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color:var(--color-emphasized, #000000); margin-bottom:1em; border:1px solid #77BBFF; border-radius:4px; padding:6px 9px 7px 10px; line-height:150%; font-size:95%;"><span class="mw-valign-top" typeof="mw:File"><span><img alt="" src="//upload.wikimedia.org/wikipedia/commons/thumb/2/26/Emblem-notice-alternate.svg/17px-Emblem-notice-alternate.svg.png" decoding="async" width="17" height="17" class="mw-file-element" srcset="//upload.wikimedia.org/wikipedia/commons/thumb/2/26/Emblem-notice-alternate.svg/26px-Emblem-notice-alternate.svg.png 1.5x, //upload.wikimedia.org/wikipedia/commons/thumb/2/26/Emblem-notice-alternate.svg/34px-Emblem-notice-alternate.svg.png 2x" data-file-width="48" data-file-height="48" /></span></span> Dies ist eine strukturierende <a href="/wiki/Wikipedia:WikiProjekt_Kategorien/Einordnung_von_Kategorien#Themenkategorie_(„gehört-zu“-Einordnung)" title="Wikipedia:WikiProjekt Kategorien/Einordnung von Kategorien">Themenkategorie</a> für chemierelevante Artikel im Kategorienbaum Chemie (siehe auch: <a href="/wiki/Wikipedia:Richtlinien_Chemie/Kategorisierung" title="Wikipedia:Richtlinien Chemie/Kategorisierung">Wikipedia:Richtlinien Chemie/Kategorisierung</a>). Diese Kategorie darf nur in andere Themenkategorien eingeordnet werden – ihre Einordnung in eine <a href="/wiki/Wikipedia:WikiProjekt_Kategorien/Einordnung_von_Kategorien#Objektkategorie_(„ist-ein“-Einordnung)" title="Wikipedia:WikiProjekt Kategorien/Einordnung von Kategorien">Objektkategorie</a> würde zu Fehlern im Kategoriesystem führen.</div> <div class="sisterproject" style="margin:0.1em 0 0 0;"><div class="noresize noviewer" style="display:inline-block; line-height:10px; min-width:1.6em; text-align:center;" aria-hidden="true" role="presentation"><span class="mw-default-size" typeof="mw:File"><span title="Commons"><img alt="" src="//upload.wikimedia.org/wikipedia/commons/thumb/4/4a/Commons-logo.svg/12px-Commons-logo.svg.png" decoding="async" width="12" height="16" class="mw-file-element" srcset="//upload.wikimedia.org/wikipedia/commons/thumb/4/4a/Commons-logo.svg/18px-Commons-logo.svg.png 1.5x, //upload.wikimedia.org/wikipedia/commons/thumb/4/4a/Commons-logo.svg/24px-Commons-logo.svg.png 2x" data-file-width="1024" data-file-height="1376" /></span></span></div><b><span class="plainlinks"><a class="external text" href="https://commons.wikimedia.org/wiki/Category:Computational_chemistry?uselang=de"><span lang="en">Commons</span>: Computational chemistry</a></span></b> – Sammlung von Bildern, Videos und Audiodateien</div></div><div class="mw-category-generated" lang="de" dir="ltr"><div id="mw-subcategories"> <h2>Unterkategorien</h2> <p>Diese Kategorie enthält folgende Unterkategorie:<br /><small>In Klammern die Anzahl der enthaltenen Kategorien (K), Seiten (S), Dateien (D)</small> </p><div lang="de" dir="ltr" class="mw-content-ltr"><div class="mw-category"><div class="mw-category-group"><h3>C</h3> <ul><li><div class="CategoryTreeSection"><div class="CategoryTreeItem"><span class="CategoryTreeEmptyBullet"></span> <bdi dir="ltr"><a href="/wiki/Kategorie:Chemiesoftware" title="Kategorie:Chemiesoftware">Chemiesoftware</a></bdi> <span title="enthält 0 Unterkategorien, 42 Seiten und 0 Dateien" dir="ltr">(42 S)</span></div><div class="CategoryTreeChildren" style="display:none"></div></div></li></ul></div></div></div> </div><div id="mw-pages"> <h2>Einträge