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class="vector-toc-text"> <span class="vector-toc-numb">1</span> <span>Koncepti</span> </div> </a> <ul id="toc-Koncepti-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Softverski_paketi" class="vector-toc-list-item vector-toc-level-1 vector-toc-list-item-expanded"> <a class="vector-toc-link" href="#Softverski_paketi"> <div class="vector-toc-text"> <span class="vector-toc-numb">2</span> <span>Softverski paketi</span> </div> </a> <ul id="toc-Softverski_paketi-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Povezano" class="vector-toc-list-item vector-toc-level-1 vector-toc-list-item-expanded"> <a class="vector-toc-link" href="#Povezano"> <div class="vector-toc-text"> <span class="vector-toc-numb">3</span> <span>Povezano</span> </div> </a> <ul id="toc-Povezano-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Reference" class="vector-toc-list-item vector-toc-level-1 vector-toc-list-item-expanded"> <a class="vector-toc-link" href="#Reference"> <div class="vector-toc-text"> <span class="vector-toc-numb">4</span> <span>Reference</span> </div> </a> <ul id="toc-Reference-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Literatura" class="vector-toc-list-item vector-toc-level-1 vector-toc-list-item-expanded"> <a class="vector-toc-link" href="#Literatura"> <div class="vector-toc-text"> <span class="vector-toc-numb">5</span> <span>Literatura</span> </div> </a> <ul id="toc-Literatura-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Spoljašnje_veze" class="vector-toc-list-item vector-toc-level-1 vector-toc-list-item-expanded"> <a class="vector-toc-link" href="#Spoljašnje_veze"> <div class="vector-toc-text"> <span class="vector-toc-numb">6</span> <span>Spoljašnje veze</span> </div> </a> <ul id="toc-Spoljašnje_veze-sublist" class="vector-toc-list"> </ul> </li> </ul> </div> </div> </nav> </div> </div> <div class="mw-content-container"> <main id="content" class="mw-body"> <header class="mw-body-header vector-page-titlebar"> <nav aria-label="Sadržaj" class="vector-toc-landmark"> <div id="vector-page-titlebar-toc" class="vector-dropdown vector-page-titlebar-toc vector-button-flush-left" lang="sh-Latn" dir="ltr"> <input type="checkbox" id="vector-page-titlebar-toc-checkbox" role="button" aria-haspopup="true" data-event-name="ui.dropdown-vector-page-titlebar-toc" class="vector-dropdown-checkbox " aria-label="Prikaži/sakrij sadržaj" > <label id="vector-page-titlebar-toc-label" for="vector-page-titlebar-toc-checkbox" class="vector-dropdown-label cdx-button cdx-button--fake-button cdx-button--fake-button--enabled cdx-button--weight-quiet cdx-button--icon-only " aria-hidden="true" ><span class="vector-icon mw-ui-icon-listBullet mw-ui-icon-wikimedia-listBullet"></span> <span class="vector-dropdown-label-text">Prikaži/sakrij sadržaj</span> </label> <div class="vector-dropdown-content"> <div id="vector-page-titlebar-toc-unpinned-container" class="vector-unpinned-container"> </div> </div> </div> </nav> <h1 id="firstHeading" class="firstHeading mw-first-heading" lang="sh-Latn" dir="ltr"><span class="mw-page-title-main">Računarska hemija</span></h1> <div id="p-lang-btn" class="vector-dropdown mw-portlet mw-portlet-lang" lang="sh-Latn" dir="ltr"> <input type="checkbox" id="p-lang-btn-checkbox" role="button" aria-haspopup="true" data-event-name="ui.dropdown-p-lang-btn" class="vector-dropdown-checkbox mw-interlanguage-selector" aria-label="Prijedi na druge jezične varijante članka. Dostupno je na 48 jezika" > <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-48" 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">48 jezika</span> </label> <div class="vector-dropdown-content"> <div class="vector-menu-content"> <ul class="vector-menu-content-list"> <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_%D8%AD%D8%A7%D8%B3%D9%88%D8%A8%D9%8A%D8%A9" title="كيمياء حاسوبية — Arapski" lang="ar" hreflang="ar" data-title="كيمياء حاسوبية" data-language-autonym="العربية" data-language-local-name="Arapski" class="interlanguage-link-target"><span>العربية</span></a></li><li class="interlanguage-link interwiki-ast mw-list-item"><a href="https://ast.wikipedia.org/wiki/Qu%C3%ADmica_computacional" title="Química computacional — Asturijski" lang="ast" hreflang="ast" data-title="Química computacional" data-language-autonym="Asturianu" data-language-local-name="Asturijski" class="interlanguage-link-target"><span>Asturianu</span></a></li><li class="interlanguage-link interwiki-bg mw-list-item"><a href="https://bg.wikipedia.org/wiki/%D0%98%D0%B7%D1%87%D0%B8%D1%81%D0%BB%D0%B8%D1%82%D0%B5%D0%BB%D0%BD%D0%B0_%D1%85%D0%B8%D0%BC%D0%B8%D1%8F" title="Изчислителна химия — Bugarski" lang="bg" hreflang="bg" data-title="Изчислителна химия" data-language-autonym="Български" data-language-local-name="Bugarski" class="interlanguage-link-target"><span>Български</span></a></li><li class="interlanguage-link interwiki-bn mw-list-item"><a href="https://bn.wikipedia.org/wiki/%E0%A6%AA%E0%A6%B0%E0%A6%BF%E0%A6%97%E0%A6%A3%E0%A6%A8%E0%A6%BE%E0%A6%AE%E0%A7%82%E0%A6%B2%E0%A6%95_%E0%A6%B0%E0%A6%B8%E0%A6%BE%E0%A6%AF%E0%A6%BC%E0%A6%A8" title="পরিগণনামূলক রসায়ন — Bengalski" lang="bn" hreflang="bn" data-title="পরিগণনামূলক রসায়ন" data-language-autonym="বাংলা" data-language-local-name="Bengalski" class="interlanguage-link-target"><span>বাংলা</span></a></li><li class="interlanguage-link interwiki-ca mw-list-item"><a href="https://ca.wikipedia.org/wiki/Qu%C3%ADmica_computacional" title="Química computacional — Katalonski" lang="ca" hreflang="ca" data-title="Química computacional" data-language-autonym="Català" data-language-local-name="Katalonski" 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/V%C3%BDpo%C4%8Detn%C3%AD_chemie" title="Výpočetní chemie — Češki" lang="cs" hreflang="cs" data-title="Výpočetní chemie" data-language-autonym="Čeština" data-language-local-name="Češki" class="interlanguage-link-target"><span>Čeština</span></a></li><li class="interlanguage-link interwiki-el mw-list-item"><a href="https://el.wikipedia.org/wiki/%CE%A5%CF%80%CE%BF%CE%BB%CE%BF%CE%B3%CE%B9%CF%83%CF%84%CE%B9%CE%BA%CE%AE_%CF%87%CE%B7%CE%BC%CE%B5%CE%AF%CE%B1" title="Υπολογιστική χημεία — Grčki" lang="el" hreflang="el" data-title="Υπολογιστική χημεία" data-language-autonym="Ελληνικά" data-language-local-name="Grčki" class="interlanguage-link-target"><span>Ελληνικά</span></a></li><li class="interlanguage-link interwiki-en badge-Q17437798 badge-goodarticle mw-list-item" title="dobar članak"><a href="https://en.wikipedia.org/wiki/Computational_chemistry" title="Computational chemistry — Engleski" lang="en" hreflang="en" data-title="Computational chemistry" data-language-autonym="English" data-language-local-name="Engleski" class="interlanguage-link-target"><span>English</span></a></li><li class="interlanguage-link interwiki-eo mw-list-item"><a href="https://eo.wikipedia.org/wiki/Komputika_kemio" title="Komputika kemio — Esperanto" lang="eo" hreflang="eo" data-title="Komputika kemio" data-language-autonym="Esperanto" data-language-local-name="Esperanto" class="interlanguage-link-target"><span>Esperanto</span></a></li><li class="interlanguage-link interwiki-es