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Available in 50 languages" > <label id="p-lang-btn-label" for="p-lang-btn-checkbox" class="vector-dropdown-label cdx-button cdx-button--fake-button cdx-button--fake-button--enabled cdx-button--weight-quiet cdx-button--action-progressive mw-portlet-lang-heading-50" aria-hidden="true" ><span class="vector-icon mw-ui-icon-language-progressive mw-ui-icon-wikimedia-language-progressive"></span> <span class="vector-dropdown-label-text">50 languages</span> </label> <div class="vector-dropdown-content"> <div class="vector-menu-content"> <ul class="vector-menu-content-list"> <li class="interlanguage-link interwiki-af mw-list-item"><a href="https://af.wikipedia.org/wiki/Teoretiese_chemie" title="Teoretiese chemie – Afrikaans" lang="af" hreflang="af" data-title="Teoretiese chemie" data-language-autonym="Afrikaans" data-language-local-name="Afrikaans" class="interlanguage-link-target"><span>Afrikaans</span></a></li><li class="interlanguage-link interwiki-ar mw-list-item"><a href="https://ar.wikipedia.org/wiki/%D9%83%D9%8A%D9%85%D9%8A%D8%A7%D8%A1_%D9%86%D8%B8%D8%B1%D9%8A%D8%A9" title="كيمياء نظرية – Arabic" lang="ar" hreflang="ar" data-title="كيمياء نظرية" data-language-autonym="العربية" data-language-local-name="Arabic" class="interlanguage-link-target"><span>العربية</span></a></li><li class="interlanguage-link interwiki-bn mw-list-item"><a href="https://bn.wikipedia.org/wiki/%E0%A6%A4%E0%A6%BE%E0%A6%A4%E0%A7%8D%E0%A6%A4%E0%A7%8D%E0%A6%AC%E0%A6%BF%E0%A6%95_%E0%A6%B0%E0%A6%B8%E0%A6%BE%E0%A6%AF%E0%A6%BC%E0%A6%A8" title="তাত্ত্বিক রসায়ন – Bangla" lang="bn" hreflang="bn" data-title="তাত্ত্বিক রসায়ন" data-language-autonym="বাংলা" data-language-local-name="Bangla" class="interlanguage-link-target"><span>বাংলা</span></a></li><li class="interlanguage-link interwiki-zh-min-nan mw-list-item"><a href="https://zh-min-nan.wikipedia.org/wiki/L%C3%AD-l%C5%ABn_h%C3%B2a-ha%CC%8Dk" title="Lí-lūn hòa-ha̍k – Minnan" lang="nan" hreflang="nan" data-title="Lí-lūn hòa-ha̍k" data-language-autonym="閩南語 / Bân-lâm-gú" data-language-local-name="Minnan" class="interlanguage-link-target"><span>閩南語 / Bân-lâm-gú</span></a></li><li class="interlanguage-link interwiki-be mw-list-item"><a href="https://be.wikipedia.org/wiki/%D0%A2%D1%8D%D0%B0%D1%80%D1%8D%D1%82%D1%8B%D1%87%D0%BD%D0%B0%D1%8F_%D1%85%D1%96%D0%BC%D1%96%D1%8F" title="Тэарэтычная хімія – Belarusian" lang="be" hreflang="be" data-title="Тэарэтычная хімія" data-language-autonym="Беларуская" data-language-local-name="Belarusian" class="interlanguage-link-target"><span>Беларуская</span></a></li><li class="interlanguage-link interwiki-bg mw-list-item"><a href="https://bg.wikipedia.org/wiki/%D0%A2%D0%B5%D0%BE%D1%80%D0%B5%D1%82%D0%B8%D1%87%D0%BD%D0%B0_%D1%85%D0%B8%D0%BC%D0%B8%D1%8F" title="Теоретична химия – Bulgarian" lang="bg" hreflang="bg" data-title="Теоретична химия" data-language-autonym="Български" data-language-local-name="Bulgarian" class="interlanguage-link-target"><span>Български</span></a></li><li class="interlanguage-link interwiki-ca mw-list-item"><a href="https://ca.wikipedia.org/wiki/Qu%C3%ADmica_te%C3%B2rica" title="Química teòrica – Catalan" lang="ca" hreflang="ca" data-title="Química teòrica" data-language-autonym="Català" data-language-local-name="Catalan" class="interlanguage-link-target"><span>Català</span></a></li><li class="interlanguage-link interwiki-cs mw-list-item"><a href="https://cs.wikipedia.org/wiki/Teoretick%C3%A1_chemie" title="Teoretická chemie – Czech" lang="cs" hreflang="cs" data-title="Teoretická chemie" data-language-autonym="Čeština" data-language-local-name="Czech" class="interlanguage-link-target"><span>Čeština</span></a></li><li class="interlanguage-link interwiki-de mw-list-item"><a href="https://de.wikipedia.org/wiki/Theoretische_Chemie" title="Theoretische Chemie – German" lang="de" hreflang="de" data-title="Theoretische Chemie" data-language-autonym="Deutsch" data-language-local-name="German" class="interlanguage-link-target"><span>Deutsch</span></a></li><li class="interlanguage-link interwiki-es mw-list-item"><a href="https://es.wikipedia.org/wiki/Qu%C3%ADmica_te%C3%B3rica" title="Química teórica – Spanish" lang="es" hreflang="es" data-title="Química teórica" data-language-autonym="Español" data-language-local-name="Spanish" class="interlanguage-link-target"><span>Español</span></a></li><li class="interlanguage-link interwiki-eo mw-list-item"><a href="https://eo.wikipedia.org/wiki/Teoria_kemio" title="Teoria kemio – Esperanto" lang="eo" hreflang="eo" data-title="Teoria kemio" data-language-autonym="Esperanto" data-language-local-name="Esperanto" class="interlanguage-link-target"><span>Esperanto</span></a></li><li class="interlanguage-link interwiki-fa mw-list-item"><a href="https://fa.wikipedia.org/wiki/%D8%B4%DB%8C%D9%85%DB%8C_%D9%86%D8%B8%D8%B1%DB%8C" title="شیمی نظری – Persian" lang="fa" hreflang="fa" data-title="شیمی نظری" data-language-autonym="فارسی" data-language-local-name="Persian" class="interlanguage-link-target"><span>فارسی</span></a></li><li