{"id":476351,"date":"2023-08-09T07:28:31","date_gmt":"2023-08-09T07:28:31","guid":{"rendered":""},"modified":"2023-09-05T11:12:34","modified_gmt":"2023-09-05T11:12:34","slug":"computational-chemistry","status":"publish","type":"wiki","link":"https:\/\/oneproxy.pro\/vn\/wiki\/computational-chemistry\/","title":{"rendered":"H\u00f3a h\u1ecdc t\u00ednh to\u00e1n"},"content":{"rendered":"

H\u00f3a h\u1ecdc t\u00ednh to\u00e1n l\u00e0 m\u1ed9t nh\u00e1nh c\u1ee7a h\u00f3a h\u1ecdc s\u1eed d\u1ee5ng m\u00f4 ph\u1ecfng m\u00e1y t\u00ednh \u0111\u1ec3 h\u1ed7 tr\u1ee3 gi\u1ea3i quy\u1ebft c\u00e1c v\u1ea5n \u0111\u1ec1 h\u00f3a h\u1ecdc. N\u00f3 s\u1eed d\u1ee5ng c\u00e1c ph\u01b0\u01a1ng ph\u00e1p h\u00f3a h\u1ecdc l\u00fd thuy\u1ebft, \u0111\u01b0\u1ee3c t\u00edch h\u1ee3p v\u00e0o c\u00e1c ch\u01b0\u01a1ng tr\u00ecnh m\u00e1y t\u00ednh hi\u1ec7u qu\u1ea3, \u0111\u1ec3 t\u00ednh to\u00e1n c\u1ea5u tr\u00fac v\u00e0 t\u00ednh ch\u1ea5t c\u1ee7a c\u00e1c ph\u00e2n t\u1eed v\u00e0 ch\u1ea5t r\u1eafn. \u0110i\u1ec1u n\u00e0y l\u00e0 c\u1ea7n thi\u1ebft b\u1edfi v\u00ec, ngo\u00e0i nh\u1eefng k\u1ebft qu\u1ea3 t\u01b0\u01a1ng \u0111\u1ed1i g\u1ea7n \u0111\u00e2y li\u00ean quan \u0111\u1ebfn ion ph\u00e2n t\u1eed hydro, b\u00e0i to\u00e1n l\u01b0\u1ee3ng t\u1eed nhi\u1ec1u v\u1eadt kh\u00f4ng th\u1ec3 gi\u1ea3i \u0111\u01b0\u1ee3c b\u1eb1ng ph\u01b0\u01a1ng ph\u00e1p gi\u1ea3i t\u00edch, c\u00e0ng kh\u00f4ng th\u1ec3 gi\u1ea3i \u0111\u01b0\u1ee3c \u1edf d\u1ea1ng \u0111\u00f3ng.<\/p>\n

S\u1ef1 h\u00ecnh th\u00e0nh v\u00e0 ph\u00e1t tri\u1ec3n c\u1ee7a h\u00f3a h\u1ecdc t\u00ednh to\u00e1n<\/h2>\n

Kh\u00e1i ni\u1ec7m h\u00f3a h\u1ecdc t\u00ednh to\u00e1n c\u00f3 th\u1ec3 b\u1eaft ngu\u1ed3n t\u1eeb bu\u1ed5i b\u00ecnh minh c\u1ee7a m\u00e1y t\u00ednh. ENIAC, \u0111\u01b0\u1ee3c coi l\u00e0 m\u00e1y t\u00ednh \u0111i\u1ec7n t\u1eed \u0111a n\u0103ng \u0111\u1ea7u ti\u00ean, ban \u0111\u1ea7u \u0111\u01b0\u1ee3c s\u1eed d\u1ee5ng \u0111\u1ec3 th\u1ef1c hi\u1ec7n t\u00ednh to\u00e1n cho d\u1ef1 \u00e1n bom hydro v\u00e0o nh\u1eefng n\u0103m 1940.<\/p>\n

