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¹°¸®ÈÇнÇÇè Quantum Mechanical Calculation of Molecules ½ÇÇ躸°í¼ / 1. ½ÇÇèÁ¦¸ñ 2. ½ÇÇè¸ñÀû 3. ½ÇÇè°á°ú 4. °á·Ð ¹× °íÂû / 1. ½ÇÇèÁ¦¸ñ ½ÇÇèÁ¦¸ñÀº ¡®Quantum Mechanical Calculation of Molecules¡¯ÀÌ´Ù. ÀÌ ½ÇÇèÀº ºÐÀÚÀÇ ÀüÀÚ±¸Á¶¿Í ¼ºÁúÀ» ¾çÀÚ¿ªÇÐÀû ¹æ¹ýÀ» ÅëÇØ °è»êÇÏ°í ºÐ¼®ÇÏ´Â °ÍÀ» ¸ñÀûÀ¸·Î ÇÑ´Ù. ÀüÅëÀûÀÎ ÈÇÐÀû Á¢±Ù¹ý¸¸À¸·Î´Â º¹ÀâÇÑ ºÐÀÚÀÇ ¼ºÁúÀ» ÃæºÐÈ÷¡¦ |
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¹«±âÈÇнÇÇè observation of charge transfer between donor-acceptor molecules in zeolite Y ½ÇÇ躸°í¼ / 1. ½ÇÇèÁ¦¸ñ 2. ½ÇÇè¸ñÀû 3. ½ÇÇèÀÌ·Ð 4. ½Ã¾à ¹× ±â±¸ 5. ½ÇÇè¹æ¹ý 6. ½ÇÇè°á°ú 7. ½ÇÇè°íÂû 8. ¿¬±¸¹®Á¦ / 1. ½ÇÇèÁ¦¸ñ Á¦¿Ã¶óÀÌÆ® Y ³» ±âºÎÀÚ-¼ö¿ëÀÚ ºÐÀÚ °£ ÀüÇÏ À̵¿ °üÂû`ÀÌ´Ù. ÀÌ ½ÇÇè¿¡¼´Â Á¦¿Ã¶óÀÌÆ® Y¶ó´Â °íµµ·Î Á¤·ÄµÈ ´Ù°ø¼º °áÁ¤ ±¸Á¶¸¦ °®´Â ¹°Áú¡¦ |
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°è»êÈÇÐ(Analyzing Electronic structure of small Organic Molecules using PySCF) / 1. Title 2. Purpose 3. Result 1) benzene 2) Propadiene 4. Discussion / 1. Title °è»êÈÇÐÀº ºÐÀÚÀÇ ÀüÀÚ ±¸Á¶¸¦ ÀÌÇØÇÏ°í ¿¹ÃøÇϱâ À§ÇÑ °·ÂÇÑ µµ±¸·Î ÀÚ¸®Àâ°í ÀÖÀ¸¸ç, ƯÈ÷ À¯±â ºÐÀÚ¿¡ ´ëÇÑ ¿¬±¸¿¡¼ ±× Á߿伺ÀÌ ´õ¿í ºÎ°¢µÈ´Ù. PySCF(Python for Strongly Correlated Electro¡¦ |
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