in der Kategorie „Computerchemie“</h2> <p>Folgende 60 Einträge sind in dieser Kategorie, von 60 insgesamt. </p><div lang="de" dir="ltr" class="mw-content-ltr"><div class="mw-category mw-category-columns"><div class="mw-category-group"><h3> </h3> <ul><li><a href="/wiki/Chemoinformatik" title="Chemoinformatik">Chemoinformatik</a></li></ul></div><div class="mw-category-group"><h3>A</h3> <ul><li><a href="/wiki/Andersen-Thermostat" title="Andersen-Thermostat">Andersen-Thermostat</a></li></ul></div><div class="mw-category-group"><h3>B</h3> <ul><li><a href="/wiki/Basissatz_(Chemie)" title="Basissatz (Chemie)">Basissatz (Chemie)</a></li> <li><a href="/wiki/Bornsche_N%C3%A4herung" title="Bornsche Näherung">Bornsche Näherung</a></li> <li><a href="/wiki/Br%C3%BCsselator" title="Brüsselator">Brüsselator</a></li></ul></div><div class="mw-category-group"><h3>C</h3> <ul><li><a href="/wiki/Car-Parrinello-Methode" title="Car-Parrinello-Methode">Car-Parrinello-Methode</a></li> <li><a href="/wiki/ChEBI" title="ChEBI">ChEBI</a></li> <li><a href="/wiki/Chemical_Space" title="Chemical Space">Chemical Space</a></li> <li><a href="/wiki/Chemische_Graphentheorie" title="Chemische Graphentheorie">Chemische Graphentheorie</a></li> <li><a href="/wiki/Chemistry_Development_Kit" title="Chemistry Development Kit">Chemistry Development Kit</a></li> <li><a href="/wiki/Chemometrik" title="Chemometrik">Chemometrik</a></li> <li><a href="/wiki/Configuration_Interaction" title="Configuration Interaction">Configuration Interaction</a></li> <li><a href="/wiki/COSMO_(Chemie)" title="COSMO (Chemie)">COSMO (Chemie)</a></li> <li><a href="/wiki/COSMO-RS" title="COSMO-RS">COSMO-RS</a></li> <li><a href="/wiki/Coupled_Cluster" title="Coupled Cluster">Coupled Cluster</a></li></ul></div><div class="mw-category-group"><h3>D</h3> <ul><li><a href="/wiki/Dichtefunktionaltheorie_(Quantenphysik)" title="Dichtefunktionaltheorie (Quantenphysik)">Dichtefunktionaltheorie (Quantenphysik)</a></li> <li><a href="/wiki/Diskrete-Elemente-Methode" title="Diskrete-Elemente-Methode">Diskrete-Elemente-Methode</a></li> <li><a href="/wiki/Distanzmatrix" title="Distanzmatrix">Distanzmatrix</a></li> <li><a href="/wiki/Docking_(Chemie)" title="Docking (Chemie)">Docking (Chemie)</a></li></ul></div><div class="mw-category-group"><h3>E</h3> <ul><li><a href="/wiki/Erweiterte_Diskrete-Elemente-Methode" title="Erweiterte Diskrete-Elemente-Methode">Erweiterte Diskrete-Elemente-Methode</a></li> <li><a href="/wiki/Extended-H%C3%BCckel-Methode" title="Extended-Hückel-Methode">Extended-Hückel-Methode</a></li></ul></div><div class="mw-category-group"><h3>F</h3> <ul><li><a href="/wiki/Fock-Operator" title="Fock-Operator">Fock-Operator</a></li> <li><a href="/wiki/Folding@home" title="Folding@home">Folding@home</a></li></ul></div><div class="mw-category-group"><h3>G</h3> <ul><li><a href="/wiki/Gaussian_Type_Orbitals" title="Gaussian Type Orbitals">Gaussian Type Orbitals</a></li> <li><a href="/wiki/GROMOS" title="GROMOS">GROMOS</a></li></ul></div><div class="mw-category-group"><h3>H</h3> <ul><li><a href="/wiki/Hartree-Fock-Methode" title="Hartree-Fock-Methode">Hartree-Fock-Methode</a></li> <li><a href="/wiki/Hochdurchsatz-Screening" title="Hochdurchsatz-Screening">Hochdurchsatz-Screening</a></li></ul></div><div class="mw-category-group"><h3>I</h3> <ul><li><a href="/wiki/Indirect_Hard_Modeling" title="Indirect Hard Modeling">Indirect