24小时热门版块排行榜    

管理团队 (金币库 94468 充值 )

主管区长:
月只蓝小红豆
主管版主:
漫天飘雪蛋蛋小童鞋franch

杰出贡献者

回帖排序 发表排序 刷新页面  |  交流  |  求助  |  资源精华区 作者 最后发表
[热点] 售SCI一区T0P文章,我:8.O.55.1.O54,科目全,可伽急 23jxep3nCNZb 2026-09-18 刚刚
[MS] [已完结]Castep terminated with unknown error status郁闷中。。。 (7/3335) freshman8185 2011-06-12 2015-03-08 07:33:55 by 狻猊-狴犴
[Vasp&Me ] partial charge for CBM (0/429) exwhite 2015-03-07 2015-03-07 20:12:14 by exwhite
[Vasp&Me ] [已完结]K点密度    ( 1 2 ) (13/3445) 钢金术师 2015-03-02 2015-03-07 15:49:53 by @Ellete-blue
[其他] 计算输运的免费软件 (6/2175) 2008130252 2015-03-04 2015-03-07 14:55:57 by tsglss
[QE(Pwsc ] PWSCF计算声子的时候 无法用LDA+U 进行吗? (5/1304) du33lang 2015-03-07 2015-03-07 11:47:32 by KalaShayminS
[MS] [已完结]MS优化KBi(MoO4)2出错 (1/2976) jianminna 2014-05-23 2015-03-07 11:21:47 by ysun2014
[MS] 怀疑不存在过渡态的反应,DMOL3用LST/QST 过渡态搜索,得到的结构和产物一样 (10/3897) stefsui 2011-11-09 2015-03-07 07:41:50 by 飞的genggao
[Vasp&Me ] [已完结]求用于vaasp计算的一个脚本程序 (1/667) 骆驼忍着 2015-03-06 2015-03-06 21:22:36 by 骆驼忍着
[Vasp&Me ] [已完结]VASP如何计算色散校正 (4/2801) aixj775 2015-03-04 2015-03-06 16:21:03 by hybren
[MS] [已完结]高压相变 (1/1361) shui449 2012-06-28 2015-03-06 15:57:40 by cc198707
[MS] [已完结]如何用materials studio 计算氧化铝晶相转变的能量 (4/1919) lolliljay 2011-10-22 2015-03-06 15:56:53 by cc198707
[Siesta& ] [已完结]siesta安装依赖软件求助 (1/582) kobebry80 2015-03-03 2015-03-06 14:42:26 by zhaorongfa
[MS] [已完结]用德拜模型怎么拟合热力学性质 (8/1830) 画心 2014-08-29 2015-03-06 11:26:51 by 小熙小7
[热点前沿 ] [已完结]Charge transfer at interface (6/1567) newton3915 2015-03-04 2015-03-06 11:02:17 by dxcharlary
[Vasp&Me ] [已完结]关于correlation time的问题 (0/971) yangjian85 2015-03-06 2015-03-06 10:24:19 by yangjian85
[其他] [已完结]材料的能隙,居里温度,磁性 (1/615) 阳光的影子 2013-10-12 2015-03-06 05:56:11 by gsq920306278
[MS] 【求助】如何判断掺杂元素在半导体中是施主还是受主? (6/5197) yankai131 2010-06-27 2015-03-05 18:46:24 by wuli8
[资源] [已完结]FePt (0/707) hjkl1682 2015-03-05 2015-03-05 09:02:31 by hjkl1682
[MS] [已完结]MS中DPD计算custom spring的问题 (0/687) DPD_tn 2015-03-05 2015-03-05 00:50:26 by DPD_tn
[其他] [已完结]急问模拟分子的晶体结构用什么软件和方法啊? (6/1677) ddxx2014 2015-03-01 2015-03-04 16:45:14 by 锐利的碎片
[MS] [已完结]带结晶水的物质YPO4▪2H2O能用第一性原理来模拟计算吗?    ( 1 2 ) (10/1152) 748665529 2014-12-02 2015-03-04 14:58:53 by 748665529
[热点前沿 ] [已完结]求泡利不相容原理的论文原文 (0/1137) 奔跑的爷们 2015-03-04 2015-03-04 11:22:21 by 奔跑的爷们
[MS] [已完结]origin拟合Birch-Murnaghan状态方程求B0,B0'和v0    ( 1 2 3 4 ) (38/5951) 怒冲星河 2013-10-15 2015-03-04 10:08:46 by 小熙小7
