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Journal of Computational Chemistry|July 20, 2007
Time-dependent coupled-cluster calculations of polarizabilities and dispersion energy coefficientsRichard J WheatleyJournal of Computational Chemistry|July 20, 2007
Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroidsYoanna María Alvarez-Ginarte, Yovani Marrero-Ponce, José Alberto Ruiz-García, et al.Journal of Computational Chemistry|July 20, 2007
A comparative quantum chemical study of the ruthenium catalyzed olefin metathesisM Piacenza, I Hyla-Kryspin, S GrimmeJournal of Computational Chemistry|August 1, 2007
A comprehensive theoretical study on the hydrolysis of carbonyl sulfide in the neutral waterChao Deng, Qiang-Gen Li, Yi Ren, et al.Journal of Computational Chemistry|July 17, 2007
Chemical interpretation of molecular electron density distributionsJulian Henn, Dirk Leusser, Dietmar StalkeJournal of Computational Chemistry|July 27, 2006
Efficiency and accuracy of the elongation method as applied to the electronic structures of large systemsMarcin Makowski, Jacek Korchowiec, Feng Long Gu, et al.Journal of Computational Chemistry|June 28, 2006
The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculationsLubomír Rulísek, Kasper P Jensen, Kristoffer Lundgren, et al.Journal of Computational Chemistry|June 21, 2006
Theoretical, spectroscopic, and mechanistic studies on transition-metal dinitrogen complexes: implications to reactivity and relevance to the nitrogenase problemFelix Studt, Felix TuczekJournal of Computational Chemistry|June 22, 2006
Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphorAhmet Altun, Sason Shaik, Walter ThielJournal of Computational Chemistry|June 22, 2006
On the O2 binding of Fe-porphyrin, Fe-porphycene, and Fe-corrphycene complexesHiroyuki Nakashima, Jun-Ya Hasegawa, Hiroshi NakatsujiPageof 598