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[热点] 售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急 ELBZ6WwEaRj6 2026-11-06 刚刚
[Vasp&Me ] [已完结]请教VASP CI-NBE分析脚本的使用问题 (6/1915) wzbhit 2012-09-21 2012-09-24 14:46:42 by wzbhit
[Vasp&Me ] [已完结]如何实现体系的空穴或者电子掺杂的计算？ (3/3220) 子虚乌有5388 2012-09-23 2012-09-24 13:47:54 by 子虚乌有5388
[其他] [已完结]动力学半径？&热力学半径？ (3/1164) 603942846 2011-11-28 2012-09-24 13:22:26 by franch
[MS] [已完结]MS5.5安装求助 (0/277) maichel 2012-09-24 2012-09-24 11:55:23 by maichel
[MS] [已完结]在MS5.5中，哪个文件夹里能找到O或者是氧气分子的计算模型 (1/398) 凌爱波 2012-09-24 2012-09-24 11:19:45 by langxueyin
[Vasp&Me ] [已完结]GotoBLAS2 安装到text 报错，求高手支援 (0/573) feifei36 2012-09-24 2012-09-24 11:16:04 by feifei36
[资源] [已完结][关贴]帮忙下两篇关于范德华力的文献 (0/314) rainxin2008 2012-09-24 2012-09-24 10:35:28 by rainxin2008
[Vasp&Me ] [已完结]SSH无法登录 (5/712) niuxiaoqi721 2012-09-23 2012-09-24 09:21:16 by niuxiaoqi721
[MS] [已完结]CASTEP在计算是出现问题啦，求大侠帮忙啊。。。    ( 1 2 ) (13/4197) 632280562 2012-03-11 2012-09-24 06:40:16 by nan1026feng
[资源] [已完结]求文献:Visible light-induced degradation of methylene blue on S-doped TiO2 (0/266) cosfrist 2012-09-23 2012-09-23 20:23:25 by cosfrist
[MS] [已完结]aggregate properties (0/266) hwceng0816 2012-09-23 2012-09-23 19:56:38 by hwceng0816
[MS] [已完结]finite temperatures 的解释 (3/559) 浩之轻扬 2012-09-23 2012-09-23 16:33:21 by fzx2008
[MS] [已完结]如何准确快速将原子移动到中心 (2/1303) w76990480 2012-09-23 2012-09-23 14:47:52 by w76990480
[MS] [已完结]硅灰石CaSiO3建模求助 (4/1013) pumf 2011-11-23 2012-09-23 13:33:57 by zhangzhikun
[MS] [已完结]quasi-harmoni capproximation 对于熔点以上还适用吗？ (1/550) hwceng0816 2012-09-22 2012-09-23 13:30:54 by souledge
[MS] [已完结]弹性常数计算 (2/715) 嗨，大家好 2012-05-03 2012-09-23 11:58:01 by alyssadong
[Vasp&Me ] [已完结]很奇怪的石墨烯DOS，请大家帮忙看看    ( 1 2 ) (13/3077) AesNaegea 2012-07-05 2012-09-23 06:05:52 by chuanghua304
[MS] [已完结]关于AlGaN/GaN的能带图分析 (2/3020) yiyu1006 2012-05-11 2012-09-22 18:00:27 by pengliusss
[Vasp&Me ] [已完结]请教：截断能为什么是409这种奇怪的数字？为什么要交代未成对电子数Ns？ (9/1763) cenwanglai 2012-09-21 2012-09-22 17:02:09 by cenwanglai
[Vasp&Me ] [已完结]vasp 计算Fe dzx 态的电荷分布？ (0/328) gfei2008 2012-09-22 2012-09-22 16:05:13 by gfei2008
[Vasp&Me ] [已完结]VASP5.2光学性质 (2/875) x夏日的约定 2012-09-21 2012-09-22 09:22:24 by x夏日的约定
[MS] [已完结]超胞大小的变化会影响最终的禁带宽度结果吗 (0/948) guardian_qq 2012-09-21 2012-09-21 23:47:52 by guardian_qq
[MS] [已完结]求助，如何利用Dmol进行单分子计算，导入的分子结构是什么格式， (0/329) lilanyu 2012-09-21 2012-09-21 22:14:17 by lilanyu