Thu\u1eadt ng\u1eef \u201ch\u00f3a h\u1ecdc t\u00ednh to\u00e1n\u201d l\u1ea7n \u0111\u1ea7u ti\u00ean \u0111\u01b0\u1ee3c s\u1eed d\u1ee5ng trong m\u1ed9t b\u00e0i b\u00e1o n\u0103m 1970 c\u1ee7a nh\u00e0 h\u00f3a h\u1ecdc Harden M. McConnell, trong \u0111\u00f3 \u00f4ng m\u00f4 t\u1ea3 m\u1ed9t ph\u01b0\u01a1ng ph\u00e1p t\u00ednh to\u00e1n s\u1ef1 ph\u00e2n b\u1ed1 electron trong ph\u00e2n t\u1eed. Tuy nhi\u00ean, n\u1ec1n t\u1ea3ng l\u00fd thuy\u1ebft \u0111\u00e3 \u0111\u01b0\u1ee3c h\u00ecnh th\u00e0nh t\u1eeb nh\u1eefng n\u0103m 1920 v\u00e0 1930 c\u00f9ng v\u1edbi s\u1ef1 ph\u00e1t tri\u1ec3n c\u1ee7a c\u01a1 h\u1ecdc l\u01b0\u1ee3ng t\u1eed. Vi\u1ec7c \u00e1p d\u1ee5ng c\u00e1c ph\u01b0\u01a1ng ph\u00e1p h\u00f3a h\u1ecdc t\u00ednh to\u00e1n \u0111\u01b0\u1ee3c t\u0103ng t\u1ed1c nh\u1edd s\u1ef1 ra \u0111\u1eddi c\u1ee7a m\u00e1y t\u00ednh k\u1ef9 thu\u1eadt s\u1ed1 gi\u00e1 c\u1ea3 ph\u1ea3i ch\u0103ng v\u00e0o nh\u1eefng n\u0103m 1960 v\u00e0 1970.<\/p>\n

Ph\u1ea1m vi v\u00e0 t\u1ea7m quan tr\u1ecdng c\u1ee7a h\u00f3a h\u1ecdc t\u00ednh to\u00e1n<\/h2>\n

H\u00f3a h\u1ecdc t\u00ednh to\u00e1n li\u00ean quan \u0111\u1ebfn vi\u1ec7c s\u1eed d\u1ee5ng c\u00e1c ph\u01b0\u01a1ng ph\u00e1p l\u00fd thuy\u1ebft v\u00e0 c\u00f4ng c\u1ee5 ph\u1ea7n m\u1ec1m kh\u00e1c nhau \u0111\u1ec3 hi\u1ec3u c\u1ea5u tr\u00fac v\u00e0 t\u00ednh ch\u1ea5t c\u1ee7a c\u00e1c ph\u00e2n t\u1eed v\u00e0 v\u1eadt li\u1ec7u. Nh\u1eefng ph\u01b0\u01a1ng ph\u00e1p n\u00e0y c\u00f3 th\u1ec3 d\u1ef1 \u0111o\u00e1n nh\u1eefng hi\u1ec7n t\u01b0\u1ee3ng ch\u01b0a \u0111\u01b0\u1ee3c quan s\u00e1t th\u1ea5y trong ph\u00f2ng th\u00ed nghi\u1ec7m ho\u1eb7c gi\u1ea3i th\u00edch nh\u1eefng l\u00fd do c\u01a1 b\u1ea3n d\u1eabn \u0111\u1ebfn h\u00e0nh vi \u0111\u01b0\u1ee3c quan s\u00e1t th\u1ea5y.<\/p>\n

