| ²é¿´: 615 | »Ø¸´: 2 | |||
loovfndÖÁ×ðľ³æ (ÖøÃûдÊÖ)
|
[ÇóÖú]
¡¾ÇóÖú¡¿¸ß˹¼ÆËãµçºÉʱ£¬Ê²Ã´·½·¨¼ÆËãµÄ¸ü×¼È·Ð©ÄØ£¿ÓÐʲô½ç¶¨·½·¨Âð£¿
|
|
ͻȻÏëµ½Õâ¸öÎÊÌ⣬´ó»ïÓÐľÓÐÕâ·½ÃæµÄ¾Ñé¡£ ÎÒÊÔÁËÒ»¸öÌåϵ£¬ÓÃb3lyp/6-31gÓÅ»¯½á¹¹ºó£¬ÓÃb3lyp/6-31gºÍHF/6-31G¼ÆËã¸ÃÌåϵµÄµçºÉ·Ö²¼¡£·¢ÏÖHF/6-31G¸üÄÜ·ûºÏʵÑéµÄÍÆ¶Ï¡£Õâ¾ÍÀ´ÁËÒÉ»óÁË£¬°´ËµHF¼ÆËãµÄ¼òµ¥Ð©°¡¡£»ùº¯ÊýÓÐûÓнøÒ»²½Ó°Ï죬ÎÒ»¹ÔÚ×öÕâ·½ÃæµÄ¼ÆËã¡£ [ Last edited by loovfnd on 2011-12-14 at 21:17 ] |
» ²ÂÄãϲ»¶
´óÍåÇø´óѧ£¨³ï£©ÁõÌì»Ô¿ÎÌâ×éÕÐÊÕ²©Ê¿Éú£¨ÓëÖÐɽ´óѧÎïÀíѧԺÁªºÏÅàÑø£©
ÒѾÓÐ16È˻ظ´
PbSÁ¿×ÓµãÈçºÎÈ·¶¨Å¨¶È
ÒѾÓÐ11È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ221È˻ظ´
ÒÑÖªÃæÉϹÒÁË£¬Ð¡Ñ§Ð£ÊµÑé·½ÏòÎÞÆ½Ì¨£¬¸Ð¾õÌ«ÄÑÁË
ÒѾÓÐ26È˻ظ´
´óÍåÇø´óѧÁõÌì»Ô¿ÎÌâ×éÕÐÊÕ2026¼¶²©Ê¿Éú£¨ÓëÖÐɽ´óѧÎïÀíѧԺÁªºÏÅàÑø£©
ÒѾÓÐ22È˻ظ´
ÇóÖú¸÷λ´óÀУ¬ÇòÇòÁË£¬ÔÚÕâ¿ÆÈøÍ·
ÒѾÓÐ0È˻ظ´
PbSÁ¿×Óµã×ÏÍâÎüÊÕ
ÒѾÓÐ0È˻ظ´
±ÈÀûʱ³ãë´óѧÓë¹ú¼ÒÁôѧ»ù½ðί¹²Í¬×ÊÖú²©Ê¿Ñо¿ÉúCSC-KU Leuven PhD Scholarship
ÒѾÓÐ0È˻ظ´
Â×¶Ø´óѧѧԺBenjamin Moss²©Ê¿ÕÐÊÕÈ˹¤ÖÇÄÜ¡¢Ôλ¹âÆ×¡¢´ß»¯Ïà¹Ø26Ä격ʿÉú
ÒѾÓÐ11È˻ظ´
Öйú¿ÆÑ§Ôº³É¶¼É½µØÔÖº¦Óë»·¾³Ñо¿Ëù2026ÄêÌØ±ðÑо¿ÖúÀí£¨²©Ê¿ºó£©ÕÐÆ¸ÆôÊÂ
ÒѾÓÐ0È˻ظ´
ÕÐÉú²ÄÁÏÓ뻯¹¤¡¢»·¾³¿ÆÑ§µ÷¼ÁÑо¿Éú
ÒѾÓÐ5È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
¸ß˹¼ÆËã΢¹Û¶¯Á¦Ñ§Ñо¿-¼ÆËã½á¹û£ºÄæ·´Ó¦ËÙÂʳ£Êý´óÓÚÕý·´Ó¦ËÙÂʳ£Êý ÊÇ·ñÕý³£
ÒѾÓÐ14È˻ظ´
¸ß˹¼ÆËãµ¥µãÄܳö´í
ÒѾÓÐ7È˻ظ´
¸ß˹¼ÆËãÖÐzORA·½·¨ÊÇ·ñ¿ÉÒÔʹÓÃ
ÒѾÓÐ9È˻ظ´
¸ß˹¼ÆËã¹ý¶É̬ʱµÄÄÜÀÝ×ÜÊǸºÖµ
ÒѾÓÐ13È˻ظ´
¸ß˹¼ÆËãÖÐÀë×ÓµçºÉµÄ´¦Àí
ÒѾÓÐ15È˻ظ´
¸ß˹ÖмüÉìËõÁ¦³£ÊýÓë¼ü½ÇÁ¦³£ÊýµÄ¼ÆËã
ÒѾÓÐ6È˻ظ´
Óøß˹09¼ÆËãµÄtddft·½·¨ÓÅ»¯¼¤·¢Ì¬³öÏÖÎÊÌâÈçºÎ½â¾ö£¿
ÒѾÓÐ15È˻ظ´
¡¾ÇóÖú¡¿¸ß˹¼ÆËãʱÎÞÔµÎÞ¹ÊÖжϵÄÎÊÌâ
ÒѾÓÐ8È˻ظ´
¡¾ÇóÖú¡¿¸ß˹MP2·½·¨¼ÆËãÄÜÁ¿µÄHFÄÜÁ¿ºÍMP2ÄÜÁ¿µÄÇø±ð£¿£¿£¿£¿
ÒѾÓÐ4È˻ظ´
¡¾ÇóÖú¡¿Çë½Ì¸ßÊÖ£¬ÈçºÎÓøß˹09µÄtddft·½·¨¼ÆË㼤·¢Ì¬
ÒѾÓÐ7È˻ظ´
¡¾ÇóÖú¡¿ÔõôÓøß˹03¼ÆËã·Ö×ӵľֲ¿µçºÉ·Ö²¼£¬Ôõô»æÖƾֲ¿µçºÉ·Ö²¼Í¼£¿
ÒѾÓÐ7È˻ظ´
¡¾ÌÖÂÛ¡¿¸ß˹¼ÆËãmullikenµçºÉÖµÓëÓлú»¯Ñ§½Ì²ÄÏà㣣¿
ÒѾÓÐ9È˻ظ´

