| ²é¿´: 1397 | »Ø¸´: 7 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
yiyixiao_945Òø³æ (СÓÐÃûÆø)
|
[½»Á÷]
¡¾ÇóÖú¡¿ÇëÎÊÓйØub3lypÓÅ»¯ open shell µÄ»ù̬½á¹¹£¨Ë«×ÔÓÉ»ùµ¥ÖØÌ¬»ù̬ÎÊÌ⣩ ÒÑÓÐ1È˲ÎÓë
|
||
|
ÎÒÒªÓÅ»¯Ò»¸öË«×ÔÓÉ»ùµ¥ÖØÌ¬»ù̬µÄ½á¹¹£¬Ê¹ÓÃub3lyp/6-31g*,Ëã³öµÄ½á¹ûºÍRb3lyp/6-31g*Ëã³öµÄ½á¹ûÄÜÁ¿£¬½á¹¹ÍêȫһÑù£¬µ«ÎÄÏ×±¨µÀ²»Ò»Ñù¡£ ²é×ÊÁÏ£¬ÓÐÈË˵Ҫ¼Ónosymm,µ«½á¹û»¹ÊÇÒ»Ñù¡£ÓÖÓÃguess=read geom=allcheck ½á¹ûÒ²Ò»Ñù¡£ »¹Óкü¸¸ö·Ö×ÓÒ²Óöµ½ÕâÖÖÇé¿ö£¬Õæ²»ÖªµÀÄÇЩÎÄÏ×µÄÊý¾ÝÊÇÔõôËã³öÀ´µÄ£¬Çë½Ì¸ßÊÖ£¬ÊDz»ÊÇ»¹Òª¼ÓÄÇЩ¹Ø¼ü´ÊµÈ£¿ |
» ²ÂÄãϲ»¶
»ùµ×STO,±¡Ä¤SRO£¬XRDÀïÃæµÄÕñµ´£¬ÊÇlaueÕðµ´»¹ÊÇkiessigÕñµ´? ÔõôÅжϣ¿
ÒѾÓÐ2È˻ظ´
BÇøÑ§Éúµ÷¼Á-À¼Öݽ»Í¨´óѧ²ÄÁÏ¿ÆÑ§Ó빤³ÌѧԺ
ÒѾÓÐ12È˻ظ´
ÎïÀíѧIÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ71È˻ظ´
ɽÎ÷´óͬ´óѧÎïÀíѧרҵ»¹Óе÷¼ÁÃû¶î£¬»¶Óµ÷¼Á£¡
ÒѾÓÐ13È˻ظ´
¹ðÁÖÀí¹¤´óѧÎïÀíѧרҵÕÐÊÕµ÷¼Á
ÒѾÓÐ17È˻ظ´
VASP µÄÒ»×é GPU / CPU »ù×¼²âÊԼǼ
ÒѾÓÐ0È˻ظ´
´ËÌùÒÑɾ³ý
ÒѾÓÐ7È˻ظ´
½òÀí¹¤´óѧ¾§Ìå²ÄÁÏÈ«¹úÖØµãʵÑéÊÒÁõºì¾ü½ÌÊÚ¿ÎÌâ×éÕÐÊÕ²©Ê¿ÉúÒ»Ãû
ÒѾÓÐ0È˻ظ´
¡¾Ô´´ÌÖÂÛ¡¿´Óµç×ÓÔ¼Êøµ½ÎïÖʱ༣ºÒ»Ì׿ɵü´úµÄ»·Ðδų¡¿Æ¼¼Ê÷
ÒѾÓÐ0È˻ظ´
¡¾·½°¸·ÖÏí¡¿µ¥»·´Å³¡+ÖáÐÄ¿ØÖÆ+ƫתµ¼³öµç×ÓÊøÔ¼ÊøÏµÍ³£¨¿ÉÐÐÐÔʵÑ飩
ÒѾÓÐ0È˻ظ´
» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
ÇóÖú3¸öÓÃ΢Æ×½âÎöµÄ½á¹¹
ÒѾÓÐ8È˻ظ´
ɨÃèµç¾µµÄ½á¹¹¡¢ÔÀí¼°Æä²Ù×÷ʹÓã¨ÒÑËÑË÷ÎÞÖØ¸´£©
ÒѾÓÐ551È˻ظ´
vasp¼ÆËã½çÃæ½á¹¹Ê±Ô×Ó³ÚÔ¥µÄÎÊÌâ
ÒѾÓÐ12È˻ظ´
ÈçºÎ˺ȡҶƬµÄ±íƤ½á¹¹
ÒѾÓÐ38È˻ظ´
chemical review 2012Äê×î½üµÄCore/Shell NanoparticlesµÄ×ÛÊö
ÒѾÓÐ42È˻ظ´
¸÷λ´óÏÀ£¬ÎÒ¿ÉÒÔÓÅ»¯½á¹¹£¬µ«Ö»ÒªÒ»¼ÆËãÆµÂʾͳöÏÖÏÂÃæµÄÎÊÌ⣿
ÒѾÓÐ4È˻ظ´
ÓÃDmolÓÅ»¯ÊÕÁ²µÄ½á¹¹£¬ÓÃvasp²»ÊÕÁ²£¿
ÒѾÓÐ9È˻ظ´
ÇëÎÊÄĸö»¯ºÏÎïµÄ½á¹¹ºÍÕâËĸö»¯ºÏÎïµÄ½á¹¹×î½Ó½ü
ÒѾÓÐ11È˻ظ´
·ÖÏíһƪJACSÐÂ×÷£¬¹ØÓÚcore/shell½á¹¹£¬¾§Ãæ¿ØÖÆÒÔ¼°µª²ôÔÓTiO2¿É¼û¹â´ß»¯
ÒѾÓÐ44È˻ظ´
¼¸ÆªÓйعó½ðÊônps¡¢core-shell¡¢ÒìÖʽáºÏ³É¡¢ÖƱ¸¡¢ÐÔÖÊ¡¢Ó¦ÓõÄChemical reviews
ÒѾÓÐ403È˻ظ´
NH4Cl½á¹¹ÓÅ»¯
ÒѾÓÐ6È˻ظ´
ÓйØJournal of the Taiwan Institute of Chemical EngineersµÄÉó¸åÆÚµÈÎÊÌâ
ÒѾÓÐ1È˻ظ´
îÑËá﮵ľ§Ðͽṹȷ¶¨
ÒѾÓÐ4È˻ظ´
µ¥ÈýÖØÌ¬ÄÜÁ¿¾ÓȻһÑù
ÒѾÓÐ13È˻ظ´
yiyixiao_945
Òø³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 366.5
- É¢½ð: 11
- Ìû×Ó: 147
- ÔÚÏß: 32.9Сʱ
- ³æºÅ: 859999
- ×¢²á: 2009-09-29
- רҵ: Óлú·Ö×Ó¹¦ÄܲÄÁÏ»¯Ñ§
3Â¥2010-11-05 22:34:35
fegg7502
ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)
ÎÞ
- ¼ÆËãÇ¿Ìû: 5
- Ó¦Öú: 20 (СѧÉú)
- ¹ó±ö: 13.133
- ½ð±Ò: 18804.3
- É¢½ð: 2753
- ºì»¨: 31
- ɳ·¢: 13
- Ìû×Ó: 7483
- ÔÚÏß: 590.2Сʱ
- ³æºÅ: 352334
- ×¢²á: 2007-04-22
- ÐÔ±ð: GG
- רҵ: ´ß»¯»¯Ñ§
- ¹ÜϽ: µÚÒ»ÐÔÔÀí
¡ï
yiyixiao_945(½ð±Ò+2):лл²ÎÓë
yiyixiao_945(½ð±Ò+2):лл²ÎÓë
| È·ÐÅÄãµÄ¶Ô³ÆÐÔÕýÈ·£¿»¹ÓоÍÊÇ×ÔÐý̬µÄÉèÖÃÒ²Ò»Ñùô£¿ |

