| ²é¿´: 929 | »Ø¸´: 0 | ||
xh512½ð³æ (ÕýʽдÊÖ)
|
[ÇóÖú]
Bond critical point(BCP) µÄµçºÉÃܶÈÖµºÍBCP´¦µçºÉÃܶȵÄLaplacian ÖµÔõôµÃµ½
|
|
ÓеçºÉÃܶÈÎļþÖУ¬±ÈÈçVASP¼ÆËãµÄCHGCARÎļþ£¬Ôõô´ÓµÃµ½ BCP£¨Bond critical point£©´¦µÄµçºÉÃܶÈÒÔ¼°µçºÉÃܶȵÄLaplacian ֵĨ£¿ Õâ¸öBCP³É¼üÁÙ½çµãºÃÏñÊÇAIMÀíÂÛÖеģ¬ÄÄλ´óÏÀÄܲ»Äܰïæ½âÊÍÏ£¬Ð»Ð»ÁË¡£ ÎÒÖªµÀVESTA¿ÉÒÔ¸ø³öµçºÉÃÜ¶ÈµÄ LaplacianÖµ£¬µ«ÊÇÎÒ²»ÖªµÀVESTAÊÇÔõô´ÓµçºÉÃܶÈÎļþ´Ó·ÖÎö³ö LaplacianÖµµÄ£¿ Çë¸÷λ³æÓѰïæ£¬Ð»Ð»ÁË¡£ |
» ²ÂÄãϲ»¶
0817 »¯Ñ§¹¤³Ì 299·ÖÇóµ÷¼Á ÓпÆÑоÀú ÓжþÇøÎÄÕÂ
ÒѾÓÐ4È˻ظ´
0854¿É¿çµ÷¼Á£¬Ò»×÷Ò»ÏîºËÐÄÂÛÎÄÎåÏîרÀû£¬Ê¡¡¢¹ú¼¶Ö¤Êé40+ÊýÒ»Ó¢Ò»287
ÒѾÓÐ5È˻ظ´
070300»¯Ñ§319Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
Ò»Ö¾Ô¸985£¬±¾¿Æ211£¬0817»¯Ñ§¹¤³ÌÓë¼¼Êõ319Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
Ò»Ö¾Ô¸Î÷ÄϽ»´ó£¬Çóµ÷¼Á
ÒѾÓÐ3È˻ظ´
286Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
½¹ÂÇ
ÒѾÓÐ11È˻ظ´
331Çóµ÷¼Á£¨0703Óлú»¯Ñ§
ÒѾÓÐ7È˻ظ´
298-Ò»Ö¾Ô¸Öйúũҵ´óѧ-Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
297Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
ÕÒµ½Ò»Ð©Ïà¹ØµÄ¾«»ªÌû×Ó£¬Ï£ÍûÓÐÓÃŶ~
origin»msµçºÉÃܶÈͼ
ÒѾÓÐ21È˻ظ´
¡¾Çó½Ì¡¿µç×ÓÃܶȣ¬²î·ÖÃܶȣ¬Ô×ÓµçºÉÕâÈý¸öÖ®¼äÓÐʲô¹ØÏµ£¿
ÒѾÓÐ7È˻ظ´
MS-dmol3µçºÉÃܶȷÖÎö
ÒѾÓÐ14È˻ظ´
µçºÉÃܶÈͼ µÈ¸ßÏß²»¶Ô³Æ
ÒѾÓÐ13È˻ظ´
¹ØÓÚ×ö¶þ´Î²î·ÖµçºÉÃܶÈͼ
ÒѾÓÐ4È˻ظ´
ÔõÑù¼ÆËãµç¼«ÓÐÐ§Ãæ»ýÄØ£¿ÊǺ͵çºÉ»¹ÓеçºÉÃܶÈÓйذɣ¿¶àлָ½Ì
ÒѾÓÐ7È˻ظ´
¡¾ÇóÖú¡¿×ö²î·ÖµçºÉÃܶÈ
ÒѾÓÐ5È˻ظ´
¡¾ÇóÖú¡¿ÇóÖú£ºÔÚËãµçºÉÃܶȺÍxÉäÏß¹âÆ×Óöµ½µÄÎÊÌâ
ÒѾÓÐ6È˻ظ´
¡¾ÇóÖú¡¿µçºÉÃܶÈͼ³öÏÖ¸ºÖµ
ÒѾÓÐ19È˻ظ´
¡¾ÇóÖú³É¹¦¡¿supercellÖÐDOS¼ÆËãÈçºÎµÃµ½ºÏÀíµÄµçºÉÃܶȺͲ¨º¯Êý£¿
ÒѾÓÐ3È˻ظ´
¡¾ÌÖÂÛ¡¿µçºÉÃܶȵı仯
ÒѾÓÐ3È˻ظ´
¿ÆÑдÓСľ³æ¿ªÊ¼£¬ÈËÈËΪÎÒ£¬ÎÒΪÈËÈË













»Ø¸´´ËÂ¥
µã»÷ÕâÀïËÑË÷¸ü¶àÏà¹Ø×ÊÔ´