[QE(Pwsc ] [已完结]请问这个电子云图是什么软件显示的 (6/2419) handsome_yj 2012-09-19 2012-09-21 16:55:34 by huazhorg
[Vasp&Me ] [已完结]openmpi安装问题，需要帮助！ (0/513) happyfishs 2012-09-21 2012-09-21 16:32:00 by happyfishs
[Vasp&Me ] [已完结]DOS图读出的带隙值比带图中的大 (2/1632) xx2008 2012-09-21 2012-09-21 15:16:06 by langxueyin
[Vasp&Me ] [已完结]VASP计算磁性 (3/660) mengfc 2012-09-19 2012-09-21 09:15:39 by jghe
[其他] [已完结]系统问题 (1/504) xmr0125 2012-09-17 2012-09-21 08:08:20 by xmr0125
[Vasp&Me ] [已完结]算DOS时出错    ( 1 2 ) (15/3990) thelrgbird 2011-10-04 2012-09-21 07:22:53 by hs0218
[其他] [已完结]请教一个石墨烯纳米带的问题 (8/1460) mengfc 2012-09-18 2012-09-20 21:20:10 by tiaozaoququ
[MS] [已完结]求教！关于DMol和CASTEP计算晶体和含表面的平板模型的区别 (评阅-3) (1/805) 月只蓝 2012-09-14 2012-09-20 21:19:01 by yourne
[Vasp&Me ] [已完结]表面的弛豫问题 (1/497) lyylyy1 2012-09-17 2012-09-20 21:11:40 by yourne
[Vasp&Me ] [已完结]差分电荷密度图 (1/1239) liuqun 2012-09-20 2012-09-20 20:31:08 by wenzhiqin
[MS] [已完结]MS5.5计算金属掺杂ZnO后不能分析各元素的态密度 (1/744) 菁菁亮 2012-09-19 2012-09-20 20:16:07 by wenzhiqin
[Vasp&Me ] [已完结]一般文献中提到的k点是指静态计算还是DOS计算 (5/1336) hyff0809 2012-09-10 2012-09-20 20:11:59 by hyff0809
[MS] [已完结]MS6.0 for Win抢先共享，本人亲测，绝对可用（115网盘下载） (7/2793) c5xiaoyi 2012-04-28 2012-09-20 17:36:37 by 搁浅蛟
[MS] [已完结]怎么用第一性原理计算肖特基势垒 (0/1028) 晓阳轻轻 2012-09-19 2012-09-20 17:07:41 by 晓阳轻轻
[Siesta& ] [已完结]求助两个问题，一个是siesta如何固定键长以及高对称性分子的建模 (0/571) minmin_0082003 2012-09-18 2012-09-20 17:07:24 by minmin_0082003
[Vasp&Me ] [已完结][关贴]vasp 分子动力学具体步骤和相关参数设置 出错例子分析 (0/1809) wz5409025 2012-09-18 2012-09-20 17:06:57 by wz5409025
[MS] [已完结]CASTEP氧空位带电荷问题如何设置 (2/1913) P201102016 2012-09-20 2012-09-20 16:45:15 by sunyang1988
[MS] [已完结]Gateway的疑惑 (4/1054) fengyu9519 2012-09-18 2012-09-20 16:12:24 by lvyan0309
[其他] [已完结]Elsevier投稿问题 (2/1411) fengyu9519 2012-09-19 2012-09-20 16:10:42 by lvyan0309
[MS] [已完结]我用Dmol3算能量，根据公式计算出的表面能，有正有负，负值是不稳定面么？ (6/3209) coffey7835 2012-04-30 2012-09-20 15:47:28 by aprilaj
[Abinit] [已完结]金属酶抑制剂求助 谢谢 (0/370) 红色石头6739 2012-09-20 2012-09-20 15:23:37 by 红色石头6739
[MS] [已完结]求助，这是什么问题，搞不清楚了，好久没弄好，来求助高人了 (5/1130) wangjing8330 2011-12-16 2012-09-20 11:44:32 by nwpuxu
[MS] [已完结][关贴]关于Gd元素的MS模拟几何优化的问题 (0/626) qqabmqqabm 2012-09-20 2012-09-20 11:39:17 by qqabmqqabm
[MS] [已完结][关贴]MS中gulp计算声子谱出错 (0/1080) hy218hy218 2012-09-20 2012-09-20 10:52:55 by hy218hy218
[其他] [已完结]Mn 的电子排布问题 (3/1752) emandrei 2012-09-19 2012-09-20 10:17:20 by mokangxin
[MS] [已完结]求助Materials-studio软件 (3/550) 飘梦飞 2012-09-19 2012-09-20 10:01:27 by 飘梦飞
