Computational and Theoretical Chemistry

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Computational and Theoretical Chemistry Journal

publication venue for

Ab initio MO calculations for the reactions of NH₂ with H₂, H₂O, NH₃ and CH₄: prediction of absolute rate constants and kinetic isotope effects. 461:223-238. 1999
An ab initio study of protonation of B₁₂H₁₂^2-. Structure and non-rigidity of B₁₂H₁₃^- and formation of B₁₂H₁₁^- and B₂₄H₂₃^3-. 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