Hard Modeling</a></li></ul></div><div class="mw-category-group"><h3>J</h3> <ul><li><a href="/wiki/JCAMP-DX" title="JCAMP-DX">JCAMP-DX</a></li></ul></div><div class="mw-category-group"><h3>K</h3> <ul><li><a href="/wiki/Korrelationskonsistente_Basen" title="Korrelationskonsistente Basen">Korrelationskonsistente Basen</a></li> <li><a href="/wiki/K%C2%B7p-Methode" title="K·p-Methode">K·p-Methode</a></li> <li><a href="/wiki/Kraftfeld_(Computerphysik)" title="Kraftfeld (Computerphysik)">Kraftfeld (Computerphysik)</a></li></ul></div><div class="mw-category-group"><h3>L</h3> <ul><li><a href="/wiki/Leitstruktur_(Pharmakologie)" title="Leitstruktur (Pharmakologie)">Leitstruktur (Pharmakologie)</a></li></ul></div><div class="mw-category-group"><h3>M</h3> <ul><li><a href="/wiki/Molekulare_Mechanik" title="Molekulare Mechanik">Molekulare Mechanik</a></li> <li><a href="/wiki/Molekulare_Modellierung" title="Molekulare Modellierung">Molekulare Modellierung</a></li> <li><a href="/wiki/Molekulardynamik-Simulation" title="Molekulardynamik-Simulation">Molekulardynamik-Simulation</a></li> <li><a href="/wiki/Molfile" title="Molfile">Molfile</a></li> <li><a href="/wiki/Monte-Carlo-Algorithmus" title="Monte-Carlo-Algorithmus">Monte-Carlo-Algorithmus</a></li> <li><a href="/wiki/Monte-Carlo-Modellierung_molekularer_Systeme" title="Monte-Carlo-Modellierung molekularer Systeme">Monte-Carlo-Modellierung molekularer Systeme</a></li> <li><a href="/wiki/Monte-Carlo-Simulation" title="Monte-Carlo-Simulation">Monte-Carlo-Simulation</a></li></ul></div><div class="mw-category-group"><h3>P</h3> <ul><li><a href="/wiki/Pariser-Parr-Pople-N%C3%A4herung" title="Pariser-Parr-Pople-Näherung">Pariser-Parr-Pople-Näherung</a></li> <li><a href="/wiki/Pople-Basen" title="Pople-Basen">Pople-Basen</a></li> <li><a href="/wiki/Post-Hartree-Fock-Methoden" title="Post-Hartree-Fock-Methoden">Post-Hartree-Fock-Methoden</a></li></ul></div><div class="mw-category-group"><h3>Q</h3> <ul><li><a href="/wiki/Quantitative_Struktur-Wirkungs-Beziehung" title="Quantitative Struktur-Wirkungs-Beziehung">Quantitative Struktur-Wirkungs-Beziehung</a></li></ul></div><div class="mw-category-group"><h3>R</h3> <ul><li><a href="/wiki/ReaxFF" title="ReaxFF">ReaxFF</a></li></ul></div><div class="mw-category-group"><h3>S</h3> <ul><li><a href="/wiki/S-System" title="S-System">S-System</a></li> <li><a href="/wiki/Selbstmeidender_Pfad" title="Selbstmeidender Pfad">Selbstmeidender Pfad</a></li> <li><a href="/wiki/Selbstwechselwirkungskorrektur" title="Selbstwechselwirkungskorrektur">Selbstwechselwirkungskorrektur</a></li> <li><a href="/wiki/Self-Consistent-Field-Methode" title="Self-Consistent-Field-Methode">Self-Consistent-Field-Methode</a></li> <li><a href="/wiki/Simplified_Molecular_Input_Line_Entry_System" title="Simplified Molecular Input Line Entry System">Simplified Molecular Input Line Entry System</a></li> <li><a href="/wiki/Slater_Type_Orbitals" title="Slater Type Orbitals">Slater Type Orbitals</a></li> <li><a href="/wiki/STO-NG-Basiss%C3%A4tze" title="STO-NG-Basissätze">STO-NG-Basissätze</a></li> <li><a href="/wiki/St%C3%B6rungstheorie_(Quantenmechanik)" title="Störungstheorie (Quantenmechanik)">Störungstheorie (Quantenmechanik)</a></li> <li><a href="/wiki/Structures_Data_File" title="Structures Data File">Structures Data File</a></li> <li><a href="/wiki/Struktur-Wirkungsbeziehung" title="Struktur-Wirkungsbeziehung">Struktur-Wirkungsbeziehung</a></li></ul></div><div