necturnal
ͳæ (³õÈëÎÄ̳)
- Ó¦Öú: 4 (Ó×¶ùÔ°)
- ½ð±Ò: 266.5
- ºì»¨: 1
- Ìû×Ó: 38
- ÔÚÏß: 39.6Сʱ
- ³æºÅ: 534084
- ×¢²á: 2008-03-27
- רҵ: »¯Ñ§¶¯Á¦Ñ§
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
loovfnd(½ð±Ò+4): ·Ç³£¸Ðл 2011-12-15 14:18:55
loovfnd(½ð±Ò+4): ·Ç³£¸Ðл 2011-12-15 14:18:55
|
HFÊÇûÓп¼ÂÇcorrelation£¬ËùÒÔ²»±»¿´ÖØ¡£ ÎÒ²»ÖªµÀÄãËãµÄÊÇʲôµçºÉ£¬Èç¹ûÄãËãµÄÊÇmulikenµçºÉ£¬Õâ¸öÊDz»Ì«ÄÜ˵Ã÷ÎÊÌâµÃ£¬ÓÐʱºò½á¹ûÊÇÍêÈ«²»make senseµÄ¡£ ½¨ÒéʹÓÃNBOµçºÉ£¬½á¹û»áÓÐÒâÒåµÄ¶à¡£ MulikenµçºÉµÄ»ù×éÓ°Ïì½Ï´ó£¬NBOµçºÉ»ù×éÓ°Ï죨ÓÐЩÈË˵ûÓÐÓ°Ï죬ÓÐЩÈË˵·Ç³£Ð¡£©£¬Äã¿ÉÒÔÊÔÊÔ¡£ NBOÄã¿ÉÒÔ¿¼ÂÇʹÓÃMP4·½·¨Ëã»òÕßÖ±½ÓÓÃÄãµÄB3LYP¡£ |
2Â¥2011-12-15 13:53:35
loovfnd
ÖÁ×ðľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 35 (СѧÉú)
- ¹ó±ö: 1.111
- ½ð±Ò: 14361.4
- É¢½ð: 236
- ºì»¨: 4
- Ìû×Ó: 2790
- ÔÚÏß: 187Сʱ
- ³æºÅ: 219674
- ×¢²á: 2006-03-14
- רҵ: ÎïÀíÓлú»¯Ñ§

3Â¥2011-12-15 14:21:33














»Ø¸´´ËÂ¥