Theoretical study of inclusion complexes of dopamine with β-cyclodextrin based on PM6, ONIOM, and natural bonding orbital analysis

By Djemil Rayenne   Khatmi Djameleddine  

Canadian Journal of Chemistry, Vol. 89, Iss. 12, 2011-12 ,pp. : 1519-1524

NRC Research Press

Access to resources Recommend Favorite

Nature of CO and NO Interactions with Pd-H-ZSM-5 Catalyst: A Comparative Study of DFT-Based Cluster and ONIOM Methods

By Kalita Bulumoni   Deka Ramesh  

Catalysis Letters, Vol. 140, Iss. 3-4, 2010-12 ,pp. : 205-211

Springer Publishing Company

Access to resources Recommend Favorite

Exploring Electronic Properties of Si_20-n H_20-n P _n Heterofullerenes (n = 1, 2, 5, and 10) Based on NMR and NBO Analysis: A DFT Study

By Anafcheh Maryam   Ghafouri Reza  

Phosphorus, Sulfur, and Silicon and the Related Elements, Vol. 189, Iss. 1, 2014-01 ,pp. : 60-73

Taylor & Francis Ltd

Access to resources Recommend Favorite

Hybrid-DFT Study and NBO Interpretation of the Configurational Behavior of 2-Halotetrahydrothiopyran S-Oxides

By Jameh-Bozorghi Saeed   Nori-Shargh Davood   Mousavi Seiedeh Negar   Rezaei Amin  

Phosphorus, Sulfur, and Silicon and the Related Elements, Vol. 188, Iss. 7, 2013-07 ,pp. : 839-849

Taylor & Francis Ltd

Access to resources Recommend Favorite

Stereoelectronic interaction effects on the conformational properties of 5-methyl-5-aza-1,3-dithiacyclohexane and its analogous containing N, P, O, and Se atoms — A hybrid density functional theory (DFT), ab initio study, and natural bond orbital (NBO) analysis

By Nori-Shargh Davood   Hassanzadeh Neda   Kosari Meisam   Rabieikarahroudi Parvin   Yahyaei Hooriye   Sharifi Sasan  

Canadian Journal of Chemistry, Vol. 88, Iss. 7, 2010-07 ,pp. : 579-587

NRC Research Press

Access to resources Recommend Favorite