About: Path-integral virial estimator for reaction-rate calculation based on the quantum instanton approximation

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About: Path-integral virial estimator for reaction-rate calculation based on the quantum instanton approximation Goto Sponge NotDistinct Permalink

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scientific article published in February 2006

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description	videnskabelig artikel (da) article científic (ca) article scientific (oc) articol științific (ro) articolo scientifico (it) artigo científico (gl) artigo científico (pt) artigo científico (pt-br) artikull shkencor (sq) artikulong pang-agham (tl) artykuł naukowy (pl) artículu científicu (ast) bilimsel makale (tr) scienca artikolo (eo) teaduslik artikkel (et) tieteellinen artikkeli (fi) tudományos cikk (hu) vedecký článok (sk) vetenskaplig artikel (sv) vitenskapelig artikkel (nb) vitskapeleg artikkel (nn) vědecký článek (cs) wetenschappelijk artikel (nl) wissenschaftlicher Artikel (de) επιστημονικό άρθρο (el) научна статия (bg) научная статья (ru) научни чланак (sr) מאמר מדעי (he) სამეცნიერო სტატია (ka) บทความทางวิทยาศาสตร์ (th) artikel ilmiah (id) bài báo khoa học (vi) naučni članak (sr-el) мақолаи илмӣ (tg-cyrl) научни чланак (sr-ec) article scientifique (fr) 2006 nî lūn-bûn (nan) 2006年の論文 (ja) 2006년 논문 (ko) artículo científico publicado en 2006 (es) наукова стаття, опублікована в лютому 2006 (uk) 2006年学术文章 (zh-cn) 2006年学术文章 (zh-sg) 2006年学术文章 (zh-hans) 2006年学术文章 (wuu) 2006年学术文章 (zh-my) 2006年學術文章 (zh-hk) 2006年學術文章 (zh-tw) 2006年學術文章 (zh-hant) 2006年學術文章 (yue) 2006年學術文章 (zh-mo) 2006年学术文章 (zh) scientific article published in February 2006 (en-ca) scientific article published in February 2006 (en-gb) ফেব্রুয়ারি ২০০৬-এ প্রকাশিত বৈজ্ঞানিক নিবন্ধ (bn) scientific article published in February 2006 (en) مقالة علمية نشرت في فبراير 2006 (ar)
publication date	wds:Q46526432-5CC10F94-AC71-467D-BDA3-5A215EC70570
publication date	2006-02-01 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q46526432-99D23DB6-43AD-4B21-931F-1A2515DA438C
language of work or name	English
cites work	wds:Q46526432-003A33A1-BD1D-4A99-B9C2-53704B575CA3 wds:Q46526432-167F8EC2-3821-498B-8A3D-1D4D517C9E7B wds:Q46526432-2A2BBB64-2BF1-4258-9014-24DAF3DBC580 wds:Q46526432-4BFED80E-C457-413F-831D-D13ADD4C4AC8 wds:Q46526432-660929F8-76C2-42C6-B242-634728499FC6 wds:Q46526432-815376AF-503F-455A-B7E1-395EC81540EE wds:Q46526432-8220EE11-06F2-4B1D-8F23-3869254F4203 wds:Q46526432-93286804-21BF-47EA-A694-DBF8E0C57E0D wds:Q46526432-94623A9E-5B0E-499C-947F-BDC7BA54D8F3 wds:Q46526432-DC287ADD-F54C-4036-8DDD-6BE499E6D20B wds:Q46526432-DEF30423-6A97-4997-8340-5DA97AE8DE33 wds:Q46526432-F7134BDD-6C65-4B4F-AE0E-E191BA79B5BC wds:Q46526432-F9CBDC8D-F11B-48BA-88E6-4D277C70CE1F
cites work	Quantum mechanical methods for enzyme kinetics The Activated Complex in Chemical Reactions Improved heat capacity estimator for path integral simulations A quantum‐statistical Monte Carlo method; path integrals with boundary conditions On the efficient path integral evaluation of thermal rate constants within the quantum instanton approximation Path integral evaluation of the quantum instanton rate constant for proton transfer in a polar solvent Reaction rate theory: what it was, where is it today, and where is it going? Quantum-instanton evaluation of the kinetic isotope effects. Path integral calculation of thermal rate constants within the quantum instanton approximation: application to the H + CH4 --> H2 + CH3 hydrogen abstraction reaction in full Cartesian space Quantum reaction rate from higher derivatives of the thermal flux-flux autocorrelation function at time zero Test of the quantum instanton approximation for thermal rate constants for some collinear reactions MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory Reconstruction of thermally symmetrized quantum autocorrelation functions from imaginary-time data
author name string	wds:Q46526432-807DB097-687C-4687-B3E8-DFA077325E25 wds:Q46526432-BD383E96-9C76-4F52-944A-61CCD6671C14 wds:Q46526432-F233EBF9-8EF6-4BA1-B500-977730D51D35
author name string	Takeshi Yamamoto William H Miller Sandy Yang
rdfs:label	Path-integral virial estimator for reaction-rate calculation based on the quantum instanton approximation (en) Path-integral virial estimator for reaction-rate calculation based on the quantum instanton approximation (nl)
skos:prefLabel	Path-integral virial estimator for reaction-rate calculation based on the quantum instanton approximation (en) Path-integral virial estimator for reaction-rate calculation based on the quantum instanton approximation (nl)
name	Path-integral virial estimator for reaction-rate calculation based on the quantum instanton approximation (en)

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