Manby, Fred - University of Bristol

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Bennie, S, Kamp, MVd, Pennifold, R, Stella, M, Manby, F & Mulholland, A, 2016, ‘A projector embedding approach for multiscale coupled-cluster calculations applied to citrate synthase.’. Journal of Chemical Theory and Computation., pp. 2689-2697 Krylov, AI, Herbert, JM, Furche, F, Head-Gordon, M, Knowles, PJ, Lindh, R, Manby, FR, Pulay, P, Skylaris, CK & Werner, HJ, 2015, ‘What is the price of open-source software?’. The Journal of Physical Chemistry Letters, vol 6., pp. 2751-2754 Michaelides, A, Martinez, TJ, Alavi, A, Kresse, G & Manby, FR, 2015, ‘Preface: Special topic section on advanced electronic structure methods for solids and surfaces’. Journal of Chemical Physics, vol 143. Stella, M, Bennie, SJ & Manby, FR, 2015, ‘Computational study of adsorption of cobalt on benzene and coronene’. Molecular Physics, vol 113., pp. 1858-1864 Fornace, ME, Lee, J, Miyamoto, K, Manby, FR & Miller, TF, 2015, ‘Embedded mean-field theory’. Journal of Chemical Theory and Computation, vol 11., pp. 568-580 Fornace, ME, Lee, J, Miyamoto, K, Manby, FR & Miller, TF, 2015, ‘Erratum: Correction to Embedded Mean-Field Theory’. Journal of Chemical Theory and Computation, vol 11., pp. 3968 Kats, D, Kreplin, D, Werner, HJ & Manby, FR, 2015, ‘Accurate thermochemistry from explicitly correlated distinguishable cluster approximation’. The Journal Chemical Physics, vol 142. Bennie, SJ, Stella, M, Miller, TF & Manby, FR, 2015, ‘Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set’. The Journal Chemical Physics, vol 143. Gillan, MJ, Alfè, D & Manby, FR, 2015, ‘Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order M?ller-Plesset calculations’. The Journal Chemical Physics, vol 143. Goodpaster, JD, Barnes, TA, Manby, FR & Miller, TF, 2014, ‘Accurate and systematically improvable density functional theory embedding for correlated wavefunctions’. Journal of Chemical Physics, vol 140. Lawan, N, Ranaghan, KE, Manby, FR & Mulholland, AJ, 2014, ‘Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase’. Chemical Physics Letters, vol 608., pp. 380-385 Womack, JC & Manby, FR, 2014, ‘Density fitting for three-electron integrals in explicitly correlated electronic structure theory’. The Journal of Chemical Physics, vol 140.

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近期论文