Znn3bq.jpeg
²é¿´: 1908  |  »Ø¸´: 7

caqhero

½ð³æ (ÕýʽдÊÖ)

[½»Á÷] DMol TD-DFT ¼ÆËã¹âѧÐÔÖÊ·½·¨ ÒÑÓÐ6È˲ÎÓë

ÓÐË­ÓÃDMol ¼ÆËã¹ý¹âѧÐÔÖÊô£¿ÎÒ×î½üÓÃDMOL¼ÆËãSiµÄ¹âѧÐÔÖÊ¡£µÃ²»³ö¹âÆ×ͼ£¬¶ø°´Õս̳ÌÀï¼ÆËãcoumarinµÄ¹âѧÐÔÖÊ£¬¾ÍÄܵõ½¹âÆ×ͼ¡£¸½ÉÏûÓÐͼÆ×µÄͼÆ×¡£Ï£ÍûÓиßÈËÀ´Ö¸µã£¬Ì½ÌÖһϣ¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

wewejimmy

Òø³æ (СÓÐÃûÆø)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
fzx2008(½ð±Ò+1): ¹ÄÀø½»Á÷ 2011-12-21 13:04:14
Ò»°ã¼ÆËã¹âѧÐÔÖʵͼÊÇÓÃCASTEPÄ£¿é°É£¿¿öÇÒSiÊôÓÚÖÜÆÚÐÔ¹ÌÌå²ÄÁÏ¡£
2Â¥2011-12-21 10:49:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÈñÀûµÄË鯬

ľ³æ (ÕýʽдÊÖ)

star watcher

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
WDD880227(½ð±Ò+1): ¸Ðл½»Á÷~~ 2011-12-23 08:39:01
ºÜ¶à´úÂëµÄtddft¶¼Ëã²»ÁËÖÜÆÚ½á¹¹¡£
3Â¥2011-12-21 12:06:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

caqhero

½ð³æ (ÕýʽдÊÖ)

¡ï
WDD880227(½ð±Ò+1): ¸Ðл½»Á÷~~ 2011-12-23 08:39:16
ÎÒËãÁËÒ»¸ö·Ö×ÓÌåϵ£¬Ò²µÃ²»µ½¹âÆ×ͼ¡£¸Ð¾õDMOL¼ÆËã¹âѧÐÔÖʺܲ
4Â¥2011-12-21 12:38:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÏãË®°ÙºÏ519

Ìú³æ (СÓÐÃûÆø)

¡ï
WDD880227(½ð±Ò+1): ¸Ðл½»Á÷~~ 2011-12-23 08:39:30
½¨ÒéÓÃcastep
5Â¥2011-12-23 08:25:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

fyh987

½ð³æ (СÓÐÃûÆø)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
¶¥Ò»Ï£¬ÎÒÊÔ¹ýÓÃDmo¼ÆËã¹âѧÐÔÖÊ£¬½á¹ûÓëLZµÄÀàËÆ£¬Ï£ÍûÖªµÀµÄ¸ßÊÖÖ¸½Ìl
ŬÁ¦ÌôÕ½×Ô¼º
6Â¥2012-04-20 16:50:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jiewei

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

С²Å

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
Â¥Éϵļ¸Î»ÄѵÀ¶¼Ã»Óп´helpµÄ£¿ È˼ÒhelpÀïÃæÃ÷ȷ˵¹ý£¬ doml¶ÔÓÚÖÜÆÚ½á¹¹Ö»¸ø³öԾǨ¹ìµÀ£¬²»¸ø³öԾǨǿ¶È£¬Ò²¾ÍÊÇÆ½Ê±ËµµÄÕñ×ÓÇ¿¶È£¬ÊÔÎÊ£¬ÈçºÎÄÜÓÐÇúÏßͼ£¿ ¶ÔÓÚÖÜÆÚ½á¹¹£¬5.5¼°ÒÔÏÂÓÃcastep¼ÆËã¹âѧÎüÊÕ°É
ÎÒÏë×ö¸ö¿ÆÑ§¼Ò£¬¿ÉÎÒÓÖϲ»¶Ð´Ê«£»ÎÒÏë×öÒ»¸öÊ«ÈË£¬¿ÉÎÒÈ´¶ÁµÄÀí¹¤¿Æ..
7Â¥2012-04-25 16:25:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÄäÃû

Óû§×¢Ïú (СÓÐÃûÆø)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
±¾Ìû½öÂ¥Ö÷¿É¼û
8Â¥2018-12-13 20:57:45
ÒÑÔÄ   ÉêÇë1STÇ¿Ìû   »Ø¸´´ËÂ¥   ±à¼­   ²é¿´ÎÒµÄÖ÷Ò³
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ caqhero µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁÏרҵ344Çóµ÷¼Á +16 hualkop 2026-04-10 21/1050 2026-04-10 17:28 by laoshidan
[¿¼ÑÐ] Ò»Ö¾Ô¸±±Àí¹¤298Ó¢Ò»Êý¶þÇóµ÷¼Á +13 Reframe 2026-04-10 15/750 2026-04-10 17:25 by laoshidan
[¿¼ÑÐ] 282£¬µçÆø¹¤³Ìרҵ£¬Çóµ÷¼Á£¬²»Ìôרҵ +9 jggshjkkm 2026-04-10 9/450 2026-04-10 14:55 by ÄæË®³Ë·ç
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +13 Ò»ÑùYWY 2026-04-04 13/650 2026-04-10 11:07 by mattzhming
[¿¼ÑÐ] Çóµ÷¼Á +3 µçÆø300Çóµ÷¼Á²» 2026-04-08 3/150 2026-04-10 10:19 by LHGeng
[¿¼ÑÐ] ¿¼ÑжþÂÖµ÷¼Á +8 ¹ÊÈË?? 2026-04-09 8/400 2026-04-10 09:44 by Çà÷duoduo
[¿¼ÑÐ] 284Çóµ÷¼Á +7 ÈÃÎÒÉϰ¶°É°¢Î÷ 2026-04-09 7/350 2026-04-09 18:59 by haironglove
[¿¼ÑÐ] 0703»¯Ñ§Çóµ÷¼Á +21 ²»ÖªÃûµÄСئ 2026-04-08 21/1050 2026-04-09 18:55 by l_paradox
[¿¼ÑÐ] 266Çóµ÷¼Á£¬Ò»Ö¾Ô¸¹þ¹¤³Ìµç×ÓÐÅÏ¢£¬±¾¿Æ»ñ¶àÏî¹ú½±ºÍÊ¡½± +4 lumine1 2026-04-06 4/200 2026-04-09 17:38 by vgtyfty
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤£¬Çóµ÷¼Á +11 won_qii 2026-04-07 11/550 2026-04-09 17:03 by luoyongfeng
[¿¼ÑÐ] »úе¹¤³Ì313·ÖÕÒ¹¤¿Æµ÷¼Á +3 ˫һÁ÷±¾¿Æ»úе 2026-04-08 3/150 2026-04-08 20:41 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] 266µ÷¼Á +8 daya sun 2026-04-07 9/450 2026-04-08 20:27 by yutian743
[¿¼ÑÐ] Ò»Ö¾Ô¸Ö£ÖÝ´óѧ085600Çóµ÷¼Á +21 ³ÔµÄ²»ÉÙ 2026-04-05 24/1200 2026-04-08 16:47 by sunhuadong
[¿¼ÑÐ] 22408 һ־Ը˫һÁ÷È˹¤ÖÇÄÜ300·Ö ËÄÁù¼¶£¬Êý¾Ý·ÖÎö¹ú½± +4 zzfeng123 2026-04-06 6/300 2026-04-07 21:02 by zzfeng123
[¿¼ÑÐ] 085602µ÷¼Á ³õÊÔ×Ü·Ö335 +10 19123253302 2026-04-05 10/500 2026-04-07 15:23 by СÇÇͬѧya
[¿¼ÑÐ] 22408 318·ÖÇóµ÷¼Á +4 ÇڷܵÄСÁý°ü 2026-04-06 6/300 2026-04-07 15:05 by Ö½º×555
[¿¼ÑÐ] 285Çóµ÷¼Á +15 ŶßϺôo 2026-04-04 17/850 2026-04-06 23:02 by chenzhimin
[¿¼ÑÐ] Ò»Ö¾Ô¸Çà¿Æ085500£¬³õÊÔ295·Ö£¬¹«¹²¿Î213·Ö +3 Óöµ½µÄÈËÔ¸Íû¶¼Ä 2026-04-05 3/150 2026-04-05 18:45 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 316Çóµ÷¼Á +9 Ä«³½_Orion926 2026-04-04 9/450 2026-04-04 21:35 by lbsjt
[¿¼ÑÐ] ±¾¿Æ211£¬×¨Òµ085404£¬293·ÖÇëÇóµ÷¼Á +5 Á«²Ë¾ÍÊÇź°É 2026-04-04 5/250 2026-04-04 14:08 by ÕâÊÇÒ»¸öÎÞÁĵÄê
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û