class="interlanguage-link interwiki-fr mw-list-item"><a href="https://fr.wikipedia.org/wiki/Chimie_th%C3%A9orique" title="Chimie théorique – French" lang="fr" hreflang="fr" data-title="Chimie théorique" data-language-autonym="Français" data-language-local-name="French" class="interlanguage-link-target"><span>Français</span></a></li><li class="interlanguage-link interwiki-ko mw-list-item"><a href="https://ko.wikipedia.org/wiki/%EC%9D%B4%EB%A1%A0%ED%99%94%ED%95%99" title="이론화학 – Korean" lang="ko" hreflang="ko" data-title="이론화학" data-language-autonym="한국어" data-language-local-name="Korean" class="interlanguage-link-target"><span>한국어</span></a></li><li class="interlanguage-link interwiki-hi mw-list-item"><a href="https://hi.wikipedia.org/wiki/%E0%A4%B8%E0%A5%88%E0%A4%A6%E0%A5%8D%E0%A4%A7%E0%A4%BE%E0%A4%A8%E0%A5%8D%E0%A4%A4%E0%A4%BF%E0%A4%95_%E0%A4%B0%E0%A4%B8%E0%A4%BE%E0%A4%AF%E0%A4%A8" title="सैद्धान्तिक रसायन – Hindi" lang="hi" hreflang="hi" data-title="सैद्धान्तिक रसायन" data-language-autonym="हिन्दी" data-language-local-name="Hindi" class="interlanguage-link-target"><span>हिन्दी</span></a></li><li class="interlanguage-link interwiki-hr mw-list-item"><a href="https://hr.wikipedia.org/wiki/Teorijska_kemija" title="Teorijska kemija – Croatian" lang="hr" hreflang="hr" data-title="Teorijska kemija" data-language-autonym="Hrvatski" data-language-local-name="Croatian" class="interlanguage-link-target"><span>Hrvatski</span></a></li><li class="interlanguage-link interwiki-id mw-list-item"><a href="https://id.wikipedia.org/wiki/Kimia_teoretis" title="Kimia teoretis – Indonesian" lang="id" hreflang="id" data-title="Kimia teoretis" data-language-autonym="Bahasa Indonesia" data-language-local-name="Indonesian" class="interlanguage-link-target"><span>Bahasa Indonesia</span></a></li><li class="interlanguage-link interwiki-it mw-list-item"><a href="https://it.wikipedia.org/wiki/Chimica_teorica" title="Chimica teorica – Italian" lang="it" hreflang="it" data-title="Chimica teorica" data-language-autonym="Italiano" data-language-local-name="Italian" class="interlanguage-link-target"><span>Italiano</span></a></li><li class="interlanguage-link interwiki-he mw-list-item"><a href="https://he.wikipedia.org/wiki/%D7%9B%D7%99%D7%9E%D7%99%D7%94_%D7%AA%D7%90%D7%95%D7%A8%D7%98%D7%99%D7%AA" title="כימיה תאורטית – Hebrew" lang="he" hreflang="he" data-title="כימיה תאורטית" data-language-autonym="עברית" data-language-local-name="Hebrew" class="interlanguage-link-target"><span>עברית</span></a></li><li class="interlanguage-link interwiki-la mw-list-item"><a href="https://la.wikipedia.org/wiki/Chemia_theoretica" title="Chemia theoretica – Latin" lang="la" hreflang="la" data-title="Chemia theoretica" data-language-autonym="Latina" data-language-local-name="Latin" class="interlanguage-link-target"><span>Latina</span></a></li><li class="interlanguage-link interwiki-lmo mw-list-item"><a href="https://lmo.wikipedia.org/wiki/Ch%C3%ADmica_teorica" title="Chímica teorica – Lombard" lang="lmo" hreflang="lmo" data-title="Chímica teorica" data-language-autonym="Lombard" data-language-local-name="Lombard" class="interlanguage-link-target"><span>Lombard</span></a></li><li class="interlanguage-link interwiki-hu mw-list-item"><a href="https://hu.wikipedia.org/wiki/Elm%C3%A9leti_k%C3%A9mia" title="Elméleti kémia – Hungarian" lang="hu" hreflang="hu" data-title="Elméleti kémia" data-language-autonym="Magyar" data-language-local-name="Hungarian" class="interlanguage-link-target"><span>Magyar</span></a></li><li class="interlanguage-link interwiki-ms mw-list-item"><a href="https://ms.wikipedia.org/wiki/Kimia_teori" title="Kimia teori – Malay" lang="ms" hreflang="ms" data-title="Kimia teori" data-language-autonym="Bahasa Melayu" data-language-local-name="Malay" class="interlanguage-link-target"><span>Bahasa Melayu</span></a></li><li class="interlanguage-link interwiki-mn mw-list-item"><a href="https://mn.wikipedia.org/wiki/%D0%9E%D0%BD%D0%BE%D0%BB%D1%8B%D0%BD_%D1%85%D0%B8%D0%BC%D0%B8" title="Онолын хими – Mongolian" lang="mn" hreflang="mn" data-title="Онолын хими" data-language-autonym="Монгол" data-language-local-name="Mongolian" class="interlanguage-link-target"><span>Монгол</span></a></li><li class="interlanguage-link interwiki-nl mw-list-item"><a href="https://nl.wikipedia.org/wiki/Theoretische_chemie" title="Theoretische chemie – Dutch" lang="nl" hreflang="nl" data-title="Theoretische chemie" data-language-autonym="Nederlands" data-language-local-name="Dutch" class="interlanguage-link-target"><span>Nederlands</span></a></li><li class="interlanguage-link interwiki-ja mw-list-item"><a href="https://ja.wikipedia.org/wiki/%E7%90%86%E8%AB%96%E5%8C%96%E5%AD%A6" title="理論化学 – Japanese" lang="ja" hreflang="ja" data-title="理論化学" data-language-autonym="日本語" data-language-local-name="Japanese" class="interlanguage-link-target"><span>日本語</span></a></li><li class="interlanguage-link interwiki-no mw-list-item"><a