Density functional theory study of allopurinol
2013 ◽
Vol 91
(7)
◽
pp. 637-641
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Keyword(s):
Allopurinol vapour is studied with density functional theory. Using the best method from past experience for each property, we predict the equilibrium geometry, vibrational spectrum, dipole moment, average dipole polarizability, UV absorption spectrum, vertical ionization energies of valence electrons, and core-electron binding energies.
2013 ◽
Vol 12
(01)
◽
pp. 1250096
◽
2013 ◽
Vol 1024
◽
pp. 9-14
◽
2009 ◽
Vol 916
(1-3)
◽
pp. 119-124
◽
2006 ◽
Vol 151
(1)
◽
pp. 9-13
◽
2010 ◽
Vol 182
(3)
◽
pp. 141-144
◽
2011 ◽
Vol 978
(1-3)
◽
pp. 77-83
◽
2021 ◽