Nh\u1eefng c\u00f4ng c\u1ee5 n\u00e0y cung c\u1ea5p th\u00f4ng tin v\u1ec1 nhi\u1ec1u hi\u1ec7n t\u01b0\u1ee3ng h\u00f3a h\u1ecdc, bao g\u1ed3m h\u00ecnh h\u1ecdc ph\u00e2n t\u1eed, \u0111\u1ed9 d\u00e0i v\u00e0 g\u00f3c li\u00ean k\u1ebft, t\u1ea7n s\u1ed1 rung, chuy\u1ec3n ti\u1ebfp \u0111i\u1ec7n t\u1eed v\u00e0 t\u00ednh ch\u1ea5t nhi\u1ec7t \u0111\u1ed9ng. Ch\u00fang c\u0169ng cho ph\u00e9p nghi\u00ean c\u1ee9u c\u00e1c ph\u1ea3n \u1ee9ng, c\u1ea3 trong pha kh\u00ed v\u00e0 trong dung d\u1ecbch, b\u1eb1ng c\u00e1ch m\u00f4 h\u00ecnh h\u00f3a c\u00e1c b\u1ec1 m\u1eb7t th\u1ebf n\u0103ng v\u00e0 \u0111\u01b0\u1eddng ph\u1ea3n \u1ee9ng.<\/p>\n

Ho\u1ea1t \u0111\u1ed9ng b\u00ean trong c\u1ee7a h\u00f3a h\u1ecdc t\u00ednh to\u00e1n<\/h2>\n

H\u00f3a h\u1ecdc t\u00ednh to\u00e1n d\u1ef1a tr\u00ean c\u00e1c nguy\u00ean t\u1eafc c\u01a1 h\u1ecdc l\u01b0\u1ee3ng t\u1eed, m\u00f4 t\u1ea3 h\u00e0nh vi c\u1ee7a c\u00e1c nguy\u00ean t\u1eed v\u00e0 h\u1ea1t \u1edf c\u1ea5p \u0111\u1ed9 nano. Hai ph\u01b0\u01a1ng tr\u00ecnh quan tr\u1ecdng h\u01b0\u1edbng d\u1eabn t\u00ednh to\u00e1n h\u00f3a h\u1ecdc t\u00ednh to\u00e1n l\u00e0 ph\u01b0\u01a1ng tr\u00ecnh Schr\u00f6dinger v\u00e0 ph\u00e9p t\u00ednh g\u1ea7n \u0111\u00fang Born-Oppenheimer.<\/p>\n

Tr\u1ecdng t\u00e2m c\u1ee7a m\u1ed9t ph\u1ea7n m\u1ec1m h\u00f3a h\u1ecdc t\u00ednh to\u00e1n l\u00e0 thu\u1eadt to\u00e1n gi\u1ea3i c\u00e1c ph\u01b0\u01a1ng tr\u00ecnh n\u00e0y cho m\u1ed9t h\u1ec7 th\u1ed1ng quan t\u00e2m. Ph\u1ea7n m\u1ec1m bi\u1ec3u di\u1ec5n h\u1ec7 th\u1ed1ng ph\u00e2n t\u1eed v\u1ec1 m\u1eb7t to\u00e1n h\u1ecdc v\u00e0 m\u00e1y t\u00ednh gi\u1ea3i c\u00e1c ph\u01b0\u01a1ng tr\u00ecnh m\u1ed9t c\u00e1ch l\u1eb7p \u0111i l\u1eb7p l\u1ea1i cho \u0111\u1ebfn khi \u0111\u1ea1t \u0111\u01b0\u1ee3c gi\u1ea3i ph\u00e1p ph\u00f9 h\u1ee3p v\u1edbi c\u00e1c nguy\u00ean t\u1eafc c\u1ee7a c\u01a1 h\u1ecdc l\u01b0\u1ee3ng t\u1eed.<\/p>\n

C\u00e1c t\u00ednh n\u0103ng ch\u00ednh c\u1ee7a h\u00f3a h\u1ecdc t\u00ednh to\u00e1n<\/h2>\n