href="https://no.wikipedia.org/wiki/Teoretisk_kjemi" title="Teoretisk kjemi – Norwegian Bokmål" lang="nb" hreflang="nb" data-title="Teoretisk kjemi" data-language-autonym="Norsk bokmål" data-language-local-name="Norwegian Bokmål" class="interlanguage-link-target"><span>Norsk bokmål</span></a></li><li class="interlanguage-link interwiki-pl mw-list-item"><a href="https://pl.wikipedia.org/wiki/Chemia_teoretyczna" title="Chemia teoretyczna – Polish" lang="pl" hreflang="pl" data-title="Chemia teoretyczna" data-language-autonym="Polski" data-language-local-name="Polish" class="interlanguage-link-target"><span>Polski</span></a></li><li class="interlanguage-link interwiki-pt mw-list-item"><a href="https://pt.wikipedia.org/wiki/Qu%C3%ADmica_te%C3%B3rica" title="Química teórica – Portuguese" lang="pt" hreflang="pt" data-title="Química teórica" data-language-autonym="Português" data-language-local-name="Portuguese" class="interlanguage-link-target"><span>Português</span></a></li><li class="interlanguage-link interwiki-ro mw-list-item"><a href="https://ro.wikipedia.org/wiki/Chimie_teoretic%C4%83" title="Chimie teoretică – Romanian" lang="ro" hreflang="ro" data-title="Chimie teoretică" data-language-autonym="Română" data-language-local-name="Romanian" class="interlanguage-link-target"><span>Română</span></a></li><li class="interlanguage-link interwiki-ru mw-list-item"><a href="https://ru.wikipedia.org/wiki/%D0%A2%D0%B5%D0%BE%D1%80%D0%B5%D1%82%D0%B8%D1%87%D0%B5%D1%81%D0%BA%D0%B0%D1%8F_%D1%85%D0%B8%D0%BC%D0%B8%D1%8F" title="Теоретическая химия – Russian" lang="ru" hreflang="ru" data-title="Теоретическая химия" data-language-autonym="Русский" data-language-local-name="Russian" class="interlanguage-link-target"><span>Русский</span></a></li><li class="interlanguage-link interwiki-sq mw-list-item"><a href="https://sq.wikipedia.org/wiki/Kimia_teorike" title="Kimia teorike – Albanian" lang="sq" hreflang="sq" data-title="Kimia teorike" data-language-autonym="Shqip" data-language-local-name="Albanian" class="interlanguage-link-target"><span>Shqip</span></a></li><li class="interlanguage-link interwiki-simple mw-list-item"><a href="https://simple.wikipedia.org/wiki/Theoretical_chemistry" title="Theoretical chemistry – Simple English" lang="en-simple" hreflang="en-simple" data-title="Theoretical chemistry" data-language-autonym="Simple English" data-language-local-name="Simple English" class="interlanguage-link-target"><span>Simple English</span></a></li><li class="interlanguage-link interwiki-sk mw-list-item"><a href="https://sk.wikipedia.org/wiki/Teoretick%C3%A1_ch%C3%A9mia" title="Teoretická chémia – Slovak" lang="sk" hreflang="sk" data-title="Teoretická chémia" data-language-autonym="Slovenčina" data-language-local-name="Slovak" class="interlanguage-link-target"><span>Slovenčina</span></a></li><li class="interlanguage-link interwiki-sl mw-list-item"><a href="https://sl.wikipedia.org/wiki/Teoreti%C4%8Dna_kemija" title="Teoretična kemija – Slovenian" lang="sl" hreflang="sl" data-title="Teoretična kemija" data-language-autonym="Slovenščina" data-language-local-name="Slovenian" class="interlanguage-link-target"><span>Slovenščina</span></a></li><li class="interlanguage-link interwiki-sr mw-list-item"><a href="https://sr.wikipedia.org/wiki/Teorijska_hemija" title="Teorijska hemija – Serbian" lang="sr" hreflang="sr" data-title="Teorijska hemija" data-language-autonym="Српски / srpski" data-language-local-name="Serbian" class="interlanguage-link-target"><span>Српски / srpski</span></a></li><li class="interlanguage-link interwiki-sh mw-list-item"><a href="https://sh.wikipedia.org/wiki/Teoretska_hemija" title="Teoretska hemija – Serbo-Croatian" lang="sh" hreflang="sh" data-title="Teoretska hemija" data-language-autonym="Srpskohrvatski / српскохрватски" data-language-local-name="Serbo-Croatian" class="interlanguage-link-target"><span>Srpskohrvatski / српскохрватски</span></a></li><li class="interlanguage-link interwiki-fi mw-list-item"><a href="https://fi.wikipedia.org/wiki/Teoreettinen_kemia" title="Teoreettinen kemia – Finnish" lang="fi" hreflang="fi" data-title="Teoreettinen kemia" data-language-autonym="Suomi" data-language-local-name="Finnish" class="interlanguage-link-target"><span>Suomi</span></a></li><li class="interlanguage-link interwiki-sv mw-list-item"><a href="https://sv.wikipedia.org/wiki/Teoretisk_kemi" title="Teoretisk kemi – Swedish" lang="sv" hreflang="sv" data-title="Teoretisk kemi" data-language-autonym="Svenska" data-language-local-name="Swedish" class="interlanguage-link-target"><span>Svenska</span></a></li><li class="interlanguage-link interwiki-tl mw-list-item"><a href="https://tl.wikipedia.org/wiki/Kimikang_makateoriya" title="Kimikang makateoriya – Tagalog" lang="tl" hreflang="tl" data-title="Kimikang makateoriya" data-language-autonym="Tagalog" data-language-local-name="Tagalog" class="interlanguage-link-target"><span>Tagalog</span></a></li><li class="interlanguage-link interwiki-ta mw-list-item"><a