[MS] [已完结]焙烧后的水滑石--XRD图分析 (3/1919) good---apple 2012-09-18 2012-09-20 09:59:23 by yangyuqi
[Vasp&Me ] [已完结]使用ifort+MKL编译VASP，出错信息却是gfortran    ( 1 2 ) (11/3406) gleerat 2012-07-24 2012-09-20 09:13:37 by onion2440
[其他] [已完结]什么软件能够在1x1原胞基础上扩大自动得到2x2或更大原胞的原子坐标？ (4/1054) ffzx 2012-04-07 2012-09-20 08:10:32 by cast510
[Vasp&Me ] [已完结]焓计算的问题H=E-PV (2/1550) enola 2012-05-17 2012-09-20 05:52:22 by enola
[MS] [已完结]请问投中国化学，彩图是多少钱? (2/401) lifeycc 2012-08-08 2012-09-19 22:02:51 by lifeycc
[MS] [已完结]用实验验证扩散系数 (0/322) huangshuang1 2012-09-19 2012-09-19 20:21:01 by huangshuang1
[Wien2k& ] [专家] [已完结]ELK计算严重不收敛～    ( 1 2 ) (10/2820) souledge 2011-11-10 2012-09-19 20:01:14 by cast510
[Vasp&Me ] [已完结]求公式 (0/239) lizhiyi1017 2012-09-19 2012-09-19 17:14:24 by lizhiyi1017
[Vasp&Me ] [已完结]vasp计算中报错 collective abort of all ranks (1/618) Tea_Candy 2012-09-15 2012-09-19 16:39:59 by hakuna
[Siesta& ] [已完结][关贴]siesta纳米管吸附了后能量不收敛？ (0/299) zhy54zhy 2012-09-19 2012-09-19 12:09:00 by zhy54zhy
[Vasp&Me ] [已完结]berry phase 参考态    ( 1 2 3 4 ) (35/2653) tuhaidan 2012-05-23 2012-09-19 11:28:20 by iamikaruk
[Siesta& ] [已完结]自旋轨道耦合 (2/743) 木愚 2012-07-26 2012-09-19 10:52:12 by rain_yu
[Vasp&Me ] [已完结]VASP计算任务掉了，接着计算如何改INCAR (6/2600) yhailing 2012-09-16 2012-09-19 09:04:29 by wangziyan3
[MS] [已完结]怎么用第一性原理计算的结果计算欧姆接触的肖特基势垒 (5/2261) 晓阳轻轻 2012-09-18 2012-09-19 08:49:53 by 晓阳轻轻
[Vasp&Me ] [已完结]表面吸附，计算路径不同，对应不同的结果 (5/1311) Prettyswan 2012-09-17 2012-09-19 06:23:47 by hakuna
[Vasp&Me ] [已完结]各位帮忙看看评审人的这个问题是什么意思 (1/373) maliangcai 2012-09-18 2012-09-19 06:13:57 by hakuna
[Vasp&Me ] [已完结]VASP：电子步收敛问题 (3/2089) gougou531 2011-11-14 2012-09-19 06:00:27 by hchuanqi
[QE(Pwsc ] [已完结]介电常数张量的相关概念 (0/2618) tangosnow 2012-09-19 2012-09-19 03:20:19 by tangosnow
[MS] [已完结]ms采用网关提交任务 (0/426) zhouxing1002 2012-09-18 2012-09-18 10:00:11 by zhouxing1002
[其他] [已完结]图片不能上传 (0/283) huangshuang1 2012-09-18 2012-09-18 09:06:58 by huangshuang1
[Wien2k& ] [已完结]Wien2k编译错误 (1/715) jyj20090101 2012-09-18 2012-09-18 04:54:17 by jyj20090101
[MS] [已完结]求教：势场输出 (0/278) tyabc 2012-09-18 2012-09-18 04:20:22 by tyabc
[MS] [已完结]AC模拟盒中有水和聚合物，水用COMPASS力场，聚合物用PCFF力场,这样有问题么 (2/1118) huangshuang1 2012-09-13 2012-09-17 21:34:46 by huangshuang1
[其他] [已完结]关于 碘 的基组怎么写 用GS (6/1173) juty136 2012-09-13 2012-09-17 19:03:17 by juty136
[MS] [已完结]大家来帮忙看下这个态密度图 (4/1666) jiaopeng8253 2012-03-14 2012-09-17 18:24:03 by 贺仪
[MS] [已完结]求助 怎么回复审稿意见 (0/466) jiaopeng8253 2012-09-11 2012-09-17 18:23:52 by jiaopeng8253