C\u00e1c t\u00ednh n\u0103ng ch\u00ednh c\u1ee7a h\u00f3a h\u1ecdc t\u00ednh to\u00e1n bao g\u1ed3m:<\/p>\n

    \n
  1. T\u1ed1c \u0111\u1ed9 v\u00e0 kh\u1ea3 n\u0103ng m\u1edf r\u1ed9ng<\/strong>: H\u00f3a h\u1ecdc t\u00ednh to\u00e1n cho ph\u00e9p c\u00e1c nh\u00e0 khoa h\u1ecdc ki\u1ec3m tra c\u00e1c gi\u1ea3 thuy\u1ebft v\u00e0 ch\u1ea1y m\u00f4 ph\u1ecfng nhanh h\u01a1n nhi\u1ec1u so v\u1edbi c\u00e1c th\u00ed nghi\u1ec7m truy\u1ec1n th\u1ed1ng trong ph\u00f2ng th\u00ed nghi\u1ec7m.<\/li>\n
  2. \u0110\u1ed9 ch\u00ednh x\u00e1c<\/strong>: V\u1edbi h\u00f3a h\u1ecdc t\u00ednh to\u00e1n, c\u00e1c nh\u00e0 khoa h\u1ecdc c\u00f3 th\u1ec3 thu \u0111\u01b0\u1ee3c th\u00f4ng tin r\u1ea5t chi ti\u1ebft v\u1ec1 c\u00e1c ph\u00e2n t\u1eed, bao g\u1ed3m c\u00e1c \u0111\u1eb7c t\u00ednh c\u00f3 th\u1ec3 kh\u00f3 ho\u1eb7c kh\u00f4ng th\u1ec3 \u0111o \u0111\u01b0\u1ee3c b\u1eb1ng th\u1ef1c nghi\u1ec7m.<\/li>\n
  3. Uy\u1ec3n chuy\u1ec3n<\/strong>: H\u00f3a h\u1ecdc t\u00ednh to\u00e1n c\u00f3 th\u1ec3 m\u00f4 ph\u1ecfng v\u00e0 d\u1ef1 \u0111o\u00e1n c\u00e1c h\u00e0nh vi trong nhi\u1ec1u \u0111i\u1ec1u ki\u1ec7n kh\u00e1c nhau, bao g\u1ed3m nhi\u1ec7t \u0111\u1ed9 ho\u1eb7c \u00e1p su\u1ea5t kh\u1eafc nghi\u1ec7t ho\u1eb7c khi c\u00f3 c\u00e1c ch\u1ea5t hi\u1ebfm ho\u1eb7c nguy hi\u1ec3m.<\/li>\n<\/ol>\n

    C\u00e1c ph\u01b0\u01a1ng ph\u00e1p ti\u1ebfp c\u1eadn kh\u00e1c nhau trong h\u00f3a h\u1ecdc t\u00ednh to\u00e1n<\/h2>\n