href="https://ta.wikipedia.org/wiki/%E0%AE%95%E0%AF%8B%E0%AE%9F%E0%AF%8D%E0%AE%AA%E0%AE%BE%E0%AE%9F%E0%AF%8D%E0%AE%9F%E0%AF%81_%E0%AE%B5%E0%AF%87%E0%AE%A4%E0%AE%BF%E0%AE%AF%E0%AE%BF%E0%AE%AF%E0%AE%B2%E0%AF%8D" title="கோட்பாட்டு வேதியியல் – Tamil" lang="ta" hreflang="ta" data-title="கோட்பாட்டு வேதியியல்" data-language-autonym="தமிழ்" data-language-local-name="Tamil" class="interlanguage-link-target"><span>தமிழ்</span></a></li><li class="interlanguage-link interwiki-tt mw-list-item"><a href="https://tt.wikipedia.org/wiki/%D0%9D%D3%99%D0%B7%D0%B0%D1%80%D0%B8_%D1%85%D0%B8%D0%BC%D0%B8%D1%8F" title="Нәзари химия – Tatar" lang="tt" hreflang="tt" data-title="Нәзари химия" data-language-autonym="Татарча / tatarça" data-language-local-name="Tatar" class="interlanguage-link-target"><span>Татарча / tatarça</span></a></li><li class="interlanguage-link interwiki-tr mw-list-item"><a href="https://tr.wikipedia.org/wiki/Teorik_kimya" title="Teorik kimya – Turkish" lang="tr" hreflang="tr" data-title="Teorik kimya" data-language-autonym="Türkçe" data-language-local-name="Turkish" class="interlanguage-link-target"><span>Türkçe</span></a></li><li class="interlanguage-link interwiki-uk mw-list-item"><a href="https://uk.wikipedia.org/wiki/%D0%A2%D0%B5%D0%BE%D1%80%D0%B5%D1%82%D0%B8%D1%87%D0%BD%D0%B0_%D1%85%D1%96%D0%BC%D1%96%D1%8F" title="Теоретична хімія – Ukrainian" lang="uk" hreflang="uk" data-title="Теоретична хімія" data-language-autonym="Українська" data-language-local-name="Ukrainian" class="interlanguage-link-target"><span>Українська</span></a></li><li class="interlanguage-link interwiki-ur mw-list-item"><a href="https://ur.wikipedia.org/wiki/%D9%86%D8%B8%D8%B1%DB%8C%D8%A7%D8%AA%DB%8C_%DA%A9%DB%8C%D9%85%DB%8C%D8%A7%D8%A1" title="نظریاتی کیمیاء – Urdu" lang="ur" hreflang="ur" data-title="نظریاتی کیمیاء" data-language-autonym="اردو" data-language-local-name="Urdu" class="interlanguage-link-target"><span>اردو</span></a></li><li class="interlanguage-link interwiki-vi mw-list-item"><a href="https://vi.wikipedia.org/wiki/H%C3%B3a_h%E1%BB%8Dc_l%C3%BD_thuy%E1%BA%BFt" title="Hóa học lý thuyết – Vietnamese" lang="vi" hreflang="vi" data-title="Hóa học lý thuyết" data-language-autonym="Tiếng Việt" data-language-local-name="Vietnamese" class="interlanguage-link-target"><span>Tiếng Việt</span></a></li><li class="interlanguage-link interwiki-war mw-list-item"><a href="https://war.wikipedia.org/wiki/Kimika_teyoretikal" title="Kimika teyoretikal – Waray" lang="war" hreflang="war" data-title="Kimika teyoretikal" data-language-autonym="Winaray" data-language-local-name="Waray" class="interlanguage-link-target"><span>Winaray</span></a></li><li class="interlanguage-link interwiki-yi mw-list-item"><a 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<div id="siteSub" class="noprint">From Wikipedia, the free encyclopedia</div> </div> <div id="contentSub"><div id="mw-content-subtitle"></div></div> <div id="mw-content-text" class="mw-body-content"><div class="mw-content-ltr mw-parser-output" lang="en" dir="ltr"><div class="shortdescription nomobile noexcerpt noprint searchaux" style="display:none">Branch of chemistry</div> <figure class="mw-default-size" typeof="mw:File/Thumb"><a href="/wiki/File:Jacobus_van_%27t_Hoff_by_Perscheid_1904.jpg" class="mw-file-description"><img src="//upload.wikimedia.org/wikipedia/commons/thumb/3/33/Jacobus_van_%27t_Hoff_by_Perscheid_1904.jpg/170px-Jacobus_van_%27t_Hoff_by_Perscheid_1904.jpg" decoding="async" width="170" height="198" class="mw-file-element" srcset="//upload.wikimedia.org/wikipedia/commons/thumb/3/33/Jacobus_van_%27t_Hoff_by_Perscheid_1904.jpg/255px-Jacobus_van_%27t_Hoff_by_Perscheid_1904.jpg 1.5x, //upload.wikimedia.org/wikipedia/commons/thumb/3/33/Jacobus_van_%27t_Hoff_by_Perscheid_1904.jpg/340px-Jacobus_van_%27t_Hoff_by_Perscheid_1904.jpg 2x" data-file-width="671" data-file-height="782" /></a><figcaption><a href="/wiki/Jacobus_van_%27t_Hoff" class="mw-redirect" title="Jacobus van 't Hoff">Jacobus van 't Hoff</a> (1852–1911), an influential theoretical chemist and the first winner of the <a href="/wiki/Nobel_Prize_in_Chemistry" title="Nobel Prize in Chemistry">Nobel Prize in Chemistry</a>.</figcaption></figure> <p><b>Theoretical chemistry</b> is the branch of <a href="/wiki/Chemistry" title="Chemistry">chemistry</a> which develops <a href="/wiki/Scientific_theory" title="Scientific theory">theoretical generalizations</a> that are part of the theoretical arsenal of modern chemistry: for example, the concepts of <a href="/wiki/Chemical_bonding" class="mw-redirect" title="Chemical bonding">chemical bonding</a>, <a href="/wiki/Chemical_reaction" title="Chemical reaction">chemical reaction</a>, <a href="/wiki/Valence_(chemistry)" title="Valence (chemistry)">valence</a>, the <a href="/wiki/Potential_energy_surface" title="Potential energy surface">surface of potential energy</a>, <a href="/wiki/Molecular_orbital" title="Molecular orbital">molecular orbitals</a>, orbital interactions, and molecule activation. </p> <meta