Theoretical and experimental studies of the barrier to amine rotation in creatinine: influence of solvation models and explicit solvation

Author： Craw J. Simon   Hillier Ian H.   Morris Gareth A.   Vincent Mark A.  

Publisher： Taylor & Francis Ltd

ISSN： 1362-3028

Source： Molecular Physics, Vol.92, Iss.3, 1997-10, pp. : 421-428

Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.

Previous Menu Next

Abstract

Related content

Assessment of quantum mechanical continuum models of solvation: the prediction of tautomer equilibria, partition coefficients and amine basicity

By Young P.   Green D.V.S.   Hillier I.H.   Burton N.A.  

Molecular Physics, Vol. 80, Iss. 3, 1993-10 ,pp. : 503-513

Taylor & Francis Ltd

Access to resources Recommend Favorite

DFT computational and experimental study of indole continuum solvation

By Pejov L.   Stefov V.   Soptrajanov B.  

Vibrational Spectroscopy, Vol. 19, Iss. 2, 1999-04 ,pp. : 435-439

Elsevier

Access to resources Recommend Favorite

Ultrafast dynamics of acetone-water clusters: the influence of solvation

By Hurley S.M.   Dermota T.E.   Hydutsky D.P.   Castleman A.W.  

International Journal of Mass Spectrometry, Vol. 228, Iss. 2, 2003-08 ,pp. : 677-686

Elsevier

Access to resources Recommend Favorite

Quantum chemical studies of the solvation of the hydroxide ion

By Grimm A.R.   Bacskay G.B.   Haymet A.D.J.  

Molecular Physics, Vol. 86, Iss. 3, 1995-10 ,pp. : 369-384

Taylor & Francis Ltd

Access to resources Recommend Favorite

Solvation of nitroaromatic radical anions : a molecular orbital investigation of hydrogen bonding models

By Miller Carol   Gulick Wilson  

Molecular Physics, Vol. 27, Iss. 5, 1974-05 ,pp. : 1185-1196

Taylor & Francis Ltd

Access to resources Recommend Favorite