2Â¥2010-11-05 17:22:01
ykwang
½ð³æ (ÕýʽдÊÖ)
- ¼ÆËãÇ¿Ìû: 5
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 3171.7
- ºì»¨: 1
- Ìû×Ó: 639
- ÔÚÏß: 386.4Сʱ
- ³æºÅ: 500302
- ×¢²á: 2008-02-13
- רҵ: ÀíÂۺͼÆË㻯ѧ
¡ï ¡ï
yiyixiao_945(½ð±Ò+2):лл²ÎÓë
dongdong3881(½ð±Ò+1):¶àлָµ¼ 2010-11-09 08:38:09
yiyixiao_945(½ð±Ò+2):лл²ÎÓë
dongdong3881(½ð±Ò+1):¶àлָµ¼ 2010-11-09 08:38:09
| ÕâÀàÎÊÌâÐèÒªÓùؼü×ÖGuess£¨ÈçGuess=AlterµÈ£©¸Ä±ä³õʼ²Â²â²ÅÄܽâ¾ö¡£ |

4Â¥2010-11-07 10:11:04
¡ï
yiyixiao_945(½ð±Ò+2):лл²ÎÓë
yiyixiao_945(½ð±Ò+2):лл²ÎÓë
|
Â¥Ö÷,ÄúºÃ! ÄúµÄÎÊÌâ½â¾öÁËÂð? Èç¹û½â¾öÁË¿ÏÇëÄú·ÖÏíÒ»ÏÂÄúµÄ½â¾ö·½·¨,ÎÒÒ²Óöµ½ÕâÑùµÄÎÊÌâÀ²! |
5Â¥2011-03-12 15:49:25













»Ø¸´´ËÂ¥
20