Quantum-Mechanical Calculations on Molecular Substructures Involved in Nanosystems

By Szefler Beata   Diudea Mircea V.  

Molecules, Vol. 19, Iss. 10, 2014-09 ,pp. : 15468-15506

MDPI

Access to resources Recommend Favorite

Ab initio Quantum-Mechanical Calculations of Molecular Structure and Conformations of 2,2-Dichloroethanal in the Ground and Excited Lowest Triplet States

By Bataev V.A.   Kudich A.V.   Abramenkov A.V.   Godunov I.A.  

Journal of Structural Chemistry, Vol. 42, Iss. 1, 2001-01 ,pp. : 66-75

Springer Publishing Company

Access to resources Recommend Favorite

A molecular dynamics study on the liquid SbCl₅ and SbF₅ using force fields derived from quantum chemical calculations

By Morsali Ali   Ghorbani Maryam   Beyramabadi S. Ali   Bozorgmehr Mohammad Reza   Heravi Mohammad Momen  

Physics and Chemistry of Liquids, Vol. 51, Iss. 6, 2013-11 ,pp. : 695-703

Taylor & Francis Ltd

Access to resources Recommend Favorite

Quantum mechanical calculations of molecular properties and ideal gas heat capacity of difluoromethane

By Speis M.   Delfs U.   Lucas K.  

Fluid Phase Equilibria, Vol. 170, Iss. 2, 2000-04 ,pp. : 285-296

Elsevier

Access to resources Recommend Favorite

Quantum mechanical/molecular mechanical study of anthrax lethal factor catalysis

By Smith Christopher   Smith Gregory   Yang Zhenxiao   Xu Dingguo   Guo Hua  

Theoretical Chemistry Accounts, Vol. 128, Iss. 1, 2011-01 ,pp. : 83-90

Springer Publishing Company

Access to resources Recommend Favorite