| 1 |
Novel Computer Architectures and Quantum Chemistry
Gordon MS, Barca G, Leang SS, Poole D, Rendell AP, Vallejo JLG, Westheimer B
Journal of Physical Chemistry A, 124(23), 4557, 2020 |
| 2 |
First principles study of gallium atom adsorption on the alpha-Al2O3(0001) surface
Yang R, Rendell AP
Journal of Physical Chemistry B, 110(19), 9608, 2006 |
| 3 |
Electronic effects in biomolecular simulations: Investigation of the KcsA potassium ion channel
Bliznyuk AA, Rendell AP
Journal of Physical Chemistry B, 108(36), 13866, 2004 |
| 4 |
Modelling the bacterial photosynthetic reaction center. VI. Use of density-functional theory to determine the nature of the vibronic coupling between the four lowest-energy electronic states of the special-pair radical cation
Reimers JR, Shapley WA, Rendell AP, Hush NS
Journal of Chemical Physics, 119(6), 3249, 2003 |
| 5 |
Comparison of semiempirical and ab initio QM decomposition analyses for the interaction energy between molecules
Cummins PL, Titmuss SJ, Jayatilaka D, Bliznyuk AA, Rendell AP, Gready JE
Chemical Physics Letters, 352(3-4), 245, 2002 |
| 6 |
Computational methods for the study of enzymic reaction mechanisms. 1. Application to the hydride transfer step in the catalysis of dihydrofolate reductase
Cummins PL, Greatbanks SP, Rendell AP, Gready JE
Journal of Physical Chemistry B, 106(38), 9934, 2002 |
| 7 |
The potassium ion channel: Comparison of linear scaling semiempirical and molecular mechanics representations of the electrostatic potential
Bliznyuk AA, Rendell AP, Allen TW, Chung SH
Journal of Physical Chemistry B, 105(50), 12674, 2001 |
| 8 |
Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods applied to enzyme reactions
Titmuss SJ, Cummins PL, Bliznyuk AA, Rendell AP, Gready JE
Chemical Physics Letters, 320(1-2), 169, 2000 |
| 9 |
The potassium channel: Structure, selectivity and diffusion
Allen TW, Bliznyuk A, Rendell AP, Kuyucak S, Chung SH
Journal of Chemical Physics, 112(18), 8191, 2000 |
| 10 |
Electrostatics for exploring hydration patterns of molecules. 3. Uracil
Gadre SR, Babu K, Rendell AP
Journal of Physical Chemistry A, 104(39), 8976, 2000 |
