검색결과 : 17건
| No. | Article |
|---|---|
| 1 |
Imaging covalent bond formation by H atom scattering from graphene Jiang HY, Kammler M, Ding FZ, Dorenkamp Y, Manby FR, Wodtke AM, Miller TF, Kandratsenka A, Bunermann O Science, 364(6438), 379, 2019 |
| 2 |
Density-based errors in mixed-basis mean-field electronic structure, with implications for embedding and QM/MM methods Lee SJR, Miyamoto K, Ding FZ, Manby FR, Miller TF Chemical Physics Letters, 683, 375, 2017 |
| 3 |
Ab Initio QM/MM Modeling of the Rate-Limiting Proton Transfer Step in the Deamination of Tryptamine by Aromatic Amine Dehydrogenase Ranaghan KE, Morris WG, Masgrau L, Senthilkumar K, Johannissen LO, Scrutton NS, Harvey JN, Manby FR, Mulholland AJ Journal of Physical Chemistry B, 121(42), 9785, 2017 |
| 4 |
How Static Disorder Mimics Decoherence in Anisotropy Pump-Probe Experiments on Purple-Bacteria Light Harvesting Complexes Stross C, Van der Kamp MW, Oliver TAA, Harvey JN, Linden N, Manby FR Journal of Physical Chemistry B, 120(44), 11449, 2016 |
| 5 |
Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase Lawan N, Ranaghan KE, Manby FR, Mulholland AJ Chemical Physics Letters, 608, 380, 2014 |
| 6 |
Optimal control design of laser pulses for mode specific vibrational excitation in an enzyme-substrate complex Ren QH, Ranaghan KE, Mulholland AJ, Harvey JN, Manby FR, Balint-Kurti GG Chemical Physics Letters, 491(4-6), 230, 2010 |
| 7 |
Testing High-Level QM/MM Methods for Modeling Enzyme Reactions: Acetyl-CoA Deprotonation in Citrate Synthase van der Kamp MW, Zurek J, Manby FR, Harvey JN, Mulholland AJ Journal of Physical Chemistry B, 114(34), 11303, 2010 |
| 8 |
Analytical energy gradients for local second-order Moller-Plesset perturbation theory using density fitting approximations Schutz M, Werner HJ, Lindh R, Manby FR Journal of Chemical Physics, 121(2), 737, 2004 |
| 9 |
An explicitly correlated second order Moller-Plesset theory using a frozen Gaussian geminal May AJ, Manby FR Journal of Chemical Physics, 121(10), 4479, 2004 |
| 10 |
Fast linear scaling second-order Moller-Plesset perturbation theory (MP2) using local and density fitting approximations Werner HJ, Manby FR, Knowles PJ Journal of Chemical Physics, 118(18), 8149, 2003 |