[资源] [已完结]苹果系统最新intel fortran编译器 (3/1093) lshok 2015-01-27 2015-03-04 10:04:55 by gulubaozi
[Vasp&Me ] [已完结]研究过渡态 (7/1141) chengliping 2012-03-14 2015-03-04 05:53:08 by 三少爷的猫
[MS] [已完结]tio2掺杂非金属,考虑和不考虑自旋,能带差别巨大 (2/862) haodalong218 2015-03-01 2015-03-03 21:51:23 by 飞行鸟
[QE(Pwsc ] PWSCF计算铁电相的极化值 (1/831) wangqj1 2015-03-03 2015-03-03 15:23:39 by xiaochong8693
[其他] [已完结]用高斯函数拟合,计算纤维素氢键的含量 (1/1115) 木子萱 2014-12-26 2015-03-03 12:05:18 by 橙汁诺
[其他] [已完结]第一性原理在工程模拟上的应用 (1/548) gyctju 2012-09-04 2015-03-02 16:34:19 by nishihao
[Vasp&Me ] [已完结]K点选择 (3/965) 计算化学新人 2015-01-31 2015-03-02 15:38:20 by skydark
[热点前沿 ] [已完结]求Novoselov撕石墨烯的视频或者视频网址 (0/281) 奔跑的爷们 2015-03-02 2015-03-02 10:57:01 by 奔跑的爷们
[其他] [已完结]求助 nebmake.pl脚本文件 (3/1351) bjxiong922 2013-08-21 2015-03-02 06:38:11 by 计算化学新人
[其他] 问几个有关density of state的名词的意思,和什么书里能找到有关解释 (2/966) decray 2015-02-10 2015-03-01 08:55:57 by tsglss
[MS] [已完结]Materials Studio 5.0 安装求助。。。。。    ( 1 2 ) (15/3383) luoweiren 2012-05-18 2015-03-01 07:53:38 by symmetrichao
[QE(Pwsc ] [已完结]安装pwscf时配置显示成功但是make all时显示出错,求助大神帮忙…… (3/980) dahuzi01 2015-01-24 2015-02-28 20:37:47 by liyincumt
[Vasp&Me ] [已完结]帮忙看一下这个run.sh有什么问题 (0/884) wd12309812 2015-02-28 2015-02-28 10:00:06 by wd12309812
[MS] 【求助】用castep计算BaTiO3的自发极化 (8/3056) byin 2010-10-19 2015-02-27 16:40:16 by xxjiang
[Vasp&Me ] [已完结]含有f电子的DOSCAR数据里最后7行数据分别对应f电子的那几个轨道? (1/852) 黑暗游侠 2015-02-27 2015-02-27 16:33:02 by skydark
[Vasp&Me ] [已完结]vasp编译出错 (1/1375) sin81 2015-02-26 2015-02-27 16:12:29 by jpchou
[MS] [已完结]MS并行计算求助    ( 1 2 ) (12/1644) yiding08 2015-02-08 2015-02-26 15:55:25 by yiding08
[Vasp&Me ] [已完结]依赖于方向变化的弹性模量 (1/420) nanofang 2015-02-19 2015-02-25 09:31:10 by ljyang320
[其他] [已完结]真心希望有人可以帮下我。    ( 1 2 ) (16/2150) UCBcoming 2015-02-20 2015-02-25 08:34:19 by UCBcoming
[Vasp&Me ] [已完结]求指导形成焓计算问题!!! (1/1118) 背包客jazz 2015-02-02 2015-02-25 03:29:04 by skydark
[MS] [已完结]想画Li3V2(PO4)3插入四个锂变成Li7V2(PO4)3的晶体结构 (2/570) 依菲儿 2013-09-13 2015-02-24 21:49:36 by kesy
[Vasp&Me ] 光吸收系数的推导及结果差异 (13/7655) bjwang 2012-12-22 2015-02-23 20:43:09 by cwl123321
[Vasp&Me ] [已完结]空間群bilbao crystallographic server網站的困擾 (7/1745) skydark 2015-02-14 2015-02-22 00:07:55 by iamikaruk
[Abinit] [已完结]结构优化出错 (1/595) huterx 2015-02-10 2015-02-21 22:47:12 by huterx
[热点前沿 ] [已完结]密度泛函中Pure exchange, Pure correlation和hybrid functional应用上的区别 (9/2213) keyares 2015-02-17 2015-02-21 12:27:19 by 卡开发发