property="mw:PageProp/toc" /> <div class="mw-heading mw-heading2"><h2 id="Overview">Overview</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Theoretical_chemistry&action=edit&section=1" title="Edit section: Overview"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>Theoretical chemistry unites principles and concepts common to all branches of chemistry. Within the framework of theoretical chemistry, there is a systematization of chemical laws, principles and rules, their refinement and detailing, the construction of a hierarchy. The central place in theoretical chemistry is occupied by the doctrine of the interconnection of the structure and properties of molecular systems. It uses mathematical and physical methods to explain the structures and dynamics of chemical systems and to correlate, understand, and predict their thermodynamic and kinetic properties. In the most general sense, it is explanation of chemical phenomena by methods of <a href="/wiki/Theoretical_physics" title="Theoretical physics">theoretical physics</a>. In contrast to theoretical physics, in connection with the high complexity of chemical systems, theoretical chemistry, in addition to approximate mathematical methods, often uses semi-empirical and empirical methods. </p><p>In recent years, it has consisted primarily of <a href="/wiki/Quantum_chemistry" title="Quantum chemistry">quantum chemistry</a>, i.e., the application of quantum mechanics to problems in chemistry. Other major components include <a href="/wiki/Molecular_dynamics" title="Molecular dynamics">molecular dynamics</a>, <a href="/wiki/Statistical_thermodynamics" class="mw-redirect" title="Statistical thermodynamics">statistical thermodynamics</a> and theories of <a href="/wiki/Electrolyte" title="Electrolyte">electrolyte solutions</a>, <a href="/wiki/Chemical_reaction_network_theory" title="Chemical reaction network theory">reaction networks</a>, <a href="/wiki/Polymerization" title="Polymerization">polymerization</a>, <a href="/wiki/Catalysis" title="Catalysis">catalysis</a>, <a href="/wiki/Magnetic_moment#Examples_of_molecular_magnetism" title="Magnetic moment">molecular magnetism</a> and <a href="/wiki/Spectroscopy" title="Spectroscopy">spectroscopy</a>. </p><p>Modern theoretical chemistry may be roughly divided into the study of chemical structure and the study of chemical dynamics. The former includes studies of: electronic structure, potential energy surfaces, and force fields; vibrational-rotational motion; equilibrium properties of condensed-phase systems and macro-molecules. Chemical dynamics includes: bimolecular kinetics and the <a href="/wiki/Collision_theory" title="Collision theory">collision theory</a> of reactions and energy transfer; unimolecular rate theory and metastable states; condensed-phase and macromolecular aspects of dynamics. </p> <div class="mw-heading mw-heading2"><h2 id="Branches_of_theoretical_chemistry">Branches of theoretical chemistry</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Theoretical_chemistry&action=edit&section=2" title="Edit section: Branches of theoretical chemistry"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <dl><dt><a href="/wiki/Quantum_chemistry" title="Quantum chemistry">Quantum chemistry</a></dt> <dd>The application of <a href="/wiki/Quantum_mechanics" title="Quantum mechanics">quantum mechanics</a> or fundamental interactions to chemical and physico-chemical problems. Spectroscopic and magnetic properties are between the most frequently modelled.</dd> <dt><a href="/wiki/Computational_chemistry" title="Computational chemistry">Computational chemistry</a></dt> <dd>The application of <a href="/wiki/Computational_science" title="Computational science">scientific computing</a> to chemistry, involving approximation schemes such as <a href="/wiki/Hartree%E2%80%93Fock" class="mw-redirect" title="Hartree–Fock">Hartree–Fock</a>, <a href="/wiki/Post-Hartree%E2%80%93Fock" class="mw-redirect" title="Post-Hartree–Fock">post-Hartree–Fock</a>, <a href="/wiki/Density_functional_theory" title="Density functional theory">density functional theory</a>, <a href="/wiki/Semi-empirical_quantum_chemistry_method" title="Semi-empirical quantum chemistry method">semiempirical methods</a> (such as <a href="/wiki/PM3_(chemistry)" title="PM3 (chemistry)">PM3</a>) or <a href="/wiki/Force_field_(chemistry)" title="Force field (chemistry)">force field</a> methods. Molecular shape is the most frequently predicted property. Computers can also predict vibrational spectra and vibronic coupling, but also acquire and Fourier transform Infra-red Data into frequency information. The comparison with predicted vibrations supports the predicted shape.