| ²é¿´: 704 | »Ø¸´: 0 | ||
qwerasdf2783½ð³æ (ÖøÃûдÊÖ)
|
[ÇóÖú]
¹ØÓÚÓÃDmol3¼ÆËãʱ¸ø³ötotal energyÊÇ·ñÒѾ°üÀ¨dielectric (solvation) energy
|
|
ÔÚ¼ÆËã¸ø³öµÄ½á¹ûÖÐÓÐtotal energy, total energy+OC corr, dielectric (solvation) energy¼¸ÏÆäÖиø³öµÄtotal energyÊÇ·ñÒѾ°üÀ¨ÁËdielectric (solvation) energy? ÁíÍâtotal energy ºÍtotal energy+OC corr×ÜÊÇÏàµÈ£¬ÄÇΪʲô»¹Òª¶¼¸ø³öÄØ£¿ |
» ²ÂÄãϲ»¶
»úе¹¤³Ì264ѧ˶Çóµ÷¼Á
ÒѾÓÐ3È˻ظ´
264Çóµ÷¼Á
ÒѾÓÐ9È˻ظ´
Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
22408 266Çóµ÷¼Á
ÒѾÓÐ7È˻ظ´
Çóµ÷¼Á
ÒѾÓÐ14È˻ظ´
273Çóµ÷¼Á
ÒѾÓÐ43È˻ظ´
307Çóµ÷¼Á
ÒѾÓÐ13È˻ظ´
327Çóµ÷¼Á
ÒѾÓÐ7È˻ظ´
338Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
326·Ö£¬Ò»Ö¾Ô¸»¦9£¬ÇóÉúÎïѧµ÷¼Á
ÒѾÓÐ3È˻ظ´
ÕÒµ½Ò»Ð©Ïà¹ØµÄ¾«»ªÌû×Ó£¬Ï£ÍûÓÐÓÃŶ~
Õý½»Éè¼ÆÊÔÑéºó£¬ÊÇ·ñÒÔ¼°ÔõôÑù½øÐкóÐøµÄ½øÒ»²½ÓÅ»¯£¿
ÒѾÓÐ6È˻ظ´
¼±ÎÊ ÏÖÔÚÄÄÀïµÄ¼ÆËãÖÐÐÄÓÐvasp5.2.12£¿
ÒѾÓÐ6È˻ظ´
ÇëÎÊMS¾¹ý¼ÆËãÖ®ºóÄÜÖªµÀÒ»¸ö¼üµÄ¼üÄÜÂð£¿
ÒѾÓÐ3È˻ظ´
È«¹úµÚ¶þ½ìÀíÂÛÓë¼ÆË㻯ѧÈí¼þMolpro MolcasÅàѵ°à
ÒѾÓÐ19È˻ظ´
»¯Ñ§ ÀíÂÛ¼ÆËãÓëʵÑéÏà½áºÏÊʺϵÄÎÄÕÂͶÄÇЩÆÚ¿¯
ÒѾÓÐ9È˻ظ´
ÓйØÊ¯Ä«Ï©ÄÜ´ø½á¹¹µÄ¼ÆËã
ÒѾÓÐ11È˻ظ´
´ó¼ÒºÃ£¬ÓкÃÐÄÈ˰ïÎÒ¼ÆËãËĸö·Ö×ÓµÄhomoºÍlumo¹ìµÀÄܼ¶Í¼Â𣿼±Ð裬¿ÉÒÔÖ§¸¶Êʵ±·ÑÓÃ
ÒѾÓÐ4È˻ظ´
ÇóÖúСÇòÓëÆ½Ãæ½Ó´¥¸Õ¶ÈµÄ¼ÆËã·½·¨
ÒѾÓÐ5È˻ظ´
¹ØÓÚelectrochemical activity surface area (ECSA)µÄ¼ÆËã
ÒѾÓÐ6È˻ظ´
ÓÃDMol3¼ÆËãÀë×ÓÐÍ»¯ºÏÎïµçºÉµÄ²¼¾Ö·Ö²¼
ÒѾÓÐ9È˻ظ´
¡¾ÇóÖú¡¿H2 Binding Energy@SIESTA
ÒѾÓÐ13È˻ظ´
¿ÆÑдÓСľ³æ¿ªÊ¼£¬ÈËÈËΪÎÒ£¬ÎÒΪÈËÈË














»Ø¸´´ËÂ¥
µã»÷ÕâÀïËÑË÷¸ü¶àÏà¹Ø×ÊÔ´