    C\u00e1c ph\u01b0\u01a1ng ph\u00e1p h\u00f3a h\u1ecdc t\u00ednh to\u00e1n th\u01b0\u1eddng \u0111\u01b0\u1ee3c ph\u00e2n th\u00e0nh hai lo\u1ea1i ch\u00ednh: ab initio v\u00e0 b\u00e1n th\u1ef1c nghi\u1ec7m.<\/p>\n\n\n\n\n\n\n
    Lo\u1ea1i ph\u01b0\u01a1ng th\u1ee9c<\/strong><\/th>\n\u0110\u1eb7c tr\u01b0ng<\/strong><\/th>\n<\/tr>\n<\/thead>\n
    Ab ban \u0111\u1ea7u<\/strong><\/td>\nNh\u1eefng ph\u01b0\u01a1ng ph\u00e1p n\u00e0y ho\u00e0n to\u00e0n d\u1ef1a tr\u00ean l\u00fd thuy\u1ebft v\u00e0 kh\u00f4ng y\u00eau c\u1ea7u b\u1ea5t k\u1ef3 d\u1eef li\u1ec7u th\u1ef1c nghi\u1ec7m n\u00e0o. Ch\u00fang c\u00f3 \u0111\u1ed9 ch\u00ednh x\u00e1c cao nh\u01b0ng c\u00f3 th\u1ec3 \u0111\u00f2i h\u1ecfi t\u00ednh to\u00e1n cao.<\/td>\n<\/tr>\n
    B\u00e1n th\u1ef1c nghi\u1ec7m<\/strong><\/td>\nNh\u1eefng ph\u01b0\u01a1ng ph\u00e1p n\u00e0y s\u1eed d\u1ee5ng d\u1eef li\u1ec7u th\u1ef1c nghi\u1ec7m \u0111\u1ec3 \u0111\u01a1n gi\u1ea3n h\u00f3a vi\u1ec7c t\u00ednh to\u00e1n. Ch\u00fang k\u00e9m ch\u00ednh x\u00e1c h\u01a1n ph\u01b0\u01a1ng ph\u00e1p ab initio nh\u01b0ng nhanh h\u01a1n nhi\u1ec1u v\u00e0 c\u00f3 th\u1ec3 x\u1eed l\u00fd c\u00e1c h\u1ec7 th\u1ed1ng l\u1edbn h\u01a1n.<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

    S\u1eed d\u1ee5ng v\u00e0 kh\u1eafc ph\u1ee5c s\u1ef1 c\u1ed1 trong h\u00f3a h\u1ecdc t\u00ednh to\u00e1n<\/h2>\n

    H\u00f3a h\u1ecdc t\u00ednh to\u00e1n \u0111\u01b0\u1ee3c s\u1eed d\u1ee5ng trong nhi\u1ec1u l\u0129nh v\u1ef1c, bao g\u1ed3m thi\u1ebft k\u1ebf thu\u1ed1c, khoa h\u1ecdc v\u1eadt li\u1ec7u v\u00e0 h\u00f3a h\u1ecdc c\u00f4ng nghi\u1ec7p. V\u00ed d\u1ee5, n\u00f3 c\u00f3 th\u1ec3 gi\u00fap x\u00e1c \u0111\u1ecbnh c\u00e1c ph\u00e2n t\u1eed thu\u1ed1c ti\u1ec1m n\u0103ng b\u1eb1ng c\u00e1ch m\u00f4 ph\u1ecfng t\u01b0\u01a1ng t\u00e1c c\u1ee7a ch\u00fang v\u1edbi c\u00e1c m\u1ee5c ti\u00eau sinh h\u1ecdc.<\/p>\n

    M\u1eb7c d\u00f9 c\u00f3 nhi\u1ec1u \u01b0u \u0111i\u1ec3m nh\u01b0ng h\u00f3a h\u1ecdc t\u00ednh to\u00e1n c\u0169ng \u0111\u1eb7t ra m\u1ed9t s\u1ed1 th\u00e1ch th\u1ee9c. \u0110\u1ed9 ch\u00ednh x\u00e1c c\u1ee7a k\u1ebft qu\u1ea3 th\u01b0\u1eddng b\u1ecb gi\u1edbi h\u1ea1n b\u1edfi ngu\u1ed3n l\u1ef1c t\u00ednh to\u00e1n s\u1eb5n c\u00f3. Ngo\u00e0i ra, m\u1eb7c d\u00f9 h\u00f3a h\u1ecdc t\u00ednh to\u00e1n c\u00f3 th\u1ec3 cung c\u1ea5p th\u00f4ng tin chi ti\u1ebft v\u1ec1 c\u00e1c ph\u00e2n t\u1eed, nh\u01b0ng vi\u1ec7c di\u1ec5n gi\u1ea3i d\u1eef li\u1ec7u n\u00e0y m\u1ed9t c\u00e1ch ch\u00ednh x\u00e1c \u0111\u00f2i h\u1ecfi s\u1ef1 hi\u1ec3u bi\u1ebft s\u00e2u s\u1eafc v\u1ec1 h\u00f3a h\u1ecdc v\u00e0 c\u01a1 h\u1ecdc l\u01b0\u1ee3ng t\u1eed.<\/p>\n

