| ²é¿´: 1107 | »Ø¸´: 4 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
[½»Á÷]
¡¾ÇóÖú¡¿ÇëÎÊÓÃCIS¼ÆË㼤·¢Ì¬£¬ÈçºÎ±£Ö¤Óõķ½·¨ÊÇÃܶȷºº¯Ñ½£¿£¿
|
|||
| ´óÏÀÃÇ£ºÎÒÔÚÎïÀíѧ±¨Öп´µ½Ò»ÆªÂÛÎÄ£ºÂÈÒÒÏ©ÔÚÍâµç³¡Ïµļ¤·¢Ì¬½á¹¹Ñо¿£¬×÷ÕßÓÃCIS-B3P86·½·¨¼ÆË㼤·¢Ì¬£¬ÇëÎÊ£ºÔÚ¸ß˹03°æÖв»ÊÇÖ»ÄÜÉèÖÃCIS/6-311G»ù×éÂð£¬Ôõô±£Ö¤ËüËùÓõķ½·¨¾ÍÊÇB3P86ѽ£¬ÎÒÔÚÊÔÑéÖÐÉèÖÃÈçÏ£º# B3P86/6-311G CIS(NState=9) Test£¬½á¹û¸ß˹03Êä³ö˵ÎҵĹؼü´Ê´íÎó£¬ÄÜÇë½Ì´ó¼Ò¸ÃÔõô±£Ö¤ÓõľÍÊÇB3P86£¨Ãܶȷºº¯ÖеÄÒ»ÖÖ£©£¬Âé·³´ó¼ÒÁË£¬Ð»Ð»ÄúÁË£¡ |
» ²ÂÄãϲ»¶
cifÇóÖúÏÂÔØ
ÒѾÓÐ1È˻ظ´
¸ßЧ΢ÄÉÃ×´¢ÄܲÄÁÏÓë²úÒµ»¯ÍƽøÊµÑéÊÒ ËÕÖÝ ÕÐÊÕ˶ʿÑо¿Éú£¨º¬µ÷¼Á£©
ÒѾÓÐ5È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ214È˻ظ´
¸ßЧ΢ÄÉÃ×´¢ÄܲÄÁÏÓë²úÒµ»¯ÍƽøÊµÑéÊÒ ËÕÖÝ ÕÐÊÕ˶ʿÑо¿Éú£¨º¬µ÷¼Á£©
ÒѾÓÐ0È˻ظ´
¸ßЧ΢ÄÉÃ×´¢ÄܲÄÁÏÓë²úÒµ»¯ÍƽøÊµÑéÊÒ ËÕÖÝ ÕÐÊÕ˶ʿÑо¿Éú£¨º¬µ÷¼Á£©
ÒѾÓÐ2È˻ظ´
»¯Ñ§»¯¹¤Ñ§Ôº ÕÐÊÕ»¯¹¤¡¢»¯Ñ§¡¢²ÄÁϵÈÏà¹Ø·½ÏòÑо¿Éú£¨Ñ§Ë¶¡¢×¨Ë¶¶¼Óе÷¼ÁÃû¶î£©
ÒѾÓÐ1È˻ظ´
¸ßЧ΢ÄÉÃ×´¢ÄܲÄÁÏÓë²úÒµ»¯ÍƽøÊµÑéÊÒ ËÕÖÝ ÕÐÊÕ˶ʿÑо¿Éú£¨º¬µ÷¼Á£©
ÒѾÓÐ0È˻ظ´
ÎÂÖÝ´óѧÐÂÄÜÔ´²ÄÁÏ΢¹ÛËÝÔ´¿ÎÌâ×éÕÐÊÕ2026¼¶²©Ê¿Ñо¿Éú£¨²ÄÁÏ¡¢»¯Ñ§·½Ïò£©
ÒѾÓÐ6È˻ظ´
²ÄÁÏÓ뻯¹¤ 323 Ó¢Ò»+Êý¶þ+Îﻯ£¬Ò»Ö¾Ô¸£º¹þ¹¤´ó ±¾È˱¾¿ÆË«Ò»Á÷
ÒѾÓÐ5È˻ظ´
26É격