mw-list-item"><a href="https://es.wikipedia.org/wiki/Qu%C3%ADmica_computacional" title="Química computacional — Španski" lang="es" hreflang="es" data-title="Química computacional" data-language-autonym="Español" data-language-local-name="Španski" class="interlanguage-link-target"><span>Español</span></a></li><li class="interlanguage-link interwiki-et mw-list-item"><a href="https://et.wikipedia.org/wiki/Arvutuskeemia" title="Arvutuskeemia — Estonski" lang="et" hreflang="et" data-title="Arvutuskeemia" data-language-autonym="Eesti" data-language-local-name="Estonski" class="interlanguage-link-target"><span>Eesti</span></a></li><li class="interlanguage-link interwiki-eu mw-list-item"><a href="https://eu.wikipedia.org/wiki/Kimika_konputazional" title="Kimika konputazional — Baskijski" lang="eu" hreflang="eu" data-title="Kimika konputazional" data-language-autonym="Euskara" data-language-local-name="Baskijski" class="interlanguage-link-target"><span>Euskara</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%85%D8%AD%D8%A7%D8%B3%D8%A8%D8%A7%D8%AA%DB%8C" title="شیمی محاسباتی — Persijski" lang="fa" hreflang="fa" data-title="شیمی محاسباتی" data-language-autonym="فارسی" data-language-local-name="Persijski" class="interlanguage-link-target"><span>فارسی</span></a></li><li class="interlanguage-link interwiki-fi mw-list-item"><a href="https://fi.wikipedia.org/wiki/Laskennallinen_kemia" title="Laskennallinen kemia — Finski" lang="fi" hreflang="fi" data-title="Laskennallinen kemia" data-language-autonym="Suomi" data-language-local-name="Finski" class="interlanguage-link-target"><span>Suomi</span></a></li><li class="interlanguage-link interwiki-fr mw-list-item"><a href="https://fr.wikipedia.org/wiki/Chimie_num%C3%A9rique" title="Chimie numérique — Francuski" lang="fr" hreflang="fr" data-title="Chimie numérique" data-language-autonym="Français" data-language-local-name="Francuski" class="interlanguage-link-target"><span>Français</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%97%D7%99%D7%A9%D7%95%D7%91%D7%99%D7%AA" title="כימיה חישובית — Hebrejski" lang="he" hreflang="he" data-title="כימיה חישובית" data-language-autonym="עברית" data-language-local-name="Hebrejski" class="interlanguage-link-target"><span>עברית</span></a></li><li class="interlanguage-link interwiki-hi mw-list-item"><a href="https://hi.wikipedia.org/wiki/%E0%A4%85%E0%A4%AD%E0%A4%BF%E0%A4%95%E0%A4%B2%E0%A4%A8%E0%A4%BE%E0%A4%A4%E0%A5%8D%E0%A4%AE%E0%A4%95_%E0%A4%B0%E0%A4%B8%E0%A4%BE%E0%A4%AF%E0%A4%A8" title="अभिकलनात्मक रसायन — Hindi" lang="hi" hreflang="hi" data-title="अभिकलनात्मक 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/Ra%C4%8Dunska_kemija" title="Računska kemija — Hrvatski" lang="hr" hreflang="hr" data-title="Računska kemija" data-language-autonym="Hrvatski" data-language-local-name="Hrvatski" class="interlanguage-link-target"><span>Hrvatski</span></a></li><li class="interlanguage-link interwiki-hu mw-list-item"><a href="https://hu.wikipedia.org/wiki/Sz%C3%A1m%C3%ADt%C3%B3g%C3%A9pes_k%C3%A9mia" title="Számítógépes kémia — Mađarski" lang="hu" hreflang="hu" data-title="Számítógépes kémia" data-language-autonym="Magyar" data-language-local-name="Mađarski" class="interlanguage-link-target"><span>Magyar</span></a></li><li class="interlanguage-link interwiki-hy mw-list-item"><a href="https://hy.wikipedia.org/wiki/%D5%80%D5%A1%D5%B7%D5%BE%D5%B8%D5%B2%D5%A1%D5%AF%D5%A1%D5%B6_%D6%84%D5%AB%D5%B4%D5%AB%D5%A1" title="Հաշվողական քիմիա — Jermenski" lang="hy" hreflang="hy" data-title="Հաշվողական քիմիա" data-language-autonym="Հայերեն" data-language-local-name="Jermenski" class="interlanguage-link-target"><span>Հայերեն</span></a></li><li class="interlanguage-link interwiki-id mw-list-item"><a href="https://id.wikipedia.org/wiki/Kimia_komputasi" title="Kimia komputasi — Indonezijski" lang="id" hreflang="id" data-title="Kimia komputasi" data-language-autonym="Bahasa Indonesia" data-language-local-name="Indonezijski" class="interlanguage-link-target"><span>Bahasa Indonesia</span></a></li><li class="interlanguage-link interwiki-io mw-list-item"><a href="https://io.wikipedia.org/wiki/Informatikala_kemio" title="Informatikala kemio — Ido" lang="io" hreflang="io" data-title="Informatikala kemio" data-language-autonym="Ido" data-language-local-name="Ido" class="interlanguage-link-target"><span>Ido</span></a></li><li class="interlanguage-link interwiki-it mw-list-item"><a href="https://it.wikipedia.org/wiki/Chimica_computazionale" title="Chimica computazionale — Italijanski" lang="it" hreflang="it" data-title="Chimica computazionale" data-language-autonym="Italiano" data-language-local-name="Italijanski" class="interlanguage-link-target"><span>Italiano</span></a></li><li class="interlanguage-link interwiki-ja mw-list-item"><a href="https://ja.wikipedia.org/wiki/%E8%A8%88%E7%AE%97%E5%8C%96%E5%AD%A6" title="計算化学 — Japanski" lang="ja" hreflang="ja" data-title="計算化学" data-language-autonym="日本語" data-language-local-name="Japanski" class="interlanguage-link-target"><span>日本語</span></a></li><li class="interlanguage-link interwiki-ko mw-list-item"><a href="https://ko.wikipedia.org/wiki/%EA%B3%84%EC%82%B0%ED%99%94%ED%95%99" title="계산화학 — Korejski" lang="ko" hreflang="ko" data-title="계산화학" data-language-autonym="한국어" data-language-local-name="Korejski" class="interlanguage-link-target"><span>한국어</span></a></li><li class="interlanguage-link interwiki-mn mw-list-item"><a href="https://mn.wikipedia.org/wiki/%D0%A2%D0%BE%D0%BE%D1%86%D0%BE%D0%BE%D0%BB%D0%BB%D1%8B%D0%BD_%D1%85%D0%B8%D0%BC%D0%B8" title="Тооцооллын хими — Mongolski" lang="mn" hreflang="mn" data-title="Тооцооллын хими" data-language-autonym="Монгол" data-language-local-name="Mongolski" 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/Computationele_chemie" title="Computationele chemie — Holandski" lang="nl" hreflang="nl" data-title="Computationele chemie" data-language-autonym="Nederlands" data-language-local-name="Holandski" class="interlanguage-link-target"><span>Nederlands</span></a></li><li class="interlanguage-link interwiki-pa mw-list-item"><a href="https://pa.wikipedia.org/wiki/%E0%A8%95%E0%A9%B0%E0%A8%AA%E0%A8%BF%E0%A8%8A%E0%A8%9F%E0%A9%87%E0%A8%B8%E0%A8%BC%E0%A8%A8%E0%A8%B2_%E0%A8%B0%E0%A8%B8%E0%A8%BE%E0%A8%87%E0%A8%A3_%E0%A8%B5%E0%A8%BF%E0%A8%97%E0%A8%BF%E0%A8%86%E0%A8%A8" title="ਕੰਪਿਊਟੇਸ਼ਨਲ ਰਸਾਇਣ ਵਿਗਿਆਨ — Pandžabski" lang="pa" hreflang="pa" data-title="ਕੰਪਿਊਟੇਸ਼ਨਲ ਰਸਾਇਣ ਵਿਗਿਆਨ" data-language-autonym="ਪੰਜਾਬੀ" data-language-local-name="Pandžabski" class="interlanguage-link-target"><span>ਪੰਜਾਬੀ</span></a></li><li class="interlanguage-link interwiki-pl mw-list-item"><a href="https://pl.wikipedia.org/wiki/Chemia_obliczeniowa" title="Chemia obliczeniowa — Poljski" lang="pl" hreflang="pl" data-title="Chemia obliczeniowa" data-language-autonym="Polski" data-language-local-name="Poljski" 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_computacional" title="Química computacional — Portugalski" lang="pt" hreflang="pt" data-title="Química computacional" data-language-autonym="Português" data-language-local-name="Portugalski" 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_computa%C8%9Bional%C4%83" title="Chimie computațională — Rumunski" lang="ro" hreflang="ro" data-title="Chimie computațională" data-language-autonym="Română" data-language-local-name="Rumunski" 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%92%D1%8B%D1%87%D0%B8%D1%81%D0%BB%D0%B8%D1%82%D0%B5%D0%BB%D1%8C%D0%BD%D0%B0%D1%8F_%D1%85%D0%B8%D0%BC%D0%B8%D1%8F" title="Вычислительная химия — Ruski" lang="ru" hreflang="ru" data-title="Вычислительная химия" data-language-autonym="Русский" data-language-local-name="Ruski" class="interlanguage-link-target"><span>Русский</span></a></li><li class="interlanguage-link interwiki-scn mw-list-item"><a href="https://scn.wikipedia.org/wiki/Ch%C3%ACmica_cumputazziunali" title="Chìmica cumputazziunali — Sicilijanski" lang="scn" hreflang="scn" data-title="Chìmica cumputazziunali" data-language-autonym="Sicilianu" data-language-local-name="Sicilijanski" class="interlanguage-link-target"><span>Sicilianu</span></a></li><li class="interlanguage-link interwiki-simple mw-list-item"><a href="https://simple.wikipedia.org/wiki/Computational_chemistry" title="Computational chemistry — Simple English" lang="en-simple" hreflang="en-simple" data-title="Computational 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/Po%C4%8D%C3%ADta%C4%8Dov%C3%A1_ch%C3%A9mia" title="Počítačová chémia — Slovački" lang="sk" hreflang="sk" data-title="Počítačová chémia" data-language-autonym="Slovenčina" data-language-local-name="Slovački" 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/Ra%C4%8Dunska_kemija" title="Računska kemija — Slovenački" lang="sl" hreflang="sl" data-title="Računska kemija" data-language-autonym="Slovenščina" data-language-local-name="Slovenački" 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/Ra%C4%8Dunarska_hemija" title="Računarska hemija — Srpski" lang="sr" hreflang="sr" data-title="Računarska hemija" data-language-autonym="Српски / srpski" data-language-local-name="Srpski" class="interlanguage-link-target"><span>Српски / 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accesskey="p"><span>Odštampaj</span></a></li> </ul> </div> </div> <div id="p-wikibase-otherprojects" class="vector-menu mw-portlet mw-portlet-wikibase-otherprojects" lang="sh-Latn" dir="ltr"> <div class="vector-menu-heading"> Na drugim projektima </div> <div class="vector-menu-content"> <ul class="vector-menu-content-list"> <li class="wb-otherproject-link wb-otherproject-commons mw-list-item"><a href="https://commons.wikimedia.org/wiki/Category:Computational_chemistry" hreflang="en"><span>Wikimedia Commons</span></a></li><li id="t-wikibase" class="wb-otherproject-link wb-otherproject-wikibase-dataitem mw-list-item"><a href="https://www.wikidata.org/wiki/Special:EntityPage/Q369472" title="Pogledajte povezanu stavku u skladištu podataka [g]" accesskey="g"><span>Stavka na Wikipodacima</span></a></li> </ul> </div> </div> </div> </div> </div> </div> </nav> </div> </div> </div> <div class="vector-column-end"> <div class="vector-sticky-pinned-container"> <nav class="vector-page-tools-landmark" aria-label="Pomagala"> <div id="vector-page-tools-pinned-container" class="vector-pinned-container"> </div> </nav> <nav class="vector-appearance-landmark" aria-label="Izgled"> <div id="vector-appearance-pinned-container" class="vector-pinned-container"> <div id="vector-appearance" class="vector-appearance vector-pinnable-element"> <div class="vector-pinnable-header vector-appearance-pinnable-header vector-pinnable-header-pinned" data-feature-name="appearance-pinned" data-pinnable-element-id="vector-appearance" data-pinned-container-id="vector-appearance-pinned-container" data-unpinned-container-id="vector-appearance-unpinned-container" > <div class="vector-pinnable-header-label">Izgled</div> <button class="vector-pinnable-header-toggle-button vector-pinnable-header-pin-button" data-event-name="pinnable-header.vector-appearance.pin">premjesti na bočnu traku</button> <button class="vector-pinnable-header-toggle-button vector-pinnable-header-unpin-button" data-event-name="pinnable-header.vector-appearance.unpin">sakrij</button> </div> </div> </div> </nav> </div> </div> <div id="bodyContent" class="vector-body" aria-labelledby="firstHeading" data-mw-ve-target-container> <div class="vector-body-before-content"> <div class="mw-indicators"> </div> <div id="siteSub" class="noprint">Izvor: Wikipedija</div> </div> <div id="contentSub" lang="sh-Latn" dir="ltr"><div id="mw-content-subtitle" lang="sh-Latn" dir="ltr"></div></div> <div id="mw-content-text" class="mw-body-content"><div class="mw-content-ltr mw-parser-output" lang="sh-Latn" dir="ltr"><p><b>Računarska hemija</b> je grana <a href="/wiki/Hemija" title="Hemija">hemije</a> koja doprinosi rešavanju hemijskih problema koristeći principe <a href="/wiki/Ra%C4%8Dunarstvo" title="Računarstvo">računarstva</a>. Ona koristi rezultate <a href="/wiki/Teoretska_hemija" title="Teoretska hemija">teoretske hemije</a>, inkorporisane u efikasne <a href="/wiki/Kompjuterski_program" title="Kompjuterski program">kompjuterske programe</a>, da proračuna <a href="/wiki/Hemijska_struktura" title="Hemijska struktura">hemijske strukture</a>, i osobine <a href="/wiki/Molekul" title="Molekul">molekula</a>.<sup id="cite_ref-Cramer_1-0" class="reference"><a href="#cite_note-Cramer-1"><span class="cite-bracket">[</span>1<span class="cite-bracket">]</span></a></sup> Mada njeni rezultati često služe kao dopuna eksperimentalnim podacima, postoje situacije u kojima ona predviđa nemerljive <a href="/wiki/Fenomen" class="mw-redirect" title="Fenomen">fenomene</a>. Računarska hemija je u širokoj upotrebi u dizajnu novih lekova i materijala. </p><p>Primeri hemijskih osobina koji se mogu proračunati su struktura (očekivane pozicije konstitutivnih atoma), apsolutna i <a href="/w/index.php?title=Interakciona_energija&action=edit&redlink=1" class="new" title="Interakciona energija (stranica ne postoji)">relativna</a> (interakciona) <a href="/wiki/Energija" title="Energija">energija</a>, <a href="/w/index.php?title=Gustina_naboja&action=edit&redlink=1" class="new" title="Gustina naboja (stranica ne postoji)">distribucija naboja</a> <a href="/wiki/Elektron" title="Elektron">elektrona</a>, <a href="/wiki/Dipol" title="Dipol">dipolni</a> i viši <a href="/w/index.php?title=Multi-polni_moment&action=edit&redlink=1" class="new" title="Multi-polni moment (stranica ne postoji)">multi-polni momenti</a>, <a href="/w/index.php?title=Vibraciona_spektroskopija&action=edit&redlink=1" class="new" title="Vibraciona spektroskopija (stranica ne postoji)">vibracione frekvencije</a>, <a href="/w/index.php?title=Reaktivnost&action=edit&redlink=1" class="new" title="Reaktivnost (stranica ne postoji)">reaktivnost</a>, i druge <a href="/wiki/Spektroskopija" title="Spektroskopija">spektroskopske</a> veličine.