</dd> <dt><a href="/wiki/Molecular_modelling" title="Molecular modelling">Molecular modelling</a></dt> <dd>Methods for modelling molecular structures without necessarily referring to quantum mechanics. Examples are <a href="/wiki/Docking_(molecular)" title="Docking (molecular)">molecular docking</a>, <a href="/wiki/Protein-protein_docking" class="mw-redirect" title="Protein-protein docking">protein-protein docking</a>, <a href="/wiki/Drug_design" title="Drug design">drug design</a>, <a href="/wiki/Combinatorial_chemistry" title="Combinatorial chemistry">combinatorial chemistry</a>. The fitting of shape and electric potential are the driving factor in this graphical approach.</dd> <dt><a href="/wiki/Molecular_dynamics" title="Molecular dynamics">Molecular dynamics</a></dt> <dd>Application of <a href="/wiki/Classical_mechanics" title="Classical mechanics">classical mechanics</a> for simulating the movement of the nuclei of an assembly of atoms and molecules. The rearrangement of molecules within an ensemble is controlled by Van der Waals forces and promoted by temperature.</dd> <dt><a href="/wiki/Molecular_mechanics" title="Molecular mechanics">Molecular mechanics</a></dt> <dd>Modeling of the intra- and inter-molecular interaction <a href="/wiki/Potential_energy_surface" title="Potential energy surface">potential energy surfaces</a> via potentials. The latter are usually parameterized from ab initio calculations.</dd> <dt><a href="/wiki/Mathematical_chemistry" title="Mathematical chemistry">Mathematical chemistry</a></dt> <dd>Discussion and prediction of the molecular structure using mathematical methods without necessarily referring to quantum mechanics. Topology is a branch of mathematics that allows researchers to predict properties of flexible finite size bodies like <a href="/wiki/Cluster_chemistry" class="mw-redirect" title="Cluster chemistry">clusters</a>.</dd> <dt><a href="/wiki/Chemical_kinetics" title="Chemical kinetics">Chemical kinetics</a></dt> <dd>Theoretical study of the <a href="/wiki/Dynamical_system" title="Dynamical system">dynamical systems</a> associated to reactive <a href="/wiki/Chemical" class="mw-redirect" title="Chemical">chemicals</a>, the <a href="/wiki/Activated_complex" title="Activated complex">activated complex</a> and their corresponding <a href="/wiki/Differential_equation" title="Differential equation">differential equations</a>.</dd> <dt><a href="/wiki/Cheminformatics" title="Cheminformatics">Cheminformatics</a> (also known as <b>chemoinformatics</b>)</dt> <dd>The use of computer and informational techniques, applied to crop information to solve problems in the field of chemistry.</dd> <dt><a href="/wiki/Chemical_engineering" title="Chemical engineering">Chemical engineering</a></dt> <dd>The application of chemistry to <a href="/wiki/Chemical_industry" title="Chemical industry">industrial processes</a> to conduct <a href="/wiki/Research_and_development" title="Research and development">research and development</a>. This allows for development and improvement of <a href="/wiki/New_product_development" title="New product development">new</a> and existing products and <a href="/wiki/List_of_manufacturing_processes" title="List of manufacturing processes">manufacturing processes</a>.</dd> <dt><a href="/wiki/Chemical_thermodynamics" title="Chemical thermodynamics">Chemical thermodynamics</a></dt> <dd>The study of the relationship between heat, work, and energy in chemical reactions and processes, with focus on <a href="/wiki/Entropy" title="Entropy">entropy</a>, <a href="/wiki/Enthalpy" title="Enthalpy">enthalpy</a>, and <a href="/wiki/Gibbs_free_energy" title="Gibbs free energy">Gibbs free energy</a> to understand reaction spontaneity and equilibrium.</dd> <dt><a href="/wiki/Statistical_mechanics" title="Statistical mechanics">Statistical mechanics</a></dt> <dd>The application of statistical mechanics to predict and explain <a href="/wiki/Thermodynamics" title="Thermodynamics">thermodynamic</a> properties of chemical systems, connecting molecular behavior with macroscopic properties.</dd></dl> <div class="mw-heading mw-heading2"><h2 id="Closely_related_disciplines">Closely related disciplines</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Theoretical_chemistry&action=edit&section=3" title="Edit section: Closely related disciplines"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>Historically, the major field of application of theoretical chemistry has been in the following fields of research: </p> <ul><li><a href="/wiki/Atomic_physics" title="Atomic physics">Atomic physics</a>: The discipline dealing with electrons and atomic nuclei.</li> <li><a href="/wiki/Molecular_physics" title="Molecular physics">Molecular physics</a>: The discipline of the electrons surrounding the molecular nuclei and of movement of the nuclei. This term usually refers to the study of molecules made of a few atoms in the gas phase. But some consider that molecular physics is also the study of bulk properties of chemicals in terms of molecules.