ÒѾÓÐ2È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
¼ÆË㻯ѧÁìÓò£¨Ãܶȷºº¯½üËÆ£©µÄ¿ª´´ÕßClementi ½ÌÊÚ50ÄêÐÄѪ×ܽáµÄÖÐÎİæ
ÒѾÓÐ1974È˻ظ´
¡¾ÎÄÏ×ѧϰ¡¿Li,Na²ôÔÓZnO¿ÕѨµÄÔÓ»¯Ãܶȷºº¯¼ÆËã(PRB£¬2009)
ÒѾÓÐ21È˻ظ´
[ÇóÖú]£º¸ß˹ÖеÄCISÊÇ·ñÄܹ»ÓÅ»¯¿ª¿Ç²ãµÄ¼¤·¢Ì¬½á¹¹£¬ÀýÈçË«ÖØÌ¬£¬ËÄÖØÌ¬µÄ¼¤·¢Ì¬
ÒѾÓÐ8È˻ظ´
¡¾ÇóÖú¡¿º¬Ê±Ãܶȷºº¯¼ÆËã½ðÍŴص路¢Ì¬Êä³ö³ö´í
ÒѾÓÐ8È˻ظ´
¡¾ÌÖÂÛ¡¿Ãܶȷºº¯ÀíÂÛÓëѦ¶¨ÚÌ·½³ÌµÄ¹ØÏµ£¿
ÒѾÓÐ7È˻ظ´
¡¾ÇóÖú¡¿ÈçºÎ¼ÆËãµç×Ó¼¤·¢Ì¬
ÒѾÓÐ12È˻ظ´
» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:
×ø±êÉϺ££¬³ÏÕ÷Å®ÓÑ£¬·Ç³£ ׿±£¬Ë½ÐűػØ
+1/471
ÎïÀíѧ µ÷¼Á
+1/85
Ô¸Óö¼ûÄ㣬Óö¼û²»Ö¹²Á¼ç¶ø¹ýµÄÔµ·Ö
+1/79
Call for paper: [Fermentation ¨C IF 3.3]
+2/66
»ªÄÏʦ·¶´óѧ£¨211£©²©Ê¿ÕÐÉú- µç×Ó¡¢×Ô¶¯»¯¡¢»úе¡¢ÉúÎïѧ¡¢ÎïÀíÏà¹Ø×¨Òµ
+2/42
´ß»¯·½ÏòÍÆ¼öÒ»¸ö¼«ºÃµÄ²©µ¼
+1/39
ÉϺ£½»´ó»¯Ôº¹¦ÄÜ´ó·Ö×ÓÍŶÓÕÐ2026Äê˶ʿ¡¢ÁªÅà¡¢²©Ê¿ºó
+1/38
2026ÄêÖØÇ칤ÉÌ´óѧ¹ÜÀí¿ÆÑ§Ó빤³ÌרҵѧÊõ˶ʿÕÐÉúµ÷¼Á£¬·ç¾°×ÜÔÚÁø°µ»¨Ã÷´¦
+1/36
ÄÏ¿ª´óѧÂÞ¾°É½½ÌÊÚ¿ÎÌâ×éÕÐÆ¸²©Ê¿ºó£¨¹â/µç´ß»¯¡¢¸ÆîÑ¿ó¹â·ü·½Ïò£©
+2/34
ÖÐɽ´óѧԺʿÍŶÓ΢ÄÉÆ÷¼þ¡¢ÄÔ»ú½Ó¿Ú·½Ïò²©Ê¿ÕÐÉú¡¢²©ºóÕÐÆ¸
+1/21
»¶Ó½»Á÷×Éѯ
+1/18
211/˫һÁ÷ʯºÓ×Ó´óѧ»¯Ñ§»¯¹¤Ñ§Ôº--µç´ß»¯£¬CO2ת»¯
+1/11
¡¾È«½±ÕÐÉú¡¿±±Ê¦¸Û½þ´óESLASʵÑéÊÒÕÐÊÕÃÜÂ빤³Ì/ÍøÂ簲ȫ/¼ÆËã»úÊÓ¾õ²©Ê¿/²©Ê¿ºó
+1/10