<sup id="cite_ref-Schleye_2-0" class="reference"><a href="#cite_note-Schleye-2"><span class="cite-bracket">[</span>2<span class="cite-bracket">]</span></a></sup> </p><p>Računarska hemija obuhvata metode koji pokrivaju statičke i dinamičke situacije. Nezavisno od oblasti računarsko vreme i drugi resursi (kao što su memorija i prostor na disku) rastu brzo sa povećanjem veličine studiranog sistema. Sistem može biti jedan molekul, grupa molekula, ili deo čvrsta faza. Metodi računske hemije idu od veoma preciznih do veoma grubih. Veoma precizni metodi su tipično podesni samo za male sisteme. <a href="/w/index.php?title=Ab_initio_metodi_kvantne_hemije&action=edit&redlink=1" class="new" title="Ab initio metodi kvantne hemije (stranica ne postoji)"><i>Ab initio</i> metodi</a> su bazirani potpuno na teoriji prvih principa. Drugi (tipično manje precizni) metodi se nazivaju empirijski i polu-empirijski. Njihova imena ukazuju da oni koriste eksperimentalne podatke. Ti podaci su obično uzeti iz prihvatljivih modela atoma ili srodnih molekula, da bi se simulirali neki elementi osnovne teorije.<sup id="cite_ref-Clark_3-0" class="reference"><a href="#cite_note-Clark-3"><span class="cite-bracket">[</span>3<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-Dronskowski_4-0" class="reference"><a href="#cite_note-Dronskowski-4"><span class="cite-bracket">[</span>4<span class="cite-bracket">]</span></a></sup> </p><p>Oba pristupa, ab initio i polu-empirijski se do neke mere oslanjaju na aproksimacije.<sup id="cite_ref-DavidYoung_5-0" class="reference"><a href="#cite_note-DavidYoung-5"><span class="cite-bracket">[</span>5<span class="cite-bracket">]</span></a></sup> One se kreću od pojednostavljenih oblika jednačina prvih principa (da bi se lakše ili brže rešavale), do aproksimacija za ograničavanje veličine sistema (na primer <a href="/w/index.php?title=Uslovi_periodi%C4%8Dnih_granica&action=edit&redlink=1" class="new" title="Uslovi periodičnih granica (stranica ne postoji)">uslovi periodičnih granica</a>), do fundamentalnih aproksimacija potpornih jednačina koje su neophodne za njihovo rešavanje. Na primer, većina ab initio proračuna koristi <a href="/w/index.php?title=Born-Openhajmerova_aproksimacija&action=edit&redlink=1" class="new" title="Born-Openhajmerova aproksimacija (stranica ne postoji)">Born-Openhajmerovu aproksimaciju</a>, koja značajno pojednostavljuje <a href="/wiki/%C5%A0redingerova_jedna%C4%8Dina" class="mw-redirect" title="Šredingerova jednačina">Šredingerovu jednačinu</a> zamrzavajući nukleuse u mestu u toku proračuna. U principu <a href="/w/index.php?title=Ab_initio_metodi_kvantne_hemije&action=edit&redlink=1" class="new" title="Ab initio metodi kvantne hemije (stranica ne postoji)"><i>Ab initio</i> metodi</a> konačno konvergiraju ka tačnom rešenju jednačine kad god je broj aproksimacija minimalan. U praksi, nije moguće eliminisati sve aproksimacije, i rezidualna greška uvek ostaje. Cilj računske hemije je da smanji rezidualnu grešku, a istovremeno zadrži obim proračuna u nekih prihvatljivim granicama. </p><p>U nekim slučajevima, detalji elektronske strukture su manje vazni nego ponašanje molekula u dugoročnom <a href="/w/index.php?title=Fazni_prostor&action=edit&redlink=1" class="new" title="Fazni prostor (stranica ne postoji)">faznom prostoru</a>. To je slučaj u <a href="/wiki/Konformacija" class="mw-disambig" title="Konformacija">konformacijskim</a> studijama <a href="/wiki/Protein" title="Protein">proteina</a> i termodinamike <a href="/wiki/Protein" title="Protein">protein</a>-<a href="/wiki/Ligand_(biohemija)" title="Ligand (biohemija)">ligand</a> vezivanja. Klasične aproksimacije površine potencijalne energije se koriste jer su one manje računski intenzivne nego elektronske kalkulacije. To je neophodno da bi se omogućile dugotrajnije simulacije <a href="/wiki/Molekulska_dinamika" title="Molekulska dinamika">molekulske dinamike</a>. Pored toga, <a href="/wiki/Heminformatika" title="Heminformatika">heminformatika</a> koristi još više empirijske (i računski dostupnije) metode kao što su modeli fizičko-hemijskih osobina bazirani na <a href="/wiki/Ma%C5%A1insko_u%C4%8Denje" title="Mašinsko učenje">mašinskom učenju</a>. Jedan tipičan heminformatički problem je predviđanje vezivnog afiniteta molekula leka ka njegovom biološkom cilju.<sup id="cite_ref-Rogers_6-0" class="reference"><a href="#cite_note-Rogers-6"><span class="cite-bracket">[</span>6<span class="cite-bracket">]</span></a></sup> </p> <meta property="mw:PageProp/toc" /> <div class="mw-heading mw-heading2"><h2 id="Koncepti">Koncepti</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Ra%C4%8Dunarska_hemija&veaction=edit&section=1" title="Uredi odjeljak Koncepti" class="mw-editsection-visualeditor"><span>uredi</span></a><span class="mw-editsection-divider"> | </span><a href="/w/index.php?title=Ra%C4%8Dunarska_hemija&action=edit&section=1" title="Uredi kôd odjeljka Koncepti"><span>uredi kod</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>Termin <i>teoretska hemija</i> se može definisati kao matematički opis hemije, dok se termin <i>računska hemija</i> obično koristi kad je matematički metod dovoljno razvijen da se može automatizovati za implementaciju na računaru. Obratite pažnju da se reči tačan i perfektan ne pojavljuju ovde, jer se veoma malo hemijskih aspekata može tačno proračunati. U kontrastu s tim, skoro svi hemijski aspekti se mogu opisati kvalitativnim ili aproksimativno kvantitativnim računskim pristupom.<sup id="cite_ref-Jensen_7-0" class="reference"><a href="#cite_note-Jensen-7"><span class="cite-bracket">[</span>7<span class="cite-bracket">]</span></a></sup> </p><p>Molekuli se sastoje of nukleusa i elektrona, tako da su metodi <a href="/wiki/Kvantna_hemija" title="Kvantna hemija">kvantne hemije</a> primenljivi.<sup id="cite_ref-Szabo_8-0" class="reference"><a href="#cite_note-Szabo-8"><span class="cite-bracket">[</span>8<span class="cite-bracket">]</span></a></sup> Računarski hemičari se često bave rešavanjem non-relativističke pojednostavljene <a href="/wiki/%C5%A0redingerova_jedna%C4%8Dina" class="mw-redirect" title="Šredingerova jednačina">Šredingerove jednačine</a>, sa dodatim relativističkim korelacijama, mada je određeni progres napravljen u rešavanju pune relativističke <a href="/w/index.php?title=Dirakova_jedna%C4%8Dine&action=edit&redlink=1" class="new" title="Dirakova jednačine (stranica ne postoji)">Dirakove jednačine</a>. U principu moguće je rešiti Šredingerove jednačinu bilo u njenoj vremenski-zavisnom ili vremenski nezavisnom obliku, u zavisnosti od studiranog problema, međutim u praksi to nije moguće osim za veoma male sisteme. Otuda, veliki broj aproksimativnih metoda teži ka dostizanju najboljeg kompromisa između preciznosti i računskog troška. Značajne greške se mogu pojaviti u <i>ab initio</i> modelima koji se sastoje of mnogih elektrona, kao posledica računarskih troškova punih relativistički-uključivih metoda. To komplikuje studiranje molekula koji imaju interakcije sa atomima velike atomske mase, kao što su tranzicioni metali i njihove katalitičke osobine. Sadašnji algoritmi u računarskoj hemiji mogu rutinski i sa zadovoljavajućom preciznošću računati osobine molekula koji sadrže do oko 40 elektrona. Greške energija mogu biti manje od nekoliko kJ/mol. U geometrijskim proračunima, dužine veza se mogu predvideti unutar nekoliko piko metara, i uglovi veza unutar 0.5 stepeni. Tretman većih molekula koji sadrže nekoliko desetina elektrona je računski obradiv koristeći aproksimativne metode kao što je DFT (<a href="/wiki/Engleski_jezik" title="Engleski jezik">engl.