[Vasp&Me ] [已完结]phonopy计算Ag2O声子谱出现错误 (0/511) yuyu8602 2012-09-17 2012-09-17 17:57:28 by yuyu8602
[MS] [已完结]γ-MnO2中Mn-O键平均键长 (0/482) 催化达人 2012-09-17 2012-09-17 17:20:07 by 催化达人
[Wien2k& ] [已完结]电子密度的时候点xlapw5出现DIR wrong (2/675) dianmao727 2012-07-17 2012-09-17 17:04:33 by shichangxi
[MS] [已完结]MS布里渊区 (3/1796) shmilylxc 2012-09-17 2012-09-17 16:56:56 by huangll99
[MS] [已完结]求分享用materials-studio做热力学性质计算的例子 (1/2080) kong我就是我 2012-09-15 2012-09-17 13:03:35 by xjliu
[MS] [已完结]建模成功若将其转化为初晶胞后出现的原子数比例不对的现象 (9/1262) xy8711488 2012-09-11 2012-09-17 10:48:05 by xy8711488
[MS] [已完结]请问怎么又CASTEP计算金属团簇模型 (1/784) wzffighting 2012-09-15 2012-09-17 10:18:30 by missu001
[MS] [已完结]求助 怎么回复审稿意见 (0/417) jiaopeng8253 2012-09-17 2012-09-17 09:47:23 by jiaopeng8253
[MS] [已完结]如何获得一系列小分子的拓扑参数，用于QSAR (3/859) Dream-weaver 2012-09-15 2012-09-17 09:45:52 by Dream-weaver
[MS] [已完结]如何去掉由MS搭建晶胞中的一个原子    ( 1 2 ) (12/4962) chengliping 2011-11-03 2012-09-17 07:54:45 by qqfd
[资源] [已完结][关贴]求文献 (0/237) limme 2012-09-16 2012-09-16 23:39:23 by limme
[Vasp&Me ] [已完结]知道x,y,怎么求z    ( 1 2 ) (11/1467) hy1987007 2012-09-16 2012-09-16 20:29:30 by hy1987007
[Vasp&Me ] [已完结]紧急求助，急，急 (4/664) guodonglin 2012-09-14 2012-09-16 19:20:26 by future_wl
[MS] [已完结]GIBBS程序可以做热力学计算吗？ (4/1190) hwceng0816 2012-08-11 2012-09-16 13:35:21 by kervinzhao
[MS] [已完结]各位大侠 求助 急啊 (0/352) alyssadong 2012-09-16 2012-09-16 09:50:34 by alyssadong
[其他] [已完结]选律问题 (0/296) 为学术科研提供� 2012-09-15 2012-09-15 22:08:56 by liailong
[Vasp&Me ] [已完结]MgLi2Al MgLiAl2结构 (6/989) lizhiyi1017 2012-09-10 2012-09-15 16:42:02 by blablablu
[热点前沿 ] [已完结]弹性常数误差很大和自旋有关系吗 (0/413) janet2012222 2012-09-15 2012-09-15 15:12:20 by janet2012222
[Siesta& ] [已完结]qsub提交并行siesta不成功，求助 (1/4248) sic029 2012-09-07 2012-09-15 14:24:17 by redsnowolf
[MS] [已完结]十金币求Te单质的原子坐标 (2/352) snowhitsnow 2012-09-14 2012-09-15 09:24:58 by anlen0615
[Vasp&Me ] [已完结]求结构 (0/221) lizhiyi1017 2012-09-15 2012-09-15 08:32:18 by lizhiyi1017
[MS] [已完结]求解discovery studio同源建模生成模型那步出错 (0/914) ljy1986 2012-09-14 2012-09-14 23:35:26 by ljy1986
[Vasp&Me ] [已完结]Fe单原子赝势测试？    ( 1 2 ) (10/1879) niuxiaoqi721 2012-08-09 2012-09-14 14:51:36 by niuxiaoqi721
[Vasp&Me ] [已完结]VESTA手册中有一句死活没看懂。 (0/490) dyc_2008 2012-09-14 2012-09-14 13:46:47 by dyc_2008
[Vasp&Me ] [已完结]能带计算 KPOINTS (0/866) fjfuzhou 2012-09-14 2012-09-14 11:29:28 by fjfuzhou
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