[其他] [已完结]diamond可以做解理表面吗? (0/276) 问天麦饼 2015-02-21 2015-02-21 09:43:12 by 问天麦饼
[Vasp&Me ] [已完结]诚心求教:一般的能量指的是【驰豫后】的还是【SCF自洽后】的?    ( 1 2 ) (11/1967) 一川烟草 2015-02-13 2015-02-20 15:06:40 by skydark
[已完结]第一性原理做相转变 (8/1557) chendongneu 2015-02-11 2015-02-19 16:50:17 by UCBcoming
[其他] [已完结]求助银与氨的络合物的pC-pH图 (1/1314) zhouweiweizi 2015-02-17 2015-02-19 10:05:58 by UCBcoming
[资源] [已完结]关于丙酸催化燃烧 (2/698) UCBcoming 2015-02-17 2015-02-18 18:11:46 by UCBcoming
[版务] 2015年02月值日报道贴 (评阅+10) (6/959) liliangfang 2015-02-01 2015-02-17 17:24:08 by franch
[Vasp&Me ] [已完结]求助: VASP Relaxation & Band structure calculation of alpha-Al2O3 (6/1439) klwang 2015-02-02 2015-02-17 14:12:14 by klwang
[Vasp&Me ] [已完结]VASP5.2计算光学完整路径 (3/1212) young158 2015-02-16 2015-02-16 18:01:55 by young158
[Vasp&Me ] [已完结]vasp计算中NGX,NGY,NGZ对几何结构优化影响大吗? (2/5376) 378287892 2015-02-13 2015-02-16 17:02:39 by wuli8
[资源] 分享高清版英文固体光电量子[ Solid State and Quantum Theory For Optoelectronics]    ( 1 2 ) (84/3076) 9789074 2012-05-16 2015-02-15 18:39:46 by lin_l
[MS] [已完结]Castep计算电子密度问题 (1/960) diezhuzhu 2015-02-10 2015-02-15 13:24:28 by njuedu007
[Vasp&Me ] [已完结]自旋非极化与自旋极化的pdos问题 (2/2034) forestwolf9291 2015-02-13 2015-02-14 13:10:04 by KalaShayminS
[Vasp&Me ] [已完结]吸附以后,发生了化学反应,而且知道生成物,请问,如何用第一性原理从理论上证明? (3/900) houyanhui8 2015-02-11 2015-02-12 19:48:41 by 鹰羽龙
[MS] 请问MS高手,如何用MS计算发光分子/荧光分子 (10/673) robin925a 2015-02-12 2015-02-12 13:09:40 by 灵山斜月
[MS] 交流materials studio (1/652) lianlinyuan 2015-02-11 2015-02-12 09:30:31 by pigrass
[Vasp&Me ] [已完结]如果要做dipole correction, super cell 只能是立方的吗? (1/867) stephenew 2015-02-11 2015-02-11 12:28:14 by KalaShayminS
[MS] [已完结]表面有机吸附在溶液中反应模型 (0/410) linchongzhi 2015-02-11 2015-02-11 10:38:34 by linchongzhi
[Vasp&Me ] [已完结]88个原子的单斜体系的声子计算,消负频 (2/719) yanrong_88 2015-01-25 2015-02-10 18:13:13 by yanrong_88
[MS] [已完结]用MS计算红外光谱 (0/1039) yyj0510 2015-02-10 2015-02-10 16:24:52 by yyj0510
[Vasp&Me ] [已完结]利用VASP计算砷化镓空位团簇缺陷,如何计算缺陷的形成能? (3/1167) girl1202 2015-02-10 2015-02-10 15:34:38 by 鹰羽龙
[Vasp&Me ] [已完结]求助:vasp计算能带在origin作图时候如何找到高对称点在X轴的具体坐标位置? (2/4060) 从零开始000 2015-02-09 2015-02-10 10:39:11 by xhzha
[MS] [已完结]MS计算团簇能隙问题 (2/927) girl1202 2015-02-07 2015-02-10 08:44:59 by girl1202
[MS] 有人在windows 8.1 专业版或企业版安装 materials studio 7.0 运行成功吗?    ( 1 2 ) (18/2773) vapour 2014-12-11 2015-02-10 04:13:01 by 差点儿是帅哥