</a> <i><span lang="en">density functional theory</span></i>). Postoji određena doza nesaglasnosti po pitanju sposobnosti ovih približnih metoda da opišu kompleksne hemijskih reakcije, kao što su biohemijske reakcije. Veliki molekuli se mogu studirati polu-empirijskim metodima. Veoma veliki molekuli se tretiraju metodima <a href="/w/index.php?title=Molekularna_mehanika&action=edit&redlink=1" class="new" title="Molekularna mehanika (stranica ne postoji)">molekularne mehanike</a>. In –{QM/MM}- metodima, mali delovi velikih kompleksa se tretiraju kvantno mehanistički (QM), a ostatak se tretira aproksimativno (MM).<sup id="cite_ref-Ramachandran_9-0" class="reference"><a href="#cite_note-Ramachandran-9"><span class="cite-bracket">[</span>9<span class="cite-bracket">]</span></a></sup> </p><p>U teoretskoj hemiji, hemičari, fizičari i matematičari razvijaju <a href="/wiki/Algoritam" title="Algoritam">algoritme</a> i računarske programe da predvide atomske i molekulske osobine, i reakcione puteve <a href="/wiki/Hemijska_reakcija" title="Hemijska reakcija">hemijskih reakcija</a>. Računarski hemičari, u kontrastu, jednostavno primenjuju postojeće računarske programe i metodologije na specifična hemijska pitanja. Postoje dva različita aspekta računarske hemije<sup id="cite_ref-Young_10-0" class="reference"><a href="#cite_note-Young-10"><span class="cite-bracket">[</span>10<span class="cite-bracket">]</span></a></sup>: </p> <ul><li>Računarske studije se mogu sprovoditi da bi se našla početna tačka za laboratorijsku sintezu, ili da bi se razvilo bolje razumevanje eksperimentalnih podataka, kao što su pozicija i izvor spektroskopskih vrhova.</li> <li>Računarske studije se mogu koristiti da predvide mogućnost postojanja potpuno nepoznatih molekula, ili da istraže reakcioni mehanizmi koje nije lako studirati eksperimentalnim putem.</li></ul> <p>Odatle proizilazi da računarska hemija može asistirati eksperimentalnom hemičaru, ali ona može i podsticati eksperimentalnog hemičara da pronađe potpuno nove hemijske objekte. </p><p>Nekoliko glavnih oblasti se može razlikovati unutar računarske hemije: </p> <ul><li>Predviđanje molekularnih struktura koristeći simulaciju sila, ili preciznije kvantno mehaničkim metodima, da bi se našle stacionarne tačke na energetskim površinama.</li> <li>Skladištenje i pretraga podataka o hemijskim entitetima (pogledaj <a href="/wiki/Heminformatika" title="Heminformatika">heminformatika</a>).</li> <li>Identifikacija <a href="/wiki/Korelacija" title="Korelacija">korelacija</a> između <a href="/wiki/Hemijska_struktura" title="Hemijska struktura">hemijskih struktura</a> i njihovih osobina (pogledaj <a href="/w/index.php?title=QSOR&action=edit&redlink=1" class="new" title="QSOR (stranica ne postoji)">QSOR</a> i <a href="/wiki/QSAR" class="mw-redirect" title="QSAR">QSAR</a>).</li> <li>Računski pristupi za pomoć u efikasnoj sintezi jedinjenja.</li> <li>Računski pristupi za dizajn molekula koji imaju specifične interakcije sa drugim molekulima (na primer <a href="/wiki/Dizajn_lekova" title="Dizajn lekova">dizajn lekova</a> i <a href="/wiki/Kataliza" title="Kataliza">kataliza</a>).</li></ul> <div class="mw-heading mw-heading2"><h2 id="Softverski_paketi">Softverski paketi</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Ra%C4%8Dunarska_hemija&veaction=edit&section=2" title="Uredi odjeljak Softverski paketi" class="mw-editsection-visualeditor"><span>uredi</span></a><span class="mw-editsection-divider"> | </span><a href="/w/index.php?title=Ra%C4%8Dunarska_hemija&action=edit&section=2" title="Uredi kôd odjeljka Softverski paketi"><span>uredi kod</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>Računski hemičari koristi veliki broj samo-dovoljnih softverskih paketa. Neki od njih podržavaju širok opseg metoda, dok se drugi koncentrišu na specifičnoj grupi ili čak jednom metodu. Detalji o većini tih paketa su dostupni sa: </p> <ul><li><a href="/w/index.php?title=Softver_za_kvantnu_hemiju_i_fiziku_%C4%8Dvrstog_stanja&action=edit&redlink=1" class="new" title="Softver za kvantnu hemiju i fiziku čvrstog stanja (stranica ne postoji)">Softver za kvantnu hemiju i fiziku čvrstog stanja</a></li> <li><a href="/w/index.php?title=Lista_softvera_za_molekularno_mehani%C4%8Dko_modelovanje&action=edit&redlink=1" class="new" title="Lista softvera za molekularno mehaničko modelovanje (stranica ne postoji)">Molekularno mehanički</a> programi</li> <li><a href="/w/index.php?title=Softver_za_molekularni_dizajn&action=edit&redlink=1" class="new" title="Softver za molekularni dizajn (stranica ne postoji)">Softver za molekularni dizajn</a></li></ul> <div class="mw-heading mw-heading2"><h2 id="Povezano">Povezano</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Ra%C4%8Dunarska_hemija&veaction=edit&section=3" title="Uredi odjeljak Povezano" class="mw-editsection-visualeditor"><span>uredi</span></a><span class="mw-editsection-divider"> | </span><a href="/w/index.php?title=Ra%C4%8Dunarska_hemija&action=edit&section=3" title="Uredi kôd odjeljka Povezano"><span>uredi kod</span></a><span class="mw-editsection-bracket">]</span></span></div> <div class="references-small" style="-moz-column-count:3; column-count:3;"> <ul><li><a href="/w/index.php?title=Matemati%C4%8Dka_hemija&action=edit&redlink=1" class="new" title="Matematička hemija (stranica ne postoji)">Matematička hemija</a></li> <li><a href="/w/index.php?title=Molekularno_modelovanje&action=edit&redlink=1" class="new" title="Molekularno modelovanje (stranica ne postoji)">Molekularno modelovanje</a></li> <li><a href="/w/index.php?title=Molekularna_mehanika&action=edit&redlink=1" class="new" title="Molekularna mehanika (stranica ne postoji)">Molekularna mehanika</a></li> <li><a href="/w/index.php?title=Molekularna_grafika&action=edit&redlink=1" class="new" title="Molekularna grafika (stranica ne postoji)">Molekularna grafika</a></li> <li><a href="/w/index.php?title=Monte_Karlo_molekularno_modelovanje&action=edit&redlink=1" class="new" title="Monte Karlo molekularno modelovanje (stranica ne postoji)">Monte Karlo molekularno modelovanje</a></li> <li><a href="/wiki/Kvantna_hemija" title="Kvantna hemija">Kvantna hemija</a></li> <li><a href="/w/index.php?title=Bazni_skup_(hemija)&action=edit&redlink=1" class="new" title="Bazni skup (hemija) (stranica ne postoji)">Bazni skup (hemija)</a></li> <li><a href="/w/index.php?title=Molekularno_modelovanje_na_GPU&action=edit&redlink=1" class="new" title="Molekularno modelovanje na GPU (stranica ne postoji)">Molekularno modelovanje na GPU</a></li> <li><a href="/w/index.php?title=Molekularna_dinamika&action=edit&redlink=1" class="new" title="Molekularna dinamika (stranica ne postoji)">Molekularna dinamika</a></li> <li><a href="/w/index.php?title=Protein_dinamika&action=edit&redlink=1" class="new" title="Protein dinamika (stranica ne postoji)">Protein dinamika</a></li> <li><a href="/wiki/Bioinformatika" title="Bioinformatika">Bioinformatika</a></li> <li><a href="/wiki/Heminformatika" title="Heminformatika">Heminformatika</a></li> <li><a href="/w/index.php?title=Lista_va%C5%BEnih_publikacija_u_hemiji&action=edit&redlink=1" class="new" title="Lista važnih publikacija u hemiji (stranica