| 1 |
Planning chemical syntheses with deep neural networks and symbolic AI
Segler MHS, Preuss M, Waller MP
Nature, 555(7698), 604, 2018 |
| 2 |
A Systematic Approach to Identify Cooperatively Bound Homotrimers
Yang J, Waller MP
Journal of Physical Chemistry A, 117(1), 174, 2013 |
| 3 |
V-51 NMR Chemical Shifts Calculated from QM/MM Models of Peroxo Forms of Vanadium Haloperoxidases
Geethalakshmi KR, Waller MP, Thiel W, Buhl M
Journal of Physical Chemistry B, 113(13), 4456, 2009 |
| 4 |
V-51 NMR chemical shifts from quantum-mechanical/molecular-mechanical models of vanadium bromoperoxidase
Waller MP, Geethalakshmi KR, Buhl M
Journal of Physical Chemistry B, 112(18), 5813, 2008 |
| 5 |
The presumption of innocence? A DFT-directed verdict on oxidized amavadin and vanadium catecholate complexes
Geethalakshmi KR, Waller MP, Buhl M
Inorganic Chemistry, 46(26), 11297, 2007 |
| 6 |
Experimental and theoretical charge density distribution in two ternary cobalt(III) complexes of aromatic amino acids
Overgaard J, Waller MP, Piltz R, Platts JA, Emseis P, Leverett P, Williams PA, Hibbs DE
Journal of Physical Chemistry A, 111(40), 10123, 2007 |
| 7 |
Experimental and theoretical charge density studies of tetrafluorophthalonitrile and tetrafluoroisophthalonitrile
Hibbs DE, Overgaard J, Platts JA, Waller MP, Hursthouse MB
Journal of Physical Chemistry B, 108(11), 3663, 2004 |
| 8 |
Influence of crystal effects on molecular charge densities in a study of 9-ethynyl-9-fluorenol
Overgaard J, Waller MP, Platts JA, Hibbs DE
Journal of Physical Chemistry A, 107(50), 11201, 2003 |