    So s\u00e1nh v\u1edbi c\u00e1c tr\u01b0\u1eddng li\u00ean quan<\/h2>\n

    H\u00f3a h\u1ecdc t\u00ednh to\u00e1n tr\u00f9ng l\u1eb7p v\u1edbi m\u1ed9t s\u1ed1 l\u0129nh v\u1ef1c kh\u00e1c, bao g\u1ed3m h\u00f3a h\u1ecdc l\u01b0\u1ee3ng t\u1eed, h\u00f3a h\u1ecdc l\u00fd thuy\u1ebft v\u00e0 m\u00f4 h\u00ecnh ph\u00e2n t\u1eed. Tuy nhi\u00ean, h\u00f3a h\u1ecdc t\u00ednh to\u00e1n \u0111\u01b0\u1ee3c ph\u00e2n bi\u1ec7t b\u1edfi s\u1ef1 t\u1eadp trung v\u00e0o t\u00ednh to\u00e1n th\u1ef1c t\u1ebf v\u00e0 m\u00f4 ph\u1ecfng c\u00e1c hi\u1ec7n t\u01b0\u1ee3ng h\u00f3a h\u1ecdc, thay v\u00ec ph\u00e1t tri\u1ec3n c\u00e1c kh\u00e1i ni\u1ec7m ho\u1eb7c m\u00f4 h\u00ecnh l\u00fd thuy\u1ebft m\u1edbi.<\/p>\n

    Quan \u0111i\u1ec3m t\u01b0\u01a1ng lai v\u00e0 c\u00e1c c\u00f4ng ngh\u1ec7 m\u1edbi n\u1ed5i trong h\u00f3a h\u1ecdc t\u00ednh to\u00e1n<\/h2>\n

    T\u01b0\u01a1ng lai c\u1ee7a h\u00f3a h\u1ecdc t\u00ednh to\u00e1n c\u00f3 th\u1ec3 s\u1ebd \u0111\u01b0\u1ee3c \u0111\u1ecbnh h\u00ecnh b\u1edfi nh\u1eefng ti\u1ebfn b\u1ed9 trong c\u00f4ng ngh\u1ec7 m\u00e1y t\u00ednh. \u0110\u1eb7c bi\u1ec7t, \u0111i\u1ec7n to\u00e1n l\u01b0\u1ee3ng t\u1eed h\u1ee9a h\u1eb9n r\u1ea5t nhi\u1ec1u cho h\u00f3a h\u1ecdc t\u00ednh to\u00e1n v\u00ec n\u00f3 c\u00f3 kh\u1ea3 n\u0103ng gi\u1ea3i c\u00e1c ph\u01b0\u01a1ng tr\u00ecnh c\u01a1 h\u1ecdc l\u01b0\u1ee3ng t\u1eed hi\u1ec7u qu\u1ea3 h\u01a1n nhi\u1ec1u so v\u1edbi m\u00e1y t\u00ednh c\u1ed5 \u0111i\u1ec3n.<\/p>\n