ne postoji)">Lista važnih publikacija u hemiji</a></li> <li><a href="/w/index.php?title=Internacionalna_Akademija_Kvantne_Molekulske_Nauke&action=edit&redlink=1" class="new" title="Internacionalna Akademija Kvantne Molekulske Nauke (stranica ne postoji)">Internacionalna Akademija Kvantne Molekulske Nauke</a></li> <li><a href="/w/index.php?title=Nau%C4%8Dno_ra%C4%8Dunarstvo&action=edit&redlink=1" class="new" title="Naučno računarstvo (stranica ne postoji)">Naučno računarstvo</a></li> <li><a href="/wiki/Statisti%C4%8Dka_mehanika" title="Statistička mehanika">Statistička mehanika</a></li> <li><a href="/wiki/Molekuli" class="mw-redirect" title="Molekuli">Molekuli</a></li> <li><a href="/w/index.php?title=Polje_sila_(hemija)&action=edit&redlink=1" class="new" title="Polje sila (hemija) (stranica ne postoji)">Polje sila (hemija)</a></li> <li><a href="/w/index.php?title=Hemijska_dinamika&action=edit&redlink=1" class="new" title="Hemijska dinamika (stranica ne postoji)">Hemijska dinamika</a></li></ul> </div> <div class="mw-heading mw-heading2"><h2 id="Reference">Reference</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Ra%C4%8Dunarska_hemija&veaction=edit&section=4" title="Uredi odjeljak Reference" class="mw-editsection-visualeditor"><span>uredi</span></a><span class="mw-editsection-divider"> | </span><a href="/w/index.php?title=Ra%C4%8Dunarska_hemija&action=edit&section=4" title="Uredi kôd odjeljka Reference"><span>uredi kod</span></a><span class="mw-editsection-bracket">]</span></span></div> <style data-mw-deduplicate="TemplateStyles:r41556849">.mw-parser-output .reflist{font-size:90%;margin-bottom:0.5em;list-style-type:decimal}.mw-parser-output .reflist .references{font-size:100%;margin-bottom:0;list-style-type:inherit}.mw-parser-output .reflist-columns-2{column-width:30em}.mw-parser-output .reflist-columns-3{column-width:25em}.mw-parser-output .reflist-columns{margin-top:0.3em}.mw-parser-output .reflist-columns ol{margin-top:0}.mw-parser-output .reflist-columns li{page-break-inside:avoid;break-inside:avoid-column}.mw-parser-output .reflist-upper-alpha{list-style-type:upper-alpha}.mw-parser-output .reflist-upper-roman{list-style-type:upper-roman}.mw-parser-output .reflist-lower-alpha{list-style-type:lower-alpha}.mw-parser-output .reflist-lower-greek{list-style-type:lower-greek}.mw-parser-output .reflist-lower-roman{list-style-type:lower-roman}</style><div class="reflist reflist-columns references-column-width reflist-columns-2"> <ol class="references"> <li id="cite_note-Cramer-1"><span class="mw-cite-backlink"><a href="#cite_ref-Cramer_1-0">↑</a></span> <span class="reference-text"><span class="citation book">Cramer, Christopher J. (2002). <a rel="nofollow" class="external text" href="https://archive.org/details/essentialsofcomp0000cram"><i>Essentials of Computational Chemistry</i></a>. John Wiley & Sons.</span><span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Essentials+of+Computational+Chemistry&rft.aulast=Cramer&rft.aufirst=Christopher+J.&rft.au=Cramer%2C%26%2332%3BChristopher+J.&rft.date=2002&rft.pub=John+Wiley+%26+Sons&rft_id=https%3A%2F%2Farchive.org%2Fdetails%2Fessentialsofcomp0000cram&rfr_id=info:sid/en.wikipedia.org:Ra%C4%8Dunarska_hemija"><span style="display: none;"> </span></span></span> </li> <li id="cite_note-Schleye-2"><span class="mw-cite-backlink"><a href="#cite_ref-Schleye_2-0">↑</a></span> <span class="reference-text"><span class="citation book">Paul von Ragué Schleye, ur. (1998). <a rel="nofollow" class="external text" href="http://eu.wiley.com/WileyCDA/WileyTitle/productCd-047196588X.html"><i>Encyclopedia of Computational Chemistry</i></a>. Wiley. <a href="/wiki/International_Standard_Book_Number" class="mw-redirect" title="International Standard Book Number">ISBN</a> <a href="/wiki/Posebno:Tra%C5%BEi_ISBN/0-471-96588-X" title="Posebno:Traži ISBN/0-471-96588-X">0-471-96588-X</a>.</span><span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Encyclopedia+of+Computational+Chemistry&rft.date=1998&rft.pub=Wiley&rft.isbn=0-471-96588-X&rft_id=http%3A%2F%2Feu.wiley.com%2FWileyCDA%2FWileyTitle%2FproductCd-047196588X.html&rfr_id=info:sid/en.wikipedia.org:Ra%C4%8Dunarska_hemija"><span style="display: none;"> </span></span></span> </li> <li id="cite_note-Clark-3"><span class="mw-cite-backlink"><a href="#cite_ref-Clark_3-0">↑</a></span> <span class="reference-text"><span class="citation book">T. Clark (1985). <a rel="nofollow" class="external text" href="https://archive.org/details/handbookofcomput0000clar"><i>A Handbook of Computational Chemistry</i></a>. New York: Wiley.</span><span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=A+Handbook+of+Computational+Chemistry&rft.aulast=T.+Clark&rft.au=T.+Clark&rft.date=1985&rft.place=New+York&rft.pub=Wiley&rft_id=https%3A%2F%2Farchive.org%2Fdetails%2Fhandbookofcomput0000clar&rfr_id=info:sid/en.wikipedia.org:Ra%C4%8Dunarska_hemija"><span style="display: none;"> </span></span></span> </li> <li id="cite_note-Dronskowski-4"><span class="mw-cite-backlink"><a href="#cite_ref-Dronskowski_4-0">↑</a></span> <span class="reference-text"><span class="citation book">R. Dronskowski (2005). <i>Computational Chemistry of Solid State Materials</i>. Wiley-VCH.</span><span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Computational+Chemistry+of+Solid+State+Materials&rft.aulast=R.+Dronskowski&rft.au=R.+Dronskowski&rft.date=2005&rft.pub=Wiley-VCH&rfr_id=info:sid/en.wikipedia.org:Ra%C4%8Dunarska_hemija"><span style="display: none;"> </span></span></span> </li> <li id="cite_note-DavidYoung-5"><span class="mw-cite-backlink"><a href="#cite_ref-DavidYoung_5-0">↑</a></span> <span class="reference-text"><span class="citation book">David Young's. <a rel="nofollow" class="external text" href="http://www.ccl.net/cca/documents/dyoung/topics-orig/compchem.html"><i>Introduction to Computational Chemistry</i></a>.</span><span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Introduction+to+Computational+Chemistry&rft.aulast=David+Young%27s&rft.au=David+Young%27s&rft_id=http%3A%2F%2Fwww.ccl.net%2Fcca%2Fdocuments%2Fdyoung%2Ftopics-orig%2Fcompchem.html&rfr_id=info:sid/en.wikipedia.org:Ra%C4%8Dunarska_hemija"><span style="display: none;"> </span></span></span> </li> <li id="cite_note-Rogers-6"><span class="mw-cite-backlink"><a href="#cite_ref-Rogers_6-0">↑</a></span> <span class="reference-text"><span class="citation book">D. Rogers (2003). <i>Computational Chemistry Using the PC, 3rd Edition</i>. John Wiley & Sons.</span><span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Computational+Chemistry+Using+the+PC%2C+3rd+Edition&rft.aulast=D.+Rogers&rft.au=D.+Rogers&rft.date=2003&rft.pub=John+Wiley+%26+Sons&rfr_id=info:sid/en.wikipedia.org:Ra%C4%8Dunarska_hemija"><span style="display: none;"> </span></span></span> </li> <li id="cite_note-Jensen-7"><span class="mw-cite-backlink"><a href="#cite_ref-Jensen_7-0">↑</a></span> <span class="reference-text"><span class="citation book">F. Jensen (1999). <i>Introduction to Computational Chemistry</i>. John Wiley & Sons.</span><span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Introduction+to+Computational+Chemistry&rft.aulast=F.+Jensen&rft.au=F.