Computational chemistry
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. It is necessary because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials.
academic discipline
primaryTopic
Computational chemistry
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. It is necessary because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials.
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A química computacional é o ra ...... colisão com outras partículas.
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Chemia obliczeniowa – dziedzin ...... ria konfiguracji elektronowej.
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Computational chemistry is a b ...... g molecules to a given target.
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Computationele chemie is een d ...... n in de computationele chemie.
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La chimica computazionale è la ...... ware sufficientemente potenti.
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La chimie numérique ou chimie ...... s la chimie et l'informatique.
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La química computacional o quí ...... usan en conjunto a la teoría.
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Вычислительная химия — раздел ...... ию химических проблем и задач.
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الكيمياء الحسابية أو الحاسوبية ...... ساعدها على توفير الوقت والمال.
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計算化学(けいさんかがく、computational che ...... * 分子力学法(MM法)
* 密度汎関数法(DFT法)
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740,631,448
hypernym
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A química computacional é o ra ...... de novos fármacos e materiais.
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Chemia obliczeniowa – dziedzin ...... układach ponadcząsteczkowych.
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Computational chemistry is a b ...... gn of new drugs and materials.
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Computationele chemie is een d ...... en scheikunde, hoewel daarvoor
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La chimica computazionale è la ...... vederne le proprietà chimiche.
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La chimie numérique ou chimie ...... l'énergie totale, l'énergie d
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La química computacional o quí ...... vos medicamentos y materiales.
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Вычислительная химия — раздел ...... аблюдаемые химические явления.
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الكيمياء الحسابية أو الحاسوبية ...... ساعدها على توفير الوقت والمال.
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計算化学(けいさんかがく、computational che ...... * 分子力学法(MM法)
* 密度汎関数法(DFT法)
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label
Chemia obliczeniowa
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Chimica computazionale
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Chimie numérique
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Computational chemistry
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Computationele chemie
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Química computacional
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Química computacional
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Вычислительная химия
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كيمياء حاسوبية
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計算化学
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