±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 663  |  »Ø¸´: 4

kmw.8668

Ö÷¹ÜÇø³¤

ÓÅÐ㣡£¡ÓÐľÓУ¡£¡£¡ÓÅÐ㣡£¡ÓÐľÓУ¡£¡£¡ÓÅÐ㣡£¡ÓÐľÓУ¡£¡£¡ÓÅÐ㣡£¡ÓÐľÓУ¡£¡£¡


[½»Á÷] ÕâÊÇÒ»ÖÖʲ÷áÑùµÄ¼ÆËã·½·¨£¿

×î½ü¿´ÎÄÏ×ÖÐÔÚ·ÖÎöÎü¸½·Ö×ÓH2½âÀëʱÓõ½Ò»ÖÖ·½·¨£ºThe nudged elastic band (NEB)method,ÕâÊÇÒ»ÖÖʲ÷áÑùµÄ·½·¨£¿¾ßÌå¸ÃÔõÑùÓ¦ÓÃÄØ£¿Çë´ó¼Ò°ï°ï棡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
franch(½ð±Ò+2): лл»ØÌû½»Á÷ 2011-08-30 19:24:05
kmw.8668(½ð±Ò+2): лл£¬ÎÒÔÚÍøÉϲéÁË¡£¡£¡£ 2011-08-31 09:58:19
ÍøÉÏÒ»ËÑÒ»¶Ñ¡£
Ä㻹µÃ¿¿×Ô¼º£¬ Õâ¸ö·½·¨»¹ÊǺÜÂé·³µÄ£¬ ÐèÒªÒ»¶¨¾­Ñé¡£
2Â¥2011-08-30 17:02:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cavediger

ר¼Ò¹ËÎÊ

ÓÅÐ㣡£¡ÓÐľÓУ¡£¡£¡ÓÅÐ㣡£¡ÓÐľÓУ¡£¡£¡ÓÅÐ㣡£¡ÓÐľÓУ¡£¡£¡ÓÅÐ㣡£¡ÓÐľÓУ¡£¡£¡


¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
kmw.8668(½ð±Ò+12): ·Ç³£¸Ðл£¬°ÑÉϴεÄδ¸øµÄ½ð±ÒÒ²²¹Éϰɡ£ 2011-08-31 17:53:59
zzy870720z(½ð±Ò+1): ллÌáʾ 2011-09-01 10:41:13
ÒýÓûØÌû:
1Â¥: Originally posted by kmw.8668 at 2011-08-30 16:34:44:
×î½ü¿´ÎÄÏ×ÖÐÔÚ·ÖÎöÎü¸½·Ö×ÓH2½âÀëʱÓõ½Ò»ÖÖ·½·¨£ºThe nudged elastic band (NEB)method,ÕâÊÇÒ»ÖÖʲ÷áÑùµÄ·½·¨£¿¾ßÌå¸ÃÔõÑùÓ¦ÓÃÄØ£¿Çë´ó¼Ò°ï°ï棡

ÕâÊÇVASPÀï×Ô´øµÄ°°µã»ò¹ý¶É̬ËÑË÷·½·¨£¬¿ÉÒÔ¿´¿´Õâ¸ö²ÄÁÏ£º
http://theory.cm.utexas.edu/henkelman/pubs/jonsson98_385.pdf
3Â¥2011-08-31 10:41:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

dujunhui

¶Ò»»¹ó±ö

ÓÅÐ㣡£¡ÓÐľÓУ¡£¡£¡ÓÅÐ㣡£¡ÓÐľÓУ¡£¡£¡ÓÅÐ㣡£¡ÓÐľÓУ¡£¡£¡ÓÅÐ㣡£¡ÓÐľÓУ¡£¡£¡


¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
Ö»ÄÜÔÚVASPÖÐÓÃô£¿CASTEPÀïÃæÓÐûÓÐÏàÓ¦·½·¨£¿
4Â¥2011-09-13 18:05:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ÒýÓûØÌû:
4Â¥: Originally posted by dujunhui at 2011-09-13 18:05:42:
Ö»ÄÜÔÚVASPÖÐÓÃô£¿CASTEPÀïÃæÓÐûÓÐÏàÓ¦·½·¨£¿

