ESI-MS等技术手段对所合成的16种氨基酸缀合物进行了结构表征.对目标产物进行了美白活性研究.结果表明,化合物HQ-3b、HQ-3c、HQ-4a、HQ-4b、HQ-7c和HQ-8a对酪氨酸酶的抑制作用优于阳性对照物α-熊果苷(IC.=3.60),其中HQ-4b的IC50值低至0.15,有望成为新型化妆品美白剂.","authors":[{"authorName":"付晓磊","id":"440d0843-e002-4b48-88e7-50d358d15091","originalAuthorName":"付晓磊"},{"authorName":"赵春晖","id":"36faebcb-1673-4e0e-b4ba-325f41b37d12","originalAuthorName":"赵春晖"},{"authorName":"张翼轩","id":"cd181c8d-6b4f-4752-b4f6-3e5da448a41c","originalAuthorName":"张翼轩"},{"authorName":"陈艳华","id":"69b7b573-a5df-4368-8e8d-7c28e86be977","originalAuthorName":"陈艳华"},{"authorName":"李常","id":"2455c66f-25ac-4817-bc1a-96541f3404d7","originalAuthorName":"李常"},{"authorName":"赵龙铉","id":"4807d5c2-44b7-46b7-af57-9e9616cd5544","originalAuthorName":"赵龙铉"}],"doi":"10.11944/j.issn.1000-0518.2015.02.140151","fpage":"158","id":"ab0f1df3-c986-47e4-af23-348d04697a7a","issue":"2","journal":{"abbrevTitle":"YYHX","coverImgSrc":"journal/img/cover/YYHX.jpg","id":"73","issnPpub":"1000-0518","publisherId":"YYHX","title":"应用化学"},"keywords":[{"id":"e1c166ac-e367-4b1a-b3f4-629048afa103","keyword":"对苯二酚","originalKeyword":"对苯二酚"},{"id":"8d918b94-078c-41e9-b398-adb64e69a9ee","keyword":"氨基酸","originalKeyword":"氨基酸"},{"id":"283738b7-bcb6-401e-b6c1-cc981b3c8d4b","keyword":"美白活性","originalKeyword":"美白活性"},{"id":"c4606e7c-822b-44ce-8200-f63111d2970a","keyword":"合成","originalKeyword":"合成"}],"language":"zh","publisherId":"yyhx201502005","title":"对苯二酚的氨基酸缀合物的合成、表征及美白活性","volume":"32","year":"2015"}],"totalpage":15,"totalrecord":147}