    Ngo\u00e0i ra, c\u00e1c ph\u01b0\u01a1ng ph\u00e1p h\u1ecdc m\u00e1y ng\u00e0y c\u00e0ng \u0111\u01b0\u1ee3c s\u1eed d\u1ee5ng nhi\u1ec1u h\u01a1n trong h\u00f3a h\u1ecdc t\u00ednh to\u00e1n \u0111\u1ec3 d\u1ef1 \u0111o\u00e1n c\u00e1c \u0111\u1eb7c t\u00ednh v\u00e0 h\u00e0nh vi ph\u00e2n t\u1eed d\u1ef1a tr\u00ean c\u00e1c b\u1ed9 d\u1eef li\u1ec7u hi\u1ec7n c\u00f3, \u0111i\u1ec1u n\u00e0y c\u00f3 th\u1ec3 t\u0103ng t\u1ed1c \u0111\u00e1ng k\u1ec3 vi\u1ec7c nghi\u00ean c\u1ee9u trong c\u00e1c l\u0129nh v\u1ef1c h\u00f3a h\u1ecdc kh\u00e1c nhau.<\/p>\n

    S\u1ef1 giao thoa gi\u1eefa m\u00e1y ch\u1ee7 proxy v\u00e0 h\u00f3a h\u1ecdc t\u00ednh to\u00e1n<\/h2>\n

    C\u00e1c m\u00e1y ch\u1ee7 proxy, gi\u1ed1ng nh\u01b0 c\u00e1c m\u00e1y ch\u1ee7 do OneProxy cung c\u1ea5p, c\u00f3 th\u1ec3 \u0111\u01b0\u1ee3c s\u1eed d\u1ee5ng trong b\u1ed1i c\u1ea3nh h\u00f3a h\u1ecdc t\u00ednh to\u00e1n, \u0111\u1eb7c bi\u1ec7t khi l\u00e0m vi\u1ec7c trong c\u00e1c nh\u00f3m l\u1edbn \u0111\u01b0\u1ee3c ph\u00e2n b\u1ed5 tr\u00ean to\u00e0n c\u1ea7u ho\u1eb7c khi c\u00f3 li\u00ean quan \u0111\u1ebfn c\u00e1c b\u1ed9 d\u1eef li\u1ec7u l\u1edbn. Ch\u00fang c\u00f3 th\u1ec3 gi\u00fap qu\u1ea3n l\u00fd l\u01b0u l\u01b0\u1ee3ng, \u0111\u1ea3m b\u1ea3o b\u1ea3o m\u1eadt d\u1eef li\u1ec7u v\u00e0 truy c\u1eadp c\u00e1c t\u00e0i nguy\u00ean ho\u1eb7c c\u01a1 s\u1edf d\u1eef li\u1ec7u t\u00ednh to\u00e1n b\u1ecb gi\u1edbi h\u1ea1n v\u1ec1 m\u1eb7t \u0111\u1ecba l\u00fd.<\/p>\n

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    Li\u00ean k\u1ebft li\u00ean quan<\/h2>\n

    \u0110\u1ec3 bi\u1ebft th\u00eam th\u00f4ng tin v\u1ec1 h\u00f3a h\u1ecdc t\u00ednh to\u00e1n, b\u1ea1n c\u00f3 th\u1ec3 th\u1ea5y c\u00e1c t\u00e0i nguy\u00ean sau h\u1eefu \u00edch:<\/p>\n

      \n
    1. T\u1ea1p ch\u00ed H\u00f3a h\u1ecdc t\u00ednh to\u00e1n<\/a><\/li>\n
    2. T\u1ea1p ch\u00ed qu\u1ed1c t\u1ebf v\u1ec1 h\u00f3a h\u1ecdc l\u01b0\u1ee3ng t\u1eed<\/a><\/li>\n
    3. Nh\u00f3m H\u00f3a l\u00fd thuy\u1ebft c\u1ee7a Cambridge<\/a><\/li>\n
    4. Hi\u1ec7p h\u1ed9i H\u00f3a h\u1ecdc Hoa K\u1ef3 \u2013 Ph\u00f2ng M\u00e1y t\u00ednh H\u00f3a h\u1ecdc<\/a><\/li>\n
    5. Gi\u1ea3i Nobel H\u00f3a h\u1ecdc 2013 cho M\u00f4 h\u00ecnh \u0111a t\u1ef7 l\u1ec7 cho c\u00e1c h\u1ec7 th\u1ed1ng h\u00f3a h\u1ecdc ph\u1ee9c t\u1ea1p<\/a><\/li>\n<\/ol>","protected":false},"featured_media":467940,"menu_order":0,"template":"","meta":{"_acf_changed":false,"content-type":"","inline_featured_image":false,"footnotes":""},"class_list":["post-476351","wiki","type-wiki","status-publish","has-post-thumbnail","hentry"],"acf":{"faq_title":"Frequently Asked Questions about Computational Chemistry: Bridging the Gap Between Theory and Experiment<\/mark>","faq_items":[{"question":"What is Computational Chemistry?","answer":"