MSÀïÃæÓÐVAMP
5Â¥2011-09-14 09:51:01
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ kmw.8668 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼²©] 26É격 +4 ¼ÓÓͳ尡£¡ 2026-03-26 4/200 2026-03-31 22:42 by greychen00
[¿¼ÑÐ] µ÷¼Á +4 ºÃºÃ¶ÁÊé¡£ 2026-03-28 6/300 2026-03-31 20:35 by ºÃºÃ¶ÁÊé¡£
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸±±ÁÖʳƷÓëÓªÑø095500£¬301·Ö£¬ÒѹýÁù¼¶£¬ÓпÆÑо­Àú +3 ¿ìÀÖ´¢Ðî¹Þ 2026-03-31 3/150 2026-03-31 20:20 by plum
[¿¼ÑÐ] 070300»¯Ñ§Çóµ÷¼Á +12 С»ÆÑ¼±¦ 2026-03-30 12/600 2026-03-31 19:15 by 253863592
[¿¼ÑÐ] 070300»¯Ñ§354Çóµ÷¼Á +15 101´ÎÏ£Íû 2026-03-28 15/750 2026-03-31 17:58 by jp9609
[¿¼ÑÐ] 346Çóµ÷¼Á Ò»Ö¾Ô¸070303Óлú»¯Ñ§ +11 Âܲ·ìÀÇà²Ë 2026-03-28 12/600 2026-03-31 17:54 by xhai2011
[¿¼ÑÐ] ±¾¿Æ211°²È«¹¤³Ì£¬³õÊÔ290·Ö£¬Çóµ÷¼Á +3 2719846834 2026-03-28 3/150 2026-03-31 13:52 by ÈÈÇéɳĮ
[¿¼ÑÐ] 085600 295·ÖÇóµ÷¼Á +13 W55j 2026-03-30 15/750 2026-03-31 13:29 by ÍõÁÁ_´óÁ¬Ò½¿Æ´ó
[¿¼ÑÐ] 272Çóµ÷¼Á£¬½ÓÊÜ¿çרҵµ÷¼Á£¡ +3 ÏÐÓ㬠2026-03-31 3/150 2026-03-31 13:00 by Ìæ´úÆ·000
[¿¼ÑÐ] 266·Ö£¬Çó²ÄÁÏÏà¹Ø×¨Òµµ÷¼Á +10 ÍÛºôºßºôºß 2026-03-30 12/600 2026-03-31 11:00 by ÐÜÒ»µ¶
[¿¼ÑÐ] 269Çóµ÷¼Á +4 ÎÒÏë¶ÁÑÐ11 2026-03-31 4/200 2026-03-31 10:04 by cal0306
[¿¼ÑÐ] 08¹¤¿ÆÇóµ÷¼Á286 +5 tgs_001 2026-03-28 5/250 2026-03-31 08:18 by Ò»Ö»ºÃ¹û×Ó?
[¿¼ÑÐ] 290Çóµ÷¼Á +3 dfffsar 2026-03-29 3/150 2026-03-29 22:38 by ëë밢Ī2
[¿¼ÑÐ] 321Çóµ÷¼Á +7 è±Óñ~~ 2026-03-25 8/400 2026-03-29 06:41 by 544594351
[¿¼ÑÐ] 081200-314 +3 LILIQQ 2026-03-27 4/200 2026-03-28 09:41 by ±£»¤µØÇòÄãÎÒ×öÆ
[¿¼ÑÐ] Çóµ÷¼Á +4 Áã°Ë# 2026-03-27 4/200 2026-03-27 18:07 by yu221
[¿¼ÑÐ] ²ÄÁÏÇóµ÷¼Á +5 .m.. 2026-03-25 5/250 2026-03-27 11:08 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ÇóÇóÁËÊÕÏÂÎÒ°É£ 2026-03-26 4/200 2026-03-27 10:37 by zhshch
[¿¼ÑÐ] µ÷¼ÁÇóÊÕÁô +7 ¹ûÈ»ÓÐÎÒ 2026-03-26 7/350 2026-03-27 00:26 by wxiongid
[¿¼ÑÐ] µ÷¼Á +4 èÖèÖyoyo 2026-03-26 4/200 2026-03-26 20:43 by fmesaito
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û