²©Ê¿ºóÕÐÆ¸£¨¸ßн40Íò+£©
+1/7
¡¾µÚÈýÂÖÕÐÉú£¬31ºÅ½ØÖ¹¡¿°Ä¿Æ´ó³ÏÕÐ2026ÇïÈ«½±²©Ê¿Ñо¿Éú£¨ÄÉÃ×ҽѧ/ÉúÎï²ÄÁÏ·½Ïò£©
+1/6
ÄÏ·½¿Æ¼¼´óѧ»ù´¡ÃâÒßÓë΢ÉúÎïѧϵÕÐÆ¸¿ÆÑÐÖúÀí1-2Ãû£¬´ÓÊÂ΢ÉúÎïÓëÃâÒßѧ·½ÏòÑо¿
+1/5
Ê×´ÎÕÐÊÕ×ʸñ£¬ÕÐÊÕ¹¤¿Æµ÷¼Á£¡
+1/3
ÉîÛÚ´óѧ²ÌÐ˿ƿÎÌâ×鲩ʿºó¼°Ñо¿ÖúÀíÕÐÆ¸
+1/3
º£ÄÏ´óѧÐìÔÂɽÀÏʦÕÐÉúµÚ¶þÅú²©Ê¿Ãû¶î2~3¸ö£¬2026Äê9Ô·ÝÈëѧ£¨¸ß¶ËÉ豸¿ª·¢·½Ïò£©
+1/2
323·Ö¿ØÖƹ¤³ÌÇóµ÷¼Á
+1/2
woxiangfei(½ð±Ò+5): ºÇºÇ£¬¶÷£¬ÎÒ¿´¿´¹þ 2011-03-30 10:56:18
woxiangfei(½ð±Ò+3): 2011-04-01 12:22:48
woxiangfei(½ð±Ò+3): 2011-04-01 12:22:48
|
ÎïÀíѧ±¨µÄ×÷Õß¹À¼ÆÒ²²»Ì«Çå³þ£¬ÒòΪËû×Ô¼ºµÄÎÄÕÂÀïÒ²Óкܶà´íÎó¡£ Èç¹ûlzÕæµÄÏëÁ˽âÕâÖÖ·½·¨µÄ»°£¬½¨Òé²éѯһÏÂDFT/SCI¹Ø¼ü´Ê£¬¿ÉÄÜ»áÓÐËùÊÕ»ñ¡£ÎҲ²⣬ÎïÀíѧ±¨µÄ×÷ÕßÊÇÓõÄÕâÖÖ·½·¨£¬µ«ÊÇÓÖûÓбíÊöÇå³þ£¬ËùÒÔ¸ø¶ÁÕß´øÀ´ÁËÀ§ÈÅ¡£ Ps: µ½¹È¸èÉϲ飬°Ù¶È¹À¼Æ³ýÁËÒ»¶Ñ¹ã¸æ£¬Ã»É¶Õý¾¶«Î÷¡£ lz¸ãÇå³þÁË£¬¿ÉÒÔд¸öÌû¶ù£¬´ó¼ÒÒ»ÆðѧϰŶ¡£ ![]() ![]() [ Last edited by Zhang2011 on 2011-3-30 at 09:39 ] |
5Â¥2011-03-30 09:37:13
woxiangfei(½ð±Ò+2): ºÇºÇ£¬ÎÒ¸øÁªÏµÈË·¢Óʼþ£¬Ã»ÈËÀíÎÒ 2011-03-29 21:12:51
woxiangfei(½ð±Ò+5): 2011-04-01 12:22:26
woxiangfei(½ð±Ò+5): 2011-04-01 12:22:26
|
