²é¿´: 3644  |  »Ø¸´: 5
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

plbwin

Òø³æ (³õÈëÎÄ̳)

[ÇóÖú] HOMO-LUMO gapÈçºÎ¼ÆËã ÒÑÓÐ3È˲ÎÓë

¸÷λ´óÉñºÃ£¬±¾È˲»ÊÇ´ËרҵµÄ£¬ÏëÇë½Ì¼¸¸öרҵ¼ÆËãÎÊÌâ:

ÎÒÏëÎÊÎÒÖªµÀHOMO£¬LUMOµÄÖµ£¬ÔõôÇóHOMO-LUMO gap£¬Ö±½ÓÏà¼õ£¿

ͨ¹ýCHEM3DÈí¼þ¿ÉÒÔ¼ÆËã³öHeat of vaporization¡¢Length/breadth ratio¡¢Molecular volume¡¢Total surface area¡¢Refractivity¡¢Polarisability¡¢Solvent accessible volume¡¢Solvent accessible areaÂð£¿

Èô´óÉñÖªµÀ¿É·ñÏêϸ˵Ã÷²½Ö裬Èô²»ÄÜÇë´óÉñÖ¸µãÈçºÎËãÉÏÃæÒÔÉϲÎÊý£¿

лл´ó¼ÒÁË
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

Photonic Crystal

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

sculhf

ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)

¶ÏÒíÌìʹ

ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
¶ÔÓÚ±Õ¿Ç²ã¼ÆËã¿ÉÒÔ²ÉÈ¡ÉÏÃæµÄ×ö·¨£¬¶ÔÓÚ¿ª¿Ç²ã¼ÆËãSOMOÁ½ÖÖ×ÔÐý¿É·Ö¿ª¼ÆËã

[ ·¢×ÔÊÖ»ú°æ http://muchong.com/3g ]
ıÊÂÔÚÈ˳ÉÊÂÔÚÌì
3Â¥2015-05-10 16:00:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 6 ¸ö»Ø´ð

chu5263821

Í­³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
Õâ¸öÓ¦¸ÃÔÚ¸ß˹ÀïÓÅ»¯¼ÆË㠹ؼü´ÊÓÃopt
¼ÆËã³öÀ´µÄÊä³öÎļþ´ò¿ªºóÕÒµ½occºÍvirt¶ÔÓ¦µÄÖµ
occ±íʾռÓйìµÀ ×îºóÒ»¸öÖµ¾ÍÊÇHOMOÖµ
virt±íʾ¿Õ¹ìµÀ µÚÒ»¸öÖµ¾ÍÊÇLUMOÖµ
gap=Á½ÕßÖ®²î
²»»ÚÃι鴦 Ö»ºÞÌ«´Ò´Ò
2Â¥2015-05-10 09:30:01
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

plbwin

Òø³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by chu5263821 at 2015-05-10 09:30:01
Õâ¸öÓ¦¸ÃÔÚ¸ß˹ÀïÓÅ»¯¼ÆË㠹ؼü´ÊÓÃopt
¼ÆËã³öÀ´µÄÊä³öÎļþ´ò¿ªºóÕÒµ½occºÍvirt¶ÔÓ¦µÄÖµ
occ±íʾռÓйìµÀ ×îºóÒ»¸öÖµ¾ÍÊÇHOMOÖµ
virt±íʾ¿Õ¹ìµÀ µÚÒ»¸öÖµ¾ÍÊÇLUMOÖµ
gap=Á½ÕßÖ®²î

¾ÍÊÇ˵ÎÒÖªµÀHOMO,LUMOµÄÖµ£¬gap¾ÍÊÇÁ½ÕßÏà¼õ¶ÔÂð£¿È»ºóÆäËû²ÎÊý¿ÉÒÔÇó³öÀ´Âð£¿
4Â¥2015-05-13 00:28:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chenxin1992

