Machine Learning Force Field Parameters from Ab Initio Data von Li, Ying, Li, Hui, Pickard, Frank C, Narayanan, Badri, Sen, Fatih G, Chan, Maria K. Y, Sankaranarayanan, Subramanian K. R. S, Brooks, Bernard R, Roux, Benoît

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Capture of hydroxymethylene and its fast disappearance through tunnelling von Schreiner, Peter R, Allen, Wesley D, Reisenauer, Hans Peter, Pickard IV, Frank C, Simmonett, Andrew C, Mátyus, Edit, Császár, Attila G

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Mapping the Drude polarizable force field onto a multipole and induced dipole model von Huang, Jing, Simmonett, Andrew C., Pickard, Frank C., MacKerell, Alexander D., Brooks, Bernard R.

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Experimental evidence of new tetragonal polymorphs of silicon formed through ultrafast laser-induced confined microexplosion von Rapp, L., Haberl, B., Pickard, C.J., Bradby, J.E., Gamaly, E.G., Williams, J.S., Rode, A.V.

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Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method von König, Gerhard, Mei, Ye, Pickard, Frank C, Simmonett, Andrew C, Miller, Benjamin T, Herbert, John M, Woodcock, H. Lee, Brooks, Bernard R, Shao, Yihan

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Experimental and theoretical evidence for an ionic crystal of ammonia at high pressure von Ninet, S., Datchi, F., Dumas, P., Mezouar, M., Garbarino, G., Mafety, A., Pickard, C. J., Needs, R. J., Saitta, A. M.

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Robust fragment-based method of calculating hydrogen atom transfer activation barrier in complex molecules von Liu, Yizhou, Pickard, Frank C, Sluggett, Gregory W, Mustakis, Iasson G

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A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes von König, Gerhard, Pickard, Frank C, Huang, Jing, Thiel, Walter, MacKerell, Alexander D, Brooks, Bernard R, York, Darrin M

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Crystal structures of dense lithium: a metal-semiconductor-metal transition von Marqués, M, McMahon, M