+Jensen&rft.date=1999&rft.pub=John+Wiley+%26+Sons&rfr_id=info:sid/en.wikipedia.org:Ra%C4%8Dunarska_hemija"><span style="display: none;"> </span></span></span> </li> <li id="cite_note-Szabo-8"><span class="mw-cite-backlink"><a href="#cite_ref-Szabo_8-0">↑</a></span> <span class="reference-text"><span class="citation book">A. Szabo, N.S. Ostlund (1982). <i>Modern Quantum Chemistry</i>. McGraw-Hill.</span><span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Modern+Quantum+Chemistry&rft.aulast=A.+Szabo%2C+N.S.+Ostlund&rft.au=A.+Szabo%2C+N.S.+Ostlund&rft.date=1982&rft.pub=McGraw-Hill&rfr_id=info:sid/en.wikipedia.org:Ra%C4%8Dunarska_hemija"><span style="display: none;"> </span></span></span> </li> <li id="cite_note-Ramachandran-9"><span class="mw-cite-backlink"><a href="#cite_ref-Ramachandran_9-0">↑</a></span> <span class="reference-text"><span class="citation book">K.I.Ramachandran, G Deepa and Krishnan Namboori. P.K. (2008). <a rel="nofollow" class="external text" href="https://archive.org/details/computationalche0000rama"><i>Computational Chemistry and Molecular Modeling Principles and applications</i></a>. Springer-Verlag GmbH. <a href="/wiki/International_Standard_Book_Number" class="mw-redirect" title="International Standard Book Number">ISBN</a> <a href="/wiki/Posebno:Tra%C5%BEi_ISBN/978-3-540-77302-3" title="Posebno:Traži ISBN/978-3-540-77302-3">978-3-540-77302-3</a>.</span><span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Computational+Chemistry+and+Molecular+Modeling+Principles+and+applications&rft.aulast=K.I.Ramachandran%2C+G+Deepa+and+Krishnan+Namboori.+P.K.&rft.au=K.I.Ramachandran%2C+G+Deepa+and+Krishnan+Namboori.+P.K.&rft.date=2008&rft.pub=Springer-Verlag+GmbH&rft.isbn=978-3-540-77302-3&rft_id=https%3A%2F%2Farchive.org%2Fdetails%2Fcomputationalche0000rama&rfr_id=info:sid/en.wikipedia.org:Ra%C4%8Dunarska_hemija"><span style="display: none;"> </span></span></span> </li> <li id="cite_note-Young-10"><span class="mw-cite-backlink"><a href="#cite_ref-Young_10-0">↑</a></span> <span class="reference-text"><span class="citation book">D. Young (2001). <i>Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems</i>. John Wiley & Sons.</span><span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Computational+Chemistry%3A+A+Practical+Guide+for+Applying+Techniques+to+Real+World+Problems&rft.aulast=D.+Young&rft.au=D.+Young&rft.date=2001&rft.pub=John+Wiley+%26+Sons&rfr_id=info:sid/en.wikipedia.org:Ra%C4%8Dunarska_hemija"><span style="display: none;"> </span></span></span> </li> </ol></div> <div class="mw-heading mw-heading2"><h2 id="Literatura">Literatura</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Ra%C4%8Dunarska_hemija&veaction=edit&section=5" title="Uredi odjeljak Literatura" class="mw-editsection-visualeditor"><span>uredi</span></a><span class="mw-editsection-divider"> | </span><a href="/w/index.php?title=Ra%C4%8Dunarska_hemija&action=edit&section=5" title="Uredi kôd odjeljka Literatura"><span>uredi kod</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li><span class="citation book" id="CITEREFPaul_von_Ragué_Schleye1998">Paul von Ragué Schleye, ur. (1998). <a rel="nofollow" class="external text" href="http://eu.wiley.com/WileyCDA/WileyTitle/productCd-047196588X.html"><i>Encyclopedia of Computational Chemistry</i></a>. Wiley. <a href="/wiki/International_Standard_Book_Number" class="mw-redirect" title="International Standard Book Number">ISBN</a> <a href="/wiki/Posebno:Tra%C5%BEi_ISBN/0-471-96588-X" title="Posebno:Traži ISBN/0-471-96588-X">0-471-96588-X</a>.</span><span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Encyclopedia+of+Computational+Chemistry&rft.date=1998&rft.pub=Wiley&rft.isbn=0-471-96588-X&rft_id=http%3A%2F%2Feu.wiley.com%2FWileyCDA%2FWileyTitle%2FproductCd-047196588X.html&rfr_id=info:sid/en.wikipedia.org:Ra%C4%8Dunarska_hemija"><span style="display: none;"> </span></span></li> <li><span class="citation book" id="CITEREFCramer2002">Cramer, Christopher J. (2002). <a rel="nofollow" class="external text" href="https://archive.org/details/essentialsofcomp0000cram"><i>Essentials of Computational Chemistry</i></a>. John Wiley & Sons.</span><span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Essentials+of+Computational+Chemistry&rft.aulast=Cramer&rft.aufirst=Christopher+J.&rft.au=Cramer%2C%26%2332%3BChristopher+J.&rft.date=2002&rft.pub=John+Wiley+%26+Sons&rft_id=https%3A%2F%2Farchive.org%2Fdetails%2Fessentialsofcomp0000cram&rfr_id=info:sid/en.wikipedia.org:Ra%C4%8Dunarska_hemija"><span style="display: none;"> </span></span></li></ul> <div class="mw-heading mw-heading2"><h2 id="Spoljašnje_veze"><span id="Spolja.C5.A1nje_veze"></span>Spoljašnje veze</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Ra%C4%8Dunarska_hemija&veaction=edit&section=6" title="Uredi odjeljak Spoljašnje veze" class="mw-editsection-visualeditor"><span>uredi</span></a><span class="mw-editsection-divider"> | </span><a href="/w/index.php?title=Ra%C4%8Dunarska_hemija&action=edit&section=6" title="Uredi kôd odjeljka Spoljašnje veze"><span>uredi kod</span></a><span class="mw-editsection-bracket">]</span></span></div> <div class="noprint tright portal" style="border:solid var(--border-color-base, #a2a9b1) 1px;margin:0.5em 0 0.5em 0.5em;"> <table style="background:var(--background-color-neutral-subtle, #f8f9fa); color:inherit; font-size:85%; line-height:110%; max-width:250px;"> <tbody><tr><td><span class="mw-default-size" typeof="mw:File"><a href="/wiki/Datoteka:P_chemistry.svg" class="mw-file-description"><img src="//upload.wikimedia.org/wikipedia/commons/thumb/c/ca/P_chemistry.svg/31px-P_chemistry.svg.png" decoding="async" width="31" height="28" class="mw-file-element" srcset="//upload.wikimedia.org/wikipedia/commons/thumb/c/ca/P_chemistry.svg/47px-P_chemistry.svg.png 1.5x, //upload.wikimedia.org/wikipedia/commons/thumb/c/ca/P_chemistry.svg/62px-P_chemistry.svg.png 2x" data-file-width="400" data-file-height="360" /></a></span> </td><td style="padding:0 0.2em;"><i><b><a href="/w/index.php?title=Portal:Hemija&action=edit&redlink=1" class="new" title="Portal:Hemija (stranica ne postoji)">Portal Hemija </a></b></i> </td></tr> </tbody></table> </div> <ul><li><a rel="nofollow" class="external text" href="http://cccbdb.nist.gov/">NIST Computational Chemistry Comparison and Benchmark DataBase</a> - Contains a database of thousands of computational and experimental results for hundreds of systems</li> <li><a rel="nofollow" class="external text" href="http://www.acscomp.org/">American Chemical Society Division of Computers in Chemistry</a> - American Chemical Society Computers in Chemistry Division, resources for grants, awards, contacts and meetings.