Molecular structure, vibrational spectra and HOMO, LUMO analysis of 4-piperidone by density functional theory and ab initio Hartree-Fock calculations

By Sundaraganesan N.   Elango G.   Meganathan C.   Karthikeyan B.   Kurt M.  

Molecular Simulation, Vol. 35, Iss. 9, 2009-08 ,pp. : 705-713

Taylor & Francis Ltd

Access to resources Recommend Favorite

Quantum simulation for muoniated and deuterated methyl radicals in implicit water solvent: combined ab initio path integral molecular dynamics and the polarizable continuum model simulation study

By Yamada Kenta   Kawashima Yukio   Tachikawa Masanori  

Molecular Simulation, Vol. 41, Iss. 10-12, 2015-08 ,pp. : 832-839

Taylor & Francis Ltd

Access to resources Recommend Favorite

Molecular dynamics simulation of methane hydrate dissociation by depressurisation

By Yan KeFeng   Li XiaoSen   Chen ZhaoYang   Li Bo   Xu ChunGang  

Molecular Simulation, Vol. 39, Iss. 4, 2013-04 ,pp. : 251-260

Taylor & Francis Ltd

Access to resources Recommend Favorite

Ab initio simulations of the electrochemical activation of water

By Taylor C. D.   Janik M. J.   Neurock M.   Kelly R. G.  

Molecular Simulation, Vol. 33, Iss. 4-5, 2007-04 ,pp. : 429-436

Taylor & Francis Ltd

Access to resources Recommend Favorite

Substitution effects on the optical spectra of diarylethene photochroms: ab initio insights

By Laurent Adele   Assfeld Xavier   Jacquemin Denis   Andre Jean-Marie   Perpete Eric  

Molecular Simulation, Vol. 36, Iss. 1, 2010-01 ,pp. : 74-78

Taylor & Francis Ltd

Access to resources Recommend Favorite