| 1 |
Connecting a new non-adiabatic vibrational mass to the bonding mechanism of LiH: A quantum superposition of ionic and covalent states
Diniz LG, Alijah A, Adamowicz L, Mohallem JR
Chemical Physics Letters, 633, 89, 2015 |
| 2 |
DFT vibrationally averaged isotopic dipole moments of propane, propyne and water isotopologues
Arapiraca AFC, Mohallem JR
Chemical Physics Letters, 609, 123, 2014 |
| 3 |
Separation of motions of atomic cores and valence electrons in molecules
Mohallem JR, Diniz LG, Dutra AS
Chemical Physics Letters, 501(4-6), 575, 2011 |
| 4 |
A theoretical study of rate coefficients for the O+NO vibrational relaxation
Caridade PJSB, Mota VC, Mohallem JR, Varandas AJC
Journal of Physical Chemistry A, 112(5), 960, 2008 |
| 5 |
Adiabatic corrections to density functional theory energies and wave functions
Mohallem JR, Coura TD, Diniz LG, de Castro G, Assafrao D, Heine T
Journal of Physical Chemistry A, 112(38), 8896, 2008 |
| 6 |
Adiabatic corrections to the energies of 50 typical medium size molecules containing H atoms
Mohallem JR, Goncalves CP, Moreira T
Chemical Physics Letters, 406(4-6), 371, 2005 |
| 7 |
A note on geometry relaxation of molecular positron complexes
Mohallem JR, Goncalves CP
Journal of Chemical Physics, 121(11), 5553, 2004 |
| 8 |
Point group symmetries of the molecular orbitals of HD+ beyond the Born-Oppenheimer approximation
Goncalves CP, Mohallem JR
Chemical Physics Letters, 367(5-6), 533, 2003 |
| 9 |
MO theory of isotope symmetry breaking in HDO and HD
Goncalves CP, Mohallem JR
Chemical Physics Letters, 380(3-4), 378, 2003 |
| 10 |
Interdisciplinary applications of Pauling's metallic orbital and unsynchronized resonance to problems of modern physical chemistry: Conductivity, magnetism, molecular stability, superconductivity, catalysis, photoconductivity, and chemical reactions
Pavao AC, Taft CA, Guimaraes TCF, Leao MBC, Mohallem JR, Lester WA
Journal of Physical Chemistry A, 105(1), 5, 2001 |