³öÓÚºÃÆæ£¬ÎÒÏÂÔØÁËÕâÆªÎÄÕ£¬¡°ÂÈÒÒÏ©ÔÚÍâµç³¡Ïµļ¤·¢Ì¬½á¹¹Ñо¿¡±¡£ ¿´µ½×÷ÕßÉù³Æ¡°ÀûÓÃÔÓ»¯CIS-DFT·½·¨¡¡¡±£¬ÎҾ͸üºÃÆæÁË£¬ÒÔΪ×÷Õß·¢Ã÷ÁËʲôеÄËã·¨£¬ÓÚÊÇ×·×ÙÁËÔʼÎÄÏ×£¬Ò²¾ÍÊÇRef. 17£¬ ¡°ÇâÍ¬Î»ËØÖØË®·Ö×ÓD2O£¨**£©µÄ½á¹¹Óë·ÖÎöÊÆÄܺ¯Êý" £¬È´Ã»Óп´µ½±¾ÎÄÖÐÓÐÀàËÆµÄ·½·¨°¡ ![]() ²»ÖªµÀÊDz»ÊÇ˵Ã÷ÁË ÖÐÎÄÎÄÏ× ²»¿ÉÐÅ£¡ ˵ʵ»°£¬ÎÒÒ²²»Ã÷°× ![]() »òÕߣ¬ÎÒÃÇ¿ÉÒÔ¸øÍ¨Ñ¶×÷ÕßдÐÅ£¬Ñ¯ÎÊһϡ£ [ Last edited by Zhang2011 on 2011-3-29 at 17:35 ] |
3Â¥2011-03-29 17:22:15
woxiangfei(½ð±Ò+2): ºÇºÇ£¬ÊÇÎïÀíѧ±¨ÉϵÄÎÄÕÂѽ£¬°¥£¬²»ÖªµÀÔõôŪÉÏÈ¥µÄ 2011-03-29 21:13:31
woxiangfei(½ð±Ò+3): 2011-04-01 12:22:32
woxiangfei(½ð±Ò+3): 2011-04-01 12:22:32
|
ΪÁË·½±ã´ó¼ÒÌÖÂÛ£¬ÎÒ°ÑÁ½ÎÄÕ¶¼ÉÏ´«ÁË Éù³ÆÓÃÁËÔÓ»¯CIS-DFT·½·¨Ë㼤·¢Ì¬µÄÎÄÕ http://g.zhubajie.com/urllink.php?id=10901346x2ptszo45f9hdm2y ²Î¿¼ÎÄÏ× Ref. 7 http://g.zhubajie.com/urllink.php?id=10901350f2qocsvlrte00qi2 ÖÕÓÚ´ÓËûÌṩµÄ´íÎóµÄÎÄÏ×ÐÅÏ¢ÖÐÕÒµ½ÁËÔʼÎÄÏ× ÊÇGrimmeÀÏʦ1996ÄêµÄCPL http://g.zhubajie.com/urllink.php?id=10901661kow5njytt6sjkd4f ÎÒÃÇÓÖ´ÓG09µÄ˵Ã÷ÊéÖУ¬ËÑË÷ÁËGrimmeÀÏʦµÄÕâÆªÎÄÕ£¬Ã»ÓÐÕÒµ½¡£ËùÒÔ£¬µÃµ½ÒÔϲ²⣬¿ÉÄÜÊôÓÚGrimmeÀÏʦ¶ÔDFTµÄÖÚ¶à¸Ä½øµÄ·½·¨ÖУ¬ÒѾزÕÛÁ˵ġ£ ÓÐÐËȤµÄͬѧ¿ÉÒÔ¼ÌÐøÌÖÂÛ¡£ [ Last edited by Zhang2011 on 2011-3-29 at 19:19 ] |
4Â¥2011-03-29 17:28:58













»Ø¸´´ËÂ¥