</li> <li><a href="/wiki/Physical_chemistry" title="Physical chemistry">Physical chemistry</a> and <a href="/wiki/Chemical_physics" title="Chemical physics">chemical physics</a>: Chemistry investigated via physical methods like <a href="/wiki/Laser" title="Laser">laser</a> techniques, <a href="/wiki/Scanning_tunneling_microscope" title="Scanning tunneling microscope">scanning tunneling microscope</a>, etc. The formal distinction between both fields is that physical chemistry is a branch of chemistry while chemical physics is a branch of physics. In practice this distinction is quite vague.</li> <li><a href="/wiki/Many-body_theory" class="mw-redirect" title="Many-body theory">Many-body theory</a>: The discipline studying the effects which appear in systems with large number of constituents. It is based on <a href="/wiki/Quantum_physics" class="mw-redirect" title="Quantum physics">quantum physics</a> – mostly <a href="/wiki/Second_quantization" title="Second quantization">second quantization</a> formalism – and <a href="/wiki/Quantum_electrodynamics" title="Quantum electrodynamics">quantum electrodynamics</a>.</li></ul> <p>Hence, theoretical chemistry has emerged as a branch of research. With the rise of the <a href="/wiki/Density_functional_theory" title="Density functional theory">density functional theory</a> and other methods like <a href="/wiki/Molecular_mechanics" title="Molecular mechanics">molecular mechanics</a>, the range of application has been extended to chemical systems which are relevant to other fields of chemistry and physics, including <a href="/wiki/Biochemistry" title="Biochemistry">biochemistry</a>, <a href="/wiki/Condensed_matter_physics" title="Condensed matter physics">condensed matter physics</a>, <a href="/wiki/Nanotechnology" title="Nanotechnology">nanotechnology</a> or <a href="/wiki/Molecular_biology" title="Molecular biology">molecular biology</a>. </p> <div class="mw-heading mw-heading2"><h2 id="See_also">See also</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Theoretical_chemistry&action=edit&section=4" title="Edit section: See also"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li><a href="/wiki/List_of_unsolved_problems_in_chemistry" title="List of unsolved problems in chemistry">List of unsolved problems in chemistry</a></li></ul> <div class="mw-heading mw-heading2"><h2 id="Bibliography">Bibliography</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Theoretical_chemistry&action=edit&section=5" title="Edit section: Bibliography"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li>Attila Szabo and Neil S. Ostlund, <i>Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory</i>, Dover Publications; New Ed edition (1996) <style data-mw-deduplicate="TemplateStyles:r1238218222">.mw-parser-output cite.citation{font-style:inherit;word-wrap:break-word}.mw-parser-output .citation q{quotes:"\"""\"""'""'"}.mw-parser-output .citation:target{background-color:rgba(0,127,255,0.133)}.mw-parser-output .id-lock-free.id-lock-free a{background:url("//upload.wikimedia.org/wikipedia/commons/6/65/Lock-green.svg")right 0.1em center/9px no-repeat}.mw-parser-output .id-lock-limited.id-lock-limited a,.mw-parser-output .id-lock-registration.id-lock-registration a{background:url("//upload.wikimedia.org/wikipedia/commons/d/d6/Lock-gray-alt-2.svg")right 0.1em center/9px no-repeat}.mw-parser-output .id-lock-subscription.id-lock-subscription a{background:url("//upload.wikimedia.org/wikipedia/commons/a/aa/Lock-red-alt-2.svg")right 0.1em center/9px no-repeat}.mw-parser-output .cs1-ws-icon a{background:url("//upload.wikimedia.org/wikipedia/commons/4/4c/Wikisource-logo.svg")right 0.1em center/12px no-repeat}body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .id-lock-free a,body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .id-lock-limited a,body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .id-lock-registration a,body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .id-lock-subscription a,body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .cs1-ws-icon a{background-size:contain;padding:0 1em 0 0}.mw-parser-output .cs1-code{color:inherit;background:inherit;border:none;padding:inherit}.mw-parser-output .cs1-hidden-error{display:none;color:var(--color-error,#d33)}.mw-parser-output .cs1-visible-error{color:var(--color-error,#d33)}.mw-parser-output .cs1-maint{display:none;color:#085;margin-left:0.3em}.mw-parser-output .cs1-kern-left{padding-left:0.2em}.mw-parser-output .cs1-kern-right{padding-right:0.2em}.mw-parser-output .citation .mw-selflink{font-weight:inherit}@media screen{.mw-parser-output .cs1-format{font-size:95%}html.skin-theme-clientpref-night .mw-parser-output .cs1-maint{color:#18911f}}@media screen and (prefers-color-scheme:dark){html.skin-theme-clientpref-os .mw-parser-output .cs1-maint{color:#18911f}}</style><a href="/wiki/ISBN_(identifier)" class="mw-redirect" title="ISBN (identifier)">ISBN</a> <a href="/wiki/Special:BookSources/0-486-69186-1" title="Special:BookSources/0-486-69186-1">0-486-69186-1</a>, <link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><a href="/wiki/ISBN_(identifier)" class="mw-redirect" title="ISBN (identifier)">ISBN</a> <a