Related content

Molecular structure, vibrational spectra and first-order hyperpolarisability analysis of 2-amino-6-nitrobenzothiazole by DFT method

By Sebastian S.   Sylvestre S.   Oudayakumar K.   Jayavarthanan T.   Karthikeyan B.   Sundaraganesan N.  

Molecular Simulation, Vol. 39, Iss. 13, 2013-11 ,pp. : 1052-1064

Taylor & Francis Ltd

Access to resources Recommend Favorite

A theoretical study on H-bonding interactions in maleic acid: calculated ¹⁷O, ¹H NMR parameters and QTAIM analysis

By Esrafili Mehdi D.   Behzadi Hadi  

Molecular Simulation, Vol. 38, Iss. 11, 2012-09 ,pp. : 896-905

Taylor & Francis Ltd

Access to resources Recommend Favorite

An Integrated Approach to the Analysis and Modeling of Protein Sequences and Structures. III. A Comparative Study of Sequence Conservation in Protein Structural Families using Multiple Structural Alignments

By Yang A-S.   Honig B.  

Journal of Molecular Biology, Vol. 301, Iss. 3, 2000-08 ,pp. : 691-711

Academic Press

Access to resources Recommend Favorite

Complete basis set, hybrid-DFT study and NBO interpretation of conformational analysis of 2-methoxytetrahydropyran and its thiopyran and selenopyran analogues in relation to the anomeric effect

By Kasaei Gholam Abbas   Nori-Shargh Davood   Yahyaei Hooriye   Mousavi Seiedeh Negar   Pourdavoodi Elham  

Molecular Simulation, Vol. 38, Iss. 12, 2012-10 ,pp. : 1022-1031

Taylor & Francis Ltd

Access to resources Recommend Favorite

Raman, FT-IR spectroscopic analysis and first-order hyperpolarisability of 3-benzoyl-5-chlorouracil by first principles

By Sinha Leena   Prasad Onkar   Narayan Vijay   Shukla Shri Ram  

Molecular Simulation, Vol. 37, Iss. 2, 2011-02 ,pp. : 153-163

Taylor & Francis Ltd

Access to resources Recommend Favorite