</li> <li><a rel="nofollow" class="external text" href="http://books.nap.edu/openbook.php?record_id=2206&page=R1">CSTB report</a> Mathematical Research in Materials Science: Opportunities and Perspectives - CSTB Report</li></ul> <div style="clear:both;"></div> <div class="navbox-styles nomobile"><style 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ul{display:inline-block;white-space:nowrap;line-height:inherit}.mw-parser-output .navbar-brackets::before{margin-right:-0.125em;content:"[ "}.mw-parser-output .navbar-brackets::after{margin-left:-0.125em;content:" ]"}.mw-parser-output .navbar li{word-spacing:-0.125em}.mw-parser-output .navbar a>span,.mw-parser-output .navbar a>abbr{text-decoration:inherit}.mw-parser-output .navbar-mini abbr{font-variant:small-caps;border-bottom:none;text-decoration:none;cursor:inherit}.mw-parser-output .navbar-ct-full{font-size:114%;margin:0 7em}.mw-parser-output .navbar-ct-mini{font-size:114%;margin:0 4em}</style><div class="navbar plainlinks hlist navbar-mini"><ul><li class="nv-prikaži"><a href="/wiki/%C5%A0ablon:Hemija-lat" title="Šablon:Hemija-lat"><abbr title="Pogledajte šablon" style=";;background:none transparent;color:inherit;border:none;box-shadow:none;padding:0;">p</abbr></a></li><li class="nv-razgovor"><a href="/wiki/Razgovor_o_%C5%A1ablonu:Hemija-lat" title="Razgovor o šablonu:Hemija-lat"><abbr title="Razgovarajte o šablonu" style=";;background:none transparent;color:inherit;border:none;box-shadow:none;padding:0;">r</abbr></a></li><li class="nv-uredi"><a class="external text" href="https://sh.wikipedia.org/w/index.php?title=%C5%A0ablon:Hemija-lat&action=edit"><abbr title="Uredite šablon" style=";;background:none transparent;color:inherit;border:none;box-shadow:none;padding:0;">u</abbr></a></li></ul></div><div id="Osnovne_oblasti_hemije" style="font-size:114%;margin:0 4em">Osnovne oblasti <a href="/wiki/Hemija" title="Hemija">hemije</a></div></th></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Fizi%C4%8Dka_hemija" title="Fizička hemija">Fizička</a></th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"><a href="/wiki/Hemijska_kinetika" title="Hemijska kinetika">Hemijska kinetika</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Hemijska_fizika" title="Hemijska fizika">Hemijska fizika</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Elektrohemija" class="mw-redirect" title="Elektrohemija">Elektrohemija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Femtohemija" title="Femtohemija">Femtohemija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Geohemija" title="Geohemija">Geohemija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Fotohemija" title="Fotohemija">Fotohemija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Kvantna_hemija" title="Kvantna hemija">Kvantna hemija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Hemija_%C4%8Dvrstog_stanja" title="Hemija čvrstog stanja">Hemija čvrstog stanja</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Spektroskopija" title="Spektroskopija">Spektroskopija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Termohemija" title="Termohemija">Termohemija</a></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Organska_hemija" title="Organska hemija">Organska</a></th><td class="navbox-list-with-group navbox-list navbox-even" style="width:100%;padding:0"><div style="padding:0 0.25em"><a href="/wiki/Biohemija" title="Biohemija">Biohemija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Bioorganska_hemija" title="Bioorganska hemija">Bioorganska hemija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Biofizi%C4%8Dka_hemija" title="Biofizička hemija">Biofizička hemija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Hemijska_biologija" title="Hemijska biologija">Hemijska biologija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Hemija_fulerena" title="Hemija fulerena">Hemija fulerena</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Medicinska_hemija" title="Medicinska hemija">Medicinska hemija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Neurohemija" title="Neurohemija">Neurohemija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Organska_hemija" title="Organska hemija">Organska hemija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Organometalna_hemija" title="Organometalna hemija">Organometalna hemija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Farmacija" title="Farmacija">Farmacija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Fizi%C4%8Dka_organska_hemija" title="Fizička organska hemija">Fizička organska hemija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Hemija_polimera" title="Hemija polimera">Hemija polimera</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Petrohemija" title="Petrohemija">Petrohemija</a></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Neorganska_hemija" title="Neorganska hemija">Neorganska</a></th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"><a href="/wiki/Bioneorganska_hemija" title="Bioneorganska hemija">Bioneorganska hemija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Klasterska_hemija" title="Klasterska hemija">Klasterska hemija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Neorganska_hemija" title="Neorganska hemija">Neorganska hemija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Nauka_o_materijalima" title="Nauka o materijalima">Nauka o materijalima</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Nuklearna_hemija" title="Nuklearna hemija">Nuklearna hemija</a></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%">Druge</th><td class="navbox-list-with-group navbox-list navbox-even" style="width:100%;padding:0"><div style="padding:0 0.25em"><a href="/wiki/Analiti%C4%8Dka_hemija" title="Analitička hemija">Analitička hemija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Hemijsko_obrazovanje" title="Hemijsko obrazovanje">Hemijsko obrazovanje</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Klik_hemija" title="Klik hemija">Klik hemija</a>  <span style="font-weight:bold;">•</span> <a class="mw-selflink selflink">Računarska hemija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Astrohemija" title="Astrohemija">Astrohemija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Hemija_%C5%BEivotne_sredine" title="Hemija životne sredine">Hemija životne sredine</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Zelena_hemija" title="Zelena hemija">Zelena hemija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Supramolekularna_hemija" title="Supramolekularna hemija">Supramolekularna hemija</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Teorijska_hemija" class="mw-redirect" title="Teorijska hemija">Teorijska hemija</a></div></td></tr><tr><td class="navbox-abovebelow" colspan="2"><div><a href="/wiki/Periodni_sistem_elemenata" title="Periodni sistem elemenata">Periodni sistem</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/IUPAC_nomenklatura" title="IUPAC nomenklatura">Nomenklatura</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Kategorija:Laboratorijske_tehnike" title="Kategorija:Laboratorijske tehnike">Laboratorijske tehnike</a>  <span style="font-weight:bold;">•</span> <a href="/wiki/Kategorija:Instrumentalne_analize" title="Kategorija:Instrumentalne analize">Instrumentalne analize</a></div></td></tr></tbody></table></div>    </div><noscript><img src="https://login.wikimedia.org/wiki/Special:CentralAutoLogin/start?type=1x1&useformat=desktop" alt="" width="1" height="1" style="border: none; position: absolute;"></noscript> <div class="printfooter" data-nosnippet="" lang="sh-Latn" dir="ltr">Izvor: <a dir="ltr" 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