class="mw-category-group"><h3>T</h3> <ul><li><a href="/wiki/Tight-Binding-Methode" title="Tight-Binding-Methode">Tight-Binding-Methode</a></li></ul></div><div class="mw-category-group"><h3>V</h3> <ul><li><a href="/wiki/Variationsmethode_(Quantenmechanik)" title="Variationsmethode (Quantenmechanik)">Variationsmethode (Quantenmechanik)</a></li> <li><a href="/wiki/Vienna_Ab_initio_Simulation_Package" title="Vienna Ab initio Simulation Package">Vienna Ab initio Simulation Package</a></li></ul></div><div class="mw-category-group"><h3>W</h3> <ul><li><a href="/wiki/WIEN2k" title="WIEN2k">WIEN2k</a></li></ul></div><div class="mw-category-group"><h3>X</h3> <ul><li><a href="/wiki/Xyz-Format" 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href="https://nl.wikipedia.org/wiki/Categorie:Computationele_chemie" title="Categorie:Computationele chemie – Niederländisch" lang="nl" hreflang="nl" data-title="Categorie:Computationele chemie" data-language-autonym="Nederlands" data-language-local-name="Niederländisch" class="interlanguage-link-target"><span>Nederlands</span></a></li><li class="interlanguage-link interwiki-pl mw-list-item"><a href="https://pl.wikipedia.org/wiki/Kategoria:Chemia_obliczeniowa" title="Kategoria:Chemia obliczeniowa – Polnisch" lang="pl" hreflang="pl" data-title="Kategoria:Chemia obliczeniowa" data-language-autonym="Polski" data-language-local-name="Polnisch" 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/Categoria:Qu%C3%ADmica_computacional" title="Categoria:Química computacional – Portugiesisch" lang="pt" hreflang="pt" data-title="Categoria:Química computacional" 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class="interlanguage-link-target"><span>Русский</span></a></li><li class="interlanguage-link interwiki-sh mw-list-item"><a href="https://sh.wikipedia.org/wiki/Kategorija:Ra%C4%8Dunska_hemija" title="Kategorija:Računska hemija – Serbokroatisch" lang="sh" hreflang="sh" data-title="Kategorija:Računska hemija" data-language-autonym="Srpskohrvatski / српскохрватски" data-language-local-name="Serbokroatisch" class="interlanguage-link-target"><span>Srpskohrvatski / српскохрватски</span></a></li><li class="interlanguage-link interwiki-simple mw-list-item"><a href="https://simple.wikipedia.org/wiki/Category:Computational_chemistry" title="Category:Computational chemistry – einfaches Englisch" lang="en-simple" hreflang="en-simple" data-title="Category:Computational chemistry" data-language-autonym="Simple English" data-language-local-name="einfaches Englisch" 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/Kateg%C3%B3ria:Po%C4%8D%C3%ADta%C4%8Dov%C3%A1_ch%C3%A9mia" title="Kategória:Počítačová chémia – Slowakisch" lang="sk" hreflang="sk" data-title="Kategória:Počítačová chémia" data-language-autonym="Slovenčina" data-language-local-name="Slowakisch" 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/Kategorija:Ra%C4%8Dunalni%C5%A1ka_kemija" title="Kategorija:Računalniška kemija – Slowenisch" lang="sl" hreflang="sl" data-title="Kategorija:Računalniška kemija" data-language-autonym="Slovenščina" data-language-local-name="Slowenisch" 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/%D0%9A%D0%B0%D1%82%D0%B5%D0%B3%D0%BE%D1%80%D0%B8%D1%98%D0%B0:%D0%A0%D0%B0%D1%87%D1%83%D0%BD%D1%81%D0%BA%D0%B0_%D1%85%D0%B5%D0%BC%D0%B8%D1%98%D0%B0" title="Категорија:Рачунска хемија – Serbisch" lang="sr" hreflang="sr" data-title="Категорија:Рачунска хемија" data-language-autonym="Српски / srpski" data-language-local-name="Serbisch" class="interlanguage-link-target"><span>Српски / srpski</span></a></li><li class="interlanguage-link interwiki-ta mw-list-item"><a href="https://ta.wikipedia.org/wiki/%E0%AE%AA%E0%AE%95%E0%AF%81%E0%AE%AA%E0%AF%8D%E0%AE%AA%E0%AF%81:%E0%AE%95%E0%AE%A3%E0%AE%BF%E0%AE%AA%E0%AF%8D%E0%AE%AA%E0%AE%BF%E0%AE%AF_%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="பகுப்பு:கணிப்பிய வேதியியல் – Tamil" lang="ta" hreflang="ta" data-title="பகுப்பு:கணிப்பிய வேதியியல்" data-language-autonym="தமிழ்" data-language-local-name="Tamil" class="interlanguage-link-target"><span>தமிழ்</span></a></li><li class="interlanguage-link interwiki-tl mw-list-item"><a href="https://tl.wikipedia.org/wiki/Kategorya:Kimikang_pangkomputasyon" title="Kategorya:Kimikang pangkomputasyon – Tagalog" lang="tl" hreflang="tl" data-title="Kategorya:Kimikang pangkomputasyon" data-language-autonym="Tagalog" data-language-local-name="Tagalog" class="interlanguage-link-target"><span>Tagalog</span></a></li><li class="interlanguage-link interwiki-tr mw-list-item"><a href="https://tr.wikipedia.org/wiki/Kategori:Hesaplamal%C4%B1_kimya" title="Kategori:Hesaplamalı kimya – Türkisch" lang="tr" hreflang="tr" data-title="Kategori:Hesaplamalı kimya" data-language-autonym="Türkçe" data-language-local-name="Türkisch" 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%9A%D0%B0%D1%82%D0%B5%D0%B3%D0%BE%D1%80%D1%96%D1%8F:%D0%9E%D0%B1%D1%87%D0%B8%D1%81%D0%BB%D1%8E%D0%B2%D0%B0%D0%BB%D1%8C%D0%BD%D0%B0_%D1%85%D1%96%D0%BC%D1%96%D1%8F" title="Категорія:Обчислювальна хімія – Ukrainisch" lang="uk" hreflang="uk" data-title="Категорія:Обчислювальна хімія" data-language-autonym="Українська" data-language-local-name="Ukrainisch" 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/%D8%B2%D9%85%D8%B1%DB%81:%D8%B4%D9%85%D8%A7%D8%B1%D9%86%D8%AF%DA%AF%DB%8C_%DA%A9%DB%8C%D9%85%DB%8C%D8%A7%D8%A1" title="زمرہ:شمارندگی کیمیاء – Urdu" lang="ur" hreflang="ur" data-title="زمرہ:شمارندگی 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/Th%E1%BB%83_lo%E1%BA%A1i:H%C3%B3a_h%E1%BB%8Dc_t%C3%ADnh_to%C3%A1n" title="Thể loại:Hóa học tính toán – Vietnamesisch" lang="vi" hreflang="vi" data-title="Thể loại:Hóa học tính toán" data-language-autonym="Tiếng Việt" data-language-local-name="Vietnamesisch" 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/Kaarangay:Kimika_kompyutasyunal" title="Kaarangay:Kimika kompyutasyunal – Waray" lang="war" hreflang="war" data-title="Kaarangay:Kimika kompyutasyunal" data-language-autonym="Winaray" data-language-local-name="Waray" class="interlanguage-link-target"><span>Winaray</span></a></li><li class="interlanguage-link interwiki-zh mw-list-item"><a href="https://zh.wikipedia.org/wiki/Category:%E8%AE%A1%E7%AE%97%E5%8C%96%E5%AD%A6" title="Category:计算化学 – Chinesisch" lang="zh" hreflang="zh" data-title="Category:计算化学" data-language-autonym="中文" data-language-local-name="Chinesisch" class="interlanguage-link-target"><span>中文</span></a></li> </ul> <div class="after-portlet after-portlet-lang"><span class="wb-langlinks-edit wb-langlinks-link"><a href="https://www.wikidata.org/wiki/Special:EntityPage/Q8221180#sitelinks-wikipedia" title="Links auf Artikel in anderen Sprachen bearbeiten" class="wbc-editpage">Links bearbeiten</a></span></div> </div> 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