      Computational chemistry is a branch of chemistry that uses computer simulation to solve chemical problems. It involves the use of methods of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids.<\/p>"},{"question":"When was the term \"Computational Chemistry\" first used?","answer":"

      The term \"computational chemistry\" was first used in a 1970 paper by the chemist Harden M. McConnell. However, the theoretical foundation of computational chemistry was established much earlier, in the 1920s and 1930s with the development of quantum mechanics.<\/p>"},{"question":"How does Computational Chemistry work?","answer":"

      Computational chemistry is based on the principles of quantum mechanics. It uses the Schr\u00f6dinger equation and the Born-Oppenheimer approximation to calculate the behavior of atoms and particles at the nanoscale. The molecular system is represented mathematically, and the computer iteratively solves the equations until it reaches a solution that aligns with quantum mechanics.<\/p>"},{"question":"What are the key features of Computational Chemistry?","answer":"

      The key features of computational chemistry include speed and scalability, precision, and flexibility. Computational chemistry allows for rapid simulations, provides detailed information about molecules, and can simulate and predict behaviors in a wide variety of conditions.<\/p>"},{"question":"What types of Computational Chemistry exist?","answer":"

      Computational chemistry methods are typically categorized into two main types: ab initio and semi-empirical. Ab initio methods are based purely on theory and do not require any experimental data. In contrast, semi-empirical methods use empirical data to simplify calculations.<\/p>"},{"question":"What are some applications and challenges of Computational Chemistry?","answer":"

      Computational chemistry is used in various areas, including drug design, materials science, and industrial chemistry. However, it also presents some challenges. The accuracy of results is often limited by the computational resources available. Also, the interpretation of the data requires a deep understanding of chemistry and quantum mechanics.<\/p>"},{"question":"What future technologies are related to Computational Chemistry?","answer":"

      Future advancements in computer technology, particularly in quantum computing and machine learning, are expected to shape computational chemistry. Quantum computing can potentially solve quantum mechanical equations more efficiently, and machine learning can help predict molecular properties based on existing datasets.<\/p>"},{"question":"How can proxy servers be used in Computational Chemistry?","answer":"

      Proxy servers can be used in computational chemistry to manage traffic, ensure data security, and access geo-restricted computational resources or databases. They can also be used to balance the load on computational servers, ensuring that computational tasks are evenly distributed, which is crucial for large-scale computational chemistry projects.<\/p>"}]},"_links":{"self":[{"href":"https:\/\/oneproxy.pro\/vn\/wp-json\/wp\/v2\/wiki\/476351","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/oneproxy.pro\/vn\/wp-json\/wp\/v2\/wiki"}],"about":[{"href":"https:\/\/oneproxy.pro\/vn\/wp-json\/wp\/v2\/types\/wiki"}],"version-history":[{"count":0,"href":"https:\/\/oneproxy.pro\/vn\/wp-json\/wp\/v2\/wiki\/476351\/revisions"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/oneproxy.pro\/vn\/wp-json\/wp\/v2\/media\/467940"}],"wp:attachment":[{"href":"https:\/\/oneproxy.pro\/vn\/wp-json\/wp\/v2\/media?parent=476351"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}