THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE

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THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE Journal

publication venue for

Ab initio MO calculations for the reactions of NH2 with H-2, H2O, NH3 and CH4: prediction of absolute rate constants and kinetic isotope effects. 461:223-238. 1999
An ab initio study of protonation of B12H122-. Structure and non-rigidity of B12H13- and formation of B12H11- and B24H233-. 461:187-202. 1999
HIV-1 protease cleavage mechanism: A theoretical investigation based on classical MD simulation and reaction path calculations using a hybrid QM/MM potential. 423:79-92. 1998

International Standard Serial Number (ISSN)

0166-1280