href="/wiki/Special:BookSources/978-0-486-69186-2" title="Special:BookSources/978-0-486-69186-2">978-0-486-69186-2</a></li> <li>Robert G. Parr and Weitao Yang, <i>Density-Functional Theory of Atoms and Molecules</i>, Oxford Science Publications; first published in 1989; <link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><a href="/wiki/ISBN_(identifier)" class="mw-redirect" title="ISBN (identifier)">ISBN</a> <a href="/wiki/Special:BookSources/0-19-504279-4" title="Special:BookSources/0-19-504279-4">0-19-504279-4</a>, <link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><a href="/wiki/ISBN_(identifier)" class="mw-redirect" title="ISBN (identifier)">ISBN</a> <a href="/wiki/Special:BookSources/0-19-509276-7" title="Special:BookSources/0-19-509276-7">0-19-509276-7</a></li> <li>D. J. Tannor, V. Kazakov and V. Orlov, Control of Photochemical Branching: Novel Procedures for Finding Optimal Pulses and Global Upper Bounds, in Time Dependent Quantum Molecular Dynamics, J. Broeckhove and L. Lathouwers, eds., 347-360 (Plenum, 1992)</li></ul> <div class="navbox-styles"><style data-mw-deduplicate="TemplateStyles:r1129693374">.mw-parser-output .hlist dl,.mw-parser-output .hlist ol,.mw-parser-output .hlist ul{margin:0;padding:0}.mw-parser-output .hlist dd,.mw-parser-output .hlist dt,.mw-parser-output .hlist li{margin:0;display:inline}.mw-parser-output .hlist.inline,.mw-parser-output .hlist.inline dl,.mw-parser-output .hlist.inline ol,.mw-parser-output .hlist.inline ul,.mw-parser-output .hlist dl dl,.mw-parser-output .hlist dl ol,.mw-parser-output .hlist dl ul,.mw-parser-output .hlist ol dl,.mw-parser-output .hlist ol ol,.mw-parser-output .hlist ol ul,.mw-parser-output .hlist ul dl,.mw-parser-output .hlist ul ol,.mw-parser-output .hlist ul ul{display:inline}.mw-parser-output .hlist .mw-empty-li{display:none}.mw-parser-output .hlist dt::after{content:": "}.mw-parser-output .hlist dd::after,.mw-parser-output .hlist li::after{content:" · ";font-weight:bold}.mw-parser-output .hlist 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class="navbox-abovebelow" colspan="2"><div> <ul><li><a href="/wiki/Glossary_of_chemical_formulae" title="Glossary of chemical formulae">Glossary of chemical formulae</a></li> <li><a href="/wiki/List_of_biomolecules" title="List of biomolecules">List of biomolecules</a></li> <li><a href="/wiki/List_of_inorganic_compounds" title="List of inorganic compounds">List of inorganic compounds</a></li> <li><a href="/wiki/Periodic_table" title="Periodic table">Periodic table</a></li></ul> </div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Analytical_chemistry" title="Analytical chemistry">Analytical</a></th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Instrumental_chemistry" title="Instrumental chemistry">Instrumental chemistry</a></li> <li><a href="/wiki/Electroanalytical_methods" title="Electroanalytical methods">Electroanalytical methods</a></li> <li><a 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process</a></li> <li><a href="/wiki/Chromatography" title="Chromatography">Chromatography</a> <ul><li><a href="/wiki/Gas_chromatography" title="Gas chromatography">GC</a></li> <li><a href="/wiki/High-performance_liquid_chromatography" title="High-performance liquid chromatography">HPLC</a></li></ul></li> <li><a href="/wiki/Crystallography" title="Crystallography">Crystallography</a></li> <li><a href="/wiki/Characterization_(materials_science)" title="Characterization (materials science)">Characterization</a></li> <li><a href="/wiki/Titration" title="Titration">Titration</a></li> <li><a href="/wiki/Wet_chemistry" title="Wet chemistry">Wet chemistry</a></li> <li><a href="/wiki/Calorimetry" title="Calorimetry">Calorimetry</a></li> <li><a href="/wiki/Elemental_analysis" title="Elemental analysis">Elemental analysis</a></li></ul> </div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a class="mw-selflink selflink">Theoretical</a></th><td class="navbox-list-with-group 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href="/wiki/Discovery_of_chemical_elements" title="Discovery of chemical elements">of element discoveries</a></li></ul></li> <li>"<a href="/wiki/The_central_science" title="The central science">The central science</a>"</li> <li><a href="/wiki/Chemical_reaction" title="Chemical reaction">Chemical reaction</a> <ul><li><a href="/wiki/Catalysis" title="Catalysis">Catalysis</a></li></ul></li> <li><a href="/wiki/Chemical_element" title="Chemical element">Chemical element</a></li> <li><a href="/wiki/Chemical_compound" title="Chemical compound">Chemical compound</a></li> <li><a href="/wiki/Atom" title="Atom">Atom</a></li> <li><a href="/wiki/Molecule" title="Molecule">Molecule</a></li> <li><a href="/wiki/Ion" title="Ion">Ion</a></li> <li><a href="/wiki/Chemical_substance" title="Chemical substance">Chemical substance</a></li> <li><a href="/wiki/Chemical_bond" title="Chemical bond">Chemical bond</a></li> <li><a href="/wiki/Alchemy" title="Alchemy">Alchemy</a></li> <li><a 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