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General orbital invariant MP2-F12 theory.
Werner HJ, Adler TB, Manby FR. Werner HJ, et al. J Chem Phys. 2007 Apr 28;126(16):164102. doi: 10.1063/1.2712434. J Chem Phys. 2007. PMID: 17477584
High-accuracy computation of reaction barriers in enzymes.
Claeyssens F, Harvey JN, Manby FR, Mata RA, Mulholland AJ, Ranaghan KE, Schütz M, Thiel S, Thiel W, Werner HJ. Claeyssens F, et al. Among authors: werner hj. Angew Chem Int Ed Engl. 2006 Oct 20;45(41):6856-9. doi: 10.1002/anie.200602711. Angew Chem Int Ed Engl. 2006. PMID: 16991165 No abstract available.
A simple and efficient CCSD(T)-F12 approximation.
Adler TB, Knizia G, Werner HJ. Adler TB, et al. Among authors: werner hj. J Chem Phys. 2007 Dec 14;127(22):221106. doi: 10.1063/1.2817618. J Chem Phys. 2007. PMID: 18081383
134 results