| 1 |
Accurate Dissociation of Chemical Bonds Using DFT-in-DFT Embedding Theory with External Orbital Orthogonality
Tamukong PK, Khait YG, Hoffmann MR
Journal of Physical Chemistry A, 121(1), 256, 2017 |
| 2 |
Density Differences in Embedding Theory with External Orbital Orthogonality
Tamukong PK, Khait YG, Hoffmann MR
Journal of Physical Chemistry A, 118(39), 9182, 2014 |
| 3 |
GVVPT2 Multireference Perturbation Theory Description of Diatomic Scandium, Chromium, and Manganese
Tamukong PK, Theis D, Khait YG, Hoffmann MR
Journal of Physical Chemistry A, 116(18), 4590, 2012 |
| 4 |
Molecular electric dipole moments using the GVVPT2 variant of multireference perturbation theory
Theis D, Khait YG, Pal S, Hoffmann MR
Chemical Physics Letters, 487(1-3), 116, 2010 |
| 5 |
On the inclusion of triple and quadruple electron excitations into MRCISD for multiple states
Khait YG, Jiang WY, Hoffmann MR
Chemical Physics Letters, 493(1-3), 1, 2010 |
| 6 |
Multireference Generalized Van Vleck Perturbation Theory (GVVPT2) Study of the NCO plus HCNO Reaction: Insight into Intermediates
Mbote YEB, Khait YG, Hardel C, Hoffmann MR
Journal of Physical Chemistry A, 114(33), 8831, 2010 |
| 7 |
Ground and Low-Lying Excited Electronic States of [3,3'] Bidiazirinylidene (C2N4)
Mokambe RM, Khait YG, Hoffmann MR
Journal of Physical Chemistry A, 114(31), 8119, 2010 |
| 8 |
Configuration-Driven Unitary Group Approach for Generalized Van Vleck Variant Multireference Perturbation Theory
Jiang WY, Khait YG, Hoffmann MR
Journal of Physical Chemistry A, 113(16), 4374, 2009 |
| 9 |
Generalized van Vleck perturbation theory (GVVPT2) study of the excited states of benzene and the azabenzenes
Devarajan A, Gaenko AV, Khait YG, Hoffmann MR
Journal of Physical Chemistry A, 112(12), 2677, 2008 |
| 10 |
Multireference spin-adapted variant of density functional theory
Khait YG, Hoffmann MR
Journal of Chemical Physics, 120(11), 5005, 2004 |
