²é¿´: 514  |  »Ø¸´: 2

amanda0_0ma

гæ (СÓÐÃûÆø)

[½»Á÷] ÈçºÎÔËÓÃAIMALLÅж¨ÌåϵÄÚÊÇ·ñ´æÔÚÇâ¼ü ÒÑÓÐ2È˲ÎÓë

AIMÀíÂÛ½¨ÒéÓÃ8¸ö±ê×¼ÓÃÀ´Åж¨ÌåϵÄÚÊÇ·ñ´æÔÚÇâ¼ü£¬ÄÄλ¸ßÈË¿ÉÒÔÏêϸ½éÉÜÏÂÔËÓÃAIMALLÔõô·ÖÎöSUMÎļþ£¬²¢Óõõ½µÄÄÄЩ²ÎÊýÀ´¸ù¾Ý8¸ö±ê×¼Åж¨ÌåϵÄÚÊÇ·ñ´æÔÚÇâ¼ü£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

lxying

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
²Î¼ûÎÄÏ×
J Phys Chem, 1995, 99:9747-9754
J Phys Chem A, 1998, 102:1873-1878
Ã÷Ìì»á¸üºÃ£¡
2Â¥2012-01-26 15:03:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sobereva

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

±¾ÈËÒÑÓÀ¾ÃÀ뿪Сľ³æ


¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÔÚJ. Phys. Chem. A 2004, 108, 10865-10872ÖÐÔ­ÏÈ8¸ö±ê×¼Òѱ»¼ò»¯ÎªÁ½¸ö¡£×ÔÐÐÕÒÊä³öÎļþÖжÔÓ¦ÏîÈ¥±È½Ï¼´¿É¡£Èç¹ûÏÓAIMALLÊä³öÐÅϢ̫¶àÌ«ÂÒ£¬¿ÉÒÔÓÃMultiwfnÈ¥·ÖÎö£¬Êä³öÐÅÏ¢Çå³þµÃ¶à¡£
3Â¥2012-01-26 16:19:32
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ amanda0_0ma µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] ÎÒ¾ÍÊÇÉêÇëÒ»¸öÃæÉÏÏîÄ¿¶øÒÑ£¬ÕâÆÀÉóÒâ¼ûÊǰ´ÕÕ½ÜÇàµÄÌõ¼þÆÀµÄ°É£¿ +6 gouxfjh 2026-08-28 8/400 2026-08-29 08:32 by foolishmani
[½Ìʦ֮¼Ò] ÊÛSCI-T0PÎÄÕ£¬ÎÒ:8O.5.5.1.O.54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 ASdOkHsho7FD 2026-08-28 6/300 2026-08-29 07:46 by gy1nBQXYQJqL
[»ù½ðÉêÇë] ͶƱ:  ÓжàÉÙÈËÊǽñÌì²éϵͳ֪µÀ½á¹ûµÄ£¿ +16 °®¿´ÊéµÄ¿ÉÀÖ 2026-08-26 18/900 2026-08-29 07:32 by winsaint
[»ù½ðÉêÇë] Ϊʲô×ÊÖúÊý¸÷´ó¸ßУ¶¼´´Ð¸ߣ¬×Ô¼ºÉêÇëÔõô¾ÍÕâôÄÑ +12 Kittylucky 2026-08-27 13/650 2026-08-29 00:04 by superceng
[»ù½ðÉêÇë] ϵͳ²é²»µ½ +11 ¶­°Ëǧ 2026-08-26 11/550 2026-08-28 18:06 by Leogzhya
[»ù½ðÉêÇë] ÓÐûÓÐÈÔûÊÕµ½ÐÅÏ¢µÄ +3 µÂÉÐÖÐÐÐ 2026-08-27 3/150 2026-08-28 15:24 by rongshuxia
[»ù½ðÉêÇë] Ôõô²é°¡ +6 huang1991js 2026-08-26 6/300 2026-08-28 08:42 by winsaint
[»ù½ðÉêÇë] ÄÄλ¸ßÈËÖÐÁË£¬°Ñ²éѯµ½µÄ½ØÍ¼Ìù³öÀ´ÈÃÎÒ¿´¿´£¬ÈÃÎÒ³¤³¤¼ûʶ +5 yuleib84 2026-08-26 6/300 2026-08-28 00:02 by yudaoqian88
[»ù½ðÉêÇë] ¿´°åÉÏÕâô¶àÖеģ¬ÓеãÏñ50ÈËȺÀï49¸öÈ˶¼ÊÇÆ­×ÓµÄÄÇÖָоõ¡­¡­ +5 a089 2026-08-26 6/300 2026-08-27 14:05 by jonewore
[»ù½ðÉêÇë] Ôõô¿´Çà»ùÖÐÁËûÓа¡ +5 Ò¶¾Å΢ 2026-08-26 5/250 2026-08-27 10:35 by l_zh2008
[»ù½ðÉêÇë] ÎÒ²»Àí½â£¡ +15 Edward_pc 2026-08-26 23/1150 2026-08-26 20:34 by zzuzxg
[»ù½ðÉêÇë] 2026ÄêµÄ¹ú¼ÒÉç¿Æ»ù½ðÏîĿͨѶÆÀÉóµÄйæÔòÓëж¯Ïò¡¢ÐÂÌôÕ½ +7 process2012 2026-08-23 10/500 2026-08-26 19:23 by hmhminy
[»ù½ðÉêÇë] Ϊʲô¹ú×ÔÈ»²»ÄÜÖ±½Ó¹«²¼ +4 bjdxyxy 2026-08-26 4/200 2026-08-26 13:12 by qingmu1201
[»ù½ðÉêÇë] ϵͳ½ø²»È¥ +4 yanglien 2026-08-26 5/250 2026-08-26 11:10 by wenfengw83
[»ù½ðÉêÇë] ¹úºÏ¿É²éÁË +3 paperzjh 2026-08-26 3/150 2026-08-26 10:41 by LemmonTr
[»ù½ðÉêÇë] ½ñÌìÎñί»á¿ªÍêÁË£¬Ã÷Ìì³ö½á¹ûÂð +19 angus9576 2026-08-25 23/1150 2026-08-26 10:03 by zp519
[Ö°³¡ÈËÉú] ѧÉúײ¼û¸¨µ¼Ô±ËÍÍâÂô£¬µÚ¶þÌìÈ«°à¶¼³ÁĬÁË +3 ¾¨ÓãÈÚ½ð_Õã½­_É 2026-08-22 3/150 2026-08-26 09:01 by zzuzxg
[»ù½ðÉêÇë] Å£À´£¡Ã×À´£¡ÃæÀ´£¡ +8 beefly 2026-08-26 8/400 2026-08-26 08:37 by xuzhipiao
[»ù½ðÉêÇë] Èç¹û´Ë¿ÌÄãÕýÔÚΪ¹ú»ù¸Ðµ½½¹ÂÇ£¬²»·ÁÀ´ÌýÌýÕâÊס¶»ù½ðÖ®Íâ¡· +8 scalable 2026-08-24 8/400 2026-08-25 12:52 by jnhyjjm
[»ù½ðÉêÇë] ûÓÐÈκÎÏûÏ¢-ÊDz»ÊǾÍÁ¹ÁË +9 ͼÀ²Í¼À² 2026-08-24 10/500 2026-08-25 11:59 by ÄϺ£Ð¡¸ç
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û