[热点前沿 ] VASP如何做出这样的PDOS? (0/1174) Dirac12345 2015-02-10 2015-02-10 04:07:04 by Dirac12345
[MS] [已完结]MS7.0 CASTEP下多线程计算就报错 (3/866) hs7474974 2014-04-22 2015-02-10 01:40:27 by 布布狗
[MS] [已完结]Castep计算后,数据不能直接从服务器下载 (0/768) cococat951 2015-02-09 2015-02-09 10:31:47 by cococat951
[Vasp&Me ] [已完结]VASP relax 稀土掺杂alpha-Al2O3,收敛随core的数目变化 (0/315) klwang 2015-02-09 2015-02-09 09:20:02 by klwang
[Vasp&Me ] [已完结]几何结构优化时出现以下问题,怎么回事?求助,谢谢! (3/1595) 378287892 2015-02-07 2015-02-09 07:38:23 by 378287892
[其他] 什么是共同第一作者?官方怎么认定的? (4/3937) hakuna 2015-02-06 2015-02-08 21:19:56 by windring
[MS] [已完结]MS6.1撤销键Undo一直无法使用,求大神 (0/791) 其实会很在意 2015-02-08 2015-02-08 16:58:58 by 其实会很在意
[MS] [已完结]用Dmol3算HUMO、LUMO时出现问题,求大神帮忙! (0/926) magic0517 2015-02-08 2015-02-08 10:41:18 by magic0517
[Siesta& ] [已完结]Siesta 3.1编译出错,按照张老师的视频进行的,麻烦大家帮帮忙,谢谢。 (4/1721) huangpu2009 2013-04-02 2015-02-07 18:53:23 by ouyangyulou
[MS] [已完结]求助,用MS计算了频率,如何查看其振动模式 (0/823) 向日葵微笑 2015-02-07 2015-02-07 10:18:53 by 向日葵微笑
[Vasp&Me ] [已完结]请问考虑自旋时,parchg内容的含义是什么? (2/1013) 嘻嘻哈哈yuan 2015-02-04 2015-02-07 03:56:49 by jpchou
[MS] [已完结]求MS6.0 for linux (2/749) cindylove 2015-02-06 2015-02-06 19:28:27 by ljw4010
[其他] [已完结]这个纤锌矿为什么只有6个光学支?    ( 1 2 ) (评阅-10) (10/1979) 改王之王 2011-07-19 2015-02-06 19:06:30 by tsglss
[Vasp&Me ] [已完结]求助,HSE计算中,输出文件vasp.out里ROT什么意思? (0/661) wangjl712 2015-02-06 2015-02-06 17:34:30 by wangjl712
[Vasp&Me ] [已完结]用phonon进行LO/TO spliting计算 (0/975) wangyujia 2015-02-06 2015-02-06 16:13:05 by wangyujia
[MS] [已完结][关贴]求助巯基乙酸的分子结构图(球棍模型图) (0/1148) 873764600 2015-02-06 2015-02-06 12:55:57 by 873764600
[MS] [已完结]求MS6.0 win和linux安装包和可用的license (4/912) yishixiaosa 2015-02-05 2015-02-06 09:53:42 by wd12309812
[Vasp&Me ] [已完结]第一性原理计算文章投稿求助    ( 1 2 ) (14/2482) xs1258 2015-02-02 2015-02-06 09:33:25 by liuxiaocunde
[其他] 求助,各位大神们 (4/870) w40662203 2015-01-20 2015-02-06 08:52:12 by w40662203
[Siesta& ] [已完结]siesta 优化出现问题 (0/823) jiji851 2015-02-05 2015-02-05 19:40:32 by jiji851
[MS] [已完结]Material studio 6.1 无法导入模型(球棍) (0/997) Marsxt 2015-02-05 2015-02-05 15:23:02 by Marsxt
[Vasp&Me ] [已完结]小体系水分子MD计算参数怎样设置合适 (3/1087) 欧阳平平 2015-02-03 2015-02-05 13:14:25 by hakuna
[Vasp&Me ] [已完结]体相和表面做应变 (8/2338) 菲顶顶 2015-01-31 2015-02-04 21:38:22 by 菲顶顶
[MS] [已完结]Dmol3如何实现沿某一方向优化晶包 (4/828) 小虫_sang 2015-02-03 2015-02-04 21:06:15 by 小虫_sang
[热点前沿 ] 【求助】请教手动进行晶格常数的优化 (4/1647) identation 2011-01-12 2015-02-04 15:13:21 by 跑江湖的
相关版块跳转
查看