Znn3bq.jpeg
²é¿´: 963  |  »Ø¸´: 5
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

jugengfans

½ð³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿µÚÒ»ÐÔÔ­ÀíµÄ·Ö×Ó¶¯Á¦Ñ§£¬castep£¬dmol,Vasp¸ÃÑ¡Äĸö£¿

ĿǰÎÒÃǽÌÑÐ×éÓÐÈýÖÖÈí¼þ£¬ÒÔǰһֱÊÇ×öDFT¼ÆËãµÄ£¬ÏÖÔÚÏ뿼ÂǼÓһЩ¶¯Á¦Ñ§µÄÐÔÖÊÔÚÀïÃæ£¬ÄÇô£¬ÇëÎÊ´ó¼ÒÔÚѧÊõȦÄÚÄĸöÈí¼þµÄ¼ÆË㾫¶ÈºÍÈÏͬ¶È±È½Ï¸ß£¿ÎÒÖªµÀcastepºÍvasp¶¼Äܹ»×ö·Ö×Ó¶¯Á¦Ñ§£¬²»¹ýËٶȷdz£µÄÂý£¬ÓÐʱºòÓü¯ÈºÒ²Ëã²»¶¯£¬¶ødmolÓõ¥»úÅÜÒ²ÄÜÅܵÄÂù¿ì¡£µ«ÊÇÎÒÔÚaip  apsµÈÍøÕ¾ÉÏÃæÃ»Ôõô¿´µ½ÓÐÓÃDmol×ö·Ö×Ó¶¯Á¦Ñ§µÄÎÄÕ£¬ÊDz»ÊÇÒòΪDmolµÄ¿É¿¿ÐԺͼÆËã·½·¨±ÈǰÁ½ÕßÒªµÍµÄ¶à°¡£¿ÕæµÄ²»ÄÜÓÃËüÀ´Ñо¿¶¯Á¦Ñ§ÐÔÖÊô£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

alwens

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

ÀÏľ³æ

¡ï ¡ï ¡ï
lei0736(½ð±Ò+3,VIP+0):лл 4-20 16:38
cpmd £¬Ãâ·Ñ¡£

»ù±¾Ô­Àí¶¼ÊÇ»ùÓÚcarºÍparrinello ÔÚ1985 prlÌá³öµÄcpmdÀíÂÛ
ÍòÀïϦÑô½õ±³¸ß ·­ÉíÓ̺޶«ÑóС Ì«¹«Ôõµö£¿
3Â¥2009-04-20 10:23:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 6 ¸ö»Ø´ð

nh13

ľ³æ (ÕýʽдÊÖ)

¡ï ¡ï
lei0736(½ð±Ò+2,VIP+0):лл 5-3 17:51
DmolµÄMDºÜ²î£¬»ù±¾Ã»ÈËÓá£
4Â¥2009-04-30 14:06:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jugengfans

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by nh13 at 2009-4-30 14:06:
DmolµÄMDºÜ²î£¬»ù±¾Ã»ÈËÓá£

ÄÜ˵˵ÊÇÔ­Òòô£¿
6Â¥2009-05-07 13:37:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] µç×ÓÐÅÏ¢270Çóµ÷¼Á +7 terminal469 2026-04-07 7/350 2026-04-08 08:48 by tt19890111
[¿¼ÑÐ] 288»·¾³×¨Ë¶,Çóµ÷²ÄÁÏ·½Ïò +35 lllllos 2026-04-04 39/1950 2026-04-07 23:24 by Ò»Ö»ºÃ¹û×Ó?
[¿¼ÑÐ] ¼ÆËã»ú11408 287 Çóµ÷¼Á +3 LiLe5 2026-04-07 3/150 2026-04-07 23:15 by shanqishi
[¿¼ÑÐ] 259Çóµ÷¼Á +5 ¾Í°®³ÔÍÁ¶¹Ñ½Ñ½ 2026-04-07 5/250 2026-04-07 22:40 by JourneyLucky
[¿¼ÑÐ] µ÷¼Á +4 mcbbc 2026-04-06 5/250 2026-04-07 12:33 by upczlm1989
[¿¼ÑÐ] 319·Ö085702°²È«¹¤³ÌÇóµ÷¼Á +6 rious 2026-04-05 6/300 2026-04-07 09:42 by jp9609
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤363ÇóÍÆ¼ö +11 zh096 2026-04-04 11/550 2026-04-06 19:14 by guanxin1001
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +5 СÁõͬѧ߹߹ 2026-04-06 5/250 2026-04-06 18:34 by sherry_1901
[¿¼ÑÐ] Çóµ÷¼Áµ½²ÄÁÏ +5 ³Ì9915 2026-04-06 5/250 2026-04-06 15:21 by yulian1987
[¿¼ÑÐ] 0854Çóµ÷¼Á +4 assdll 2026-04-05 4/200 2026-04-06 12:29 by ÖзÉÔº¿Õ¹ÜѧԺÑ
[¿¼ÑÐ] 070300»¯Ñ§Ñ§Ë¶311·ÖÇóµ÷¼Á +11 Áº¸»¹óÏÕÖÐÇó 2026-04-04 13/650 2026-04-06 07:24 by houyaoxu
[¿¼ÑÐ] 308Çóµ÷¼Á +3 ÖÕ²»ËÆ´Óǰ 2026-04-05 3/150 2026-04-05 22:23 by hemengdong
[¿¼ÑÐ] 0860 Çóµ÷¼Á Ò»Ö¾Ô¸¹ú¿Æ´ó 348 ·Ö +3 WiiiP 2026-04-03 3/150 2026-04-05 17:43 by Ecowxq666£¡
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©¿Æ¼¼´óѧ²ÄÁϹ¤³Ì085601£¬Çóµ÷¼Á +17 cdyw 2026-04-02 18/900 2026-04-04 11:14 by w_xuqing
[¿¼ÑÐ] 280Çóµ÷¼Á +21 ¹¾ààÏþÏþ 2026-04-02 22/1100 2026-04-04 11:12 by Öí»á·É
[¿¼ÑÐ] 297Çóµ÷¼Á +11 ljy20040718£¡ 2026-04-03 13/650 2026-04-04 09:23 by À´¿´Á÷ÐÇÓê10
[¿¼ÑÐ] 387Çóµ÷¼Á +4 °®³ÔƬ¶¹ÍÁ 2026-04-03 5/250 2026-04-04 08:10 by °¶ÉϵÄÒ»ÌõÓã
[¿¼ÑÐ] »úеר˶297 +3 Afksy 2026-04-03 3/150 2026-04-03 14:24 by 1753564080
[¿¼ÑÐ] ²ÄÁÏ340·Öµ÷¼Á +7 ÏÄÒ¹Íí·ç_long 2026-04-02 9/450 2026-04-02 21:20 by dongzh2009
[¿¼ÑÐ] 275ѧ˶081000·þ´Óµ÷¼Áµ½ÆäËûרҵ£¬±£²»×¡±¾×¨ÒµÁË +7 һֻССˮţ 2026-04-02 8/400 2026-04-02 14:23 by alice-2022
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û