Òø³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

HF»á¸ß¹ÀÄǸöÄÜÁ¿µÄ¡£
ÓÃB3LYPÕâÀàµÄÔÓ»¯·ºº¯Ëã¡£
5Â¥2015-05-13 23:40:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 268Çóµ÷¼Á +8 Ò»¶¨ÓÐѧÉÏ- 2026-03-14 9/450 2026-03-17 17:47 by laoshidan
[¿¼ÑÐ] ¡¾0856¡¿»¯Ñ§¹¤³Ì£¨085602£©313 ·Ö£¬±¾¿ÆÑ§¿ÆÆÀ¹ÀAÀàԺУ»¯Ñ§¹¤³ÌÓ빤ÒÕ£¬³ÏÇóµ÷¼Á +7 СÁõ¿ì¿ìÉϰ¶ 2026-03-11 8/400 2026-03-17 16:57 by ruiyingmiao
[¿¼ÑÐ] 274Çóµ÷¼Á0856²ÄÁÏ»¯¹¤ +13 z2839474511 2026-03-11 14/700 2026-03-17 16:51 by share_joy
[¿¼ÑÐ] 289Çóµ÷¼Á +6 ²½´¨¿á×Ï123 2026-03-11 6/300 2026-03-17 10:23 by Sammy2
[¿¼ÑÐ] 267Ò»Ö¾Ô¸ÄϾ©¹¤Òµ´óѧ0817»¯¹¤Çóµ÷¼Á +6 SUICHILD 2026-03-12 6/300 2026-03-17 09:24 by ÎíÉ¢ºóÏàÓölc
[¿¼ÑÐ] 286Çóµ÷¼Á +3 lemonzzn 2026-03-16 5/250 2026-03-16 20:43 by lemonzzn
[¿¼ÑÐ] 326Çóµ÷¼Á +4 ŵ±´¶û»¯Ñ§½±êéê 2026-03-15 7/350 2026-03-16 17:11 by ŵ±´¶û»¯Ñ§½±êéê
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á £¬Áù¼¶Òѹý£¬ÓпÆÑо­Àú +7 êØÎõÙâ 2026-03-15 7/350 2026-03-16 16:34 by houyaoxu
[¿¼ÑÐ] 22408×Ü·Ö284Çóµ÷¼Á +3 InAspic 2026-03-13 3/150 2026-03-15 11:10 by zhq0425
[¿¼ÑÐ] 085601²ÄÁϹ¤³Ì315·ÖÇóµ÷¼Á +3 yang_0104 2026-03-15 3/150 2026-03-15 10:58 by peike
[¿¼ÑÐ] ²ÄÁϹ¤³Ì327Çóµ÷¼Á +3 xiaohe12w 2026-03-11 3/150 2026-03-14 20:20 by ms629
[¿¼ÑÐ] ±¾¿ÆÄϾ©´óѧһ־Ը´¨´óҩѧ327 +3 ÂóÌï¸ûÕß 2026-03-14 3/150 2026-03-14 20:04 by ÍâÐÇÎÄÃ÷
[¿¼ÑÐ] ¡¾0703»¯Ñ§µ÷¼Á¡¿-Ò»Ö¾Ô¸»ªÖÐʦ·¶´óѧ-Áù¼¶475 +5 Becho359 2026-03-11 5/250 2026-03-14 11:35 by ŶŶ123
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +4 ¿ìÀÖµÄÏã½¶ 2026-03-11 4/200 2026-03-13 22:41 by JourneyLucky
[¿¼ÑÐ] Çóµ÷¼Á£¨²ÄÁÏÓ뻯¹¤327£© +4 °®³ÔÏã²ËÀ² 2026-03-11 4/200 2026-03-13 22:11 by JourneyLucky
[¿¼ÑÐ] ¡¾¿¼Ñе÷¼ÁÇóÊÕÁô¡¿ +3 Ceciilia 2026-03-11 3/150 2026-03-13 20:18 by JourneyLucky
[¿¼ÑÐ] ÇóbÇøÑ§Ð£µ÷¼Á +3 ÖÜ56 2026-03-11 3/150 2026-03-13 16:20 by JourneyLucky
[¿¼ÑÐ] ¿¼Ñе÷¼Á +4 ·Ò´ï46 2026-03-12 4/200 2026-03-13 16:04 by ruiyingmiao
[¿¼ÑÐ] ¹¤¿Æ²ÄÁÏ085601 279Çóµ÷¼Á +8 À§ÓÚÐdz¿ 2026-03-12 10/500 2026-03-13 15:42 by ms629
[»ù½ðÉêÇë] Ìá½»ºóµÄ»ù½ð±¾×Ó£¬ÒÑÈÃѧУ³·»ØÁË£¬¿É·ñ»»¿Ú×ÓÌá½» +3 dut_pfx 2026-03-10 3/150 2026-03-11 08:38 by kudofaye
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û