| 1 |
Application of the Systematic Molecular Fragmentation by Annihilation Method to ab Initio NMR Chemical Shift Calculations
Kobayashi R, Amos RD, Reid DM, Collins MA
Journal of Physical Chemistry A, 122(46), 9135, 2018 |
| 2 |
Studies of the Ground and Excited-State Surfaces of the Retinal Chromophore using CAM-B3LYP
Rostov IV, Amos RD, Kobayashi R, Scalmani G, Frisch MJ
Journal of Physical Chemistry B, 114(16), 5547, 2010 |
| 3 |
The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin-bacteriochlorin complex
Kobayashi R, Amos RD
Chemical Physics Letters, 420(1-3), 106, 2006 |
| 4 |
The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin-bacteriochlorin complex (vol 420, pg 106, 2006)
Kobayashi R, Amos RD
Chemical Physics Letters, 424(1-3), 225, 2006 |
| 5 |
Density functional theory for charge transfer: The nature of the N-bands of porphyrins and chlorophylls revealed through CAM-B3LYP, CASPT2, and SAC-CI calculations
Cai ZL, Crossley MJ, Reimers JR, Kobayashi R, Amos RD
Journal of Physical Chemistry B, 110(31), 15624, 2006 |
| 6 |
Study of excited states of furan and pyrrole by time-dependent density functional theory
Burcl R, Amos RD, Handy NC
Chemical Physics Letters, 355(1-2), 8, 2002 |
| 7 |
Dipole moments in excited state DFT calculations
Amos RD
Chemical Physics Letters, 364(5-6), 612, 2002 |
| 8 |
Geometric derivatives of density functional theory excitation energies using gradient-corrected functionals
Van Caillie C, Amos RD
Chemical Physics Letters, 317(1-2), 159, 2000 |
| 9 |
Static and dynamic polarisabilities, Cauchy coefficients and their anisotropies: an evaluation of DFT functionals
Van Caillie C, Amos RD
Chemical Physics Letters, 328(4-6), 446, 2000 |
| 10 |
Nuclear shielding constants by density functional theory with gauge including atomic orbitals
Helgaker T, Wilson PJ, Amos RD, Handy NC
Journal of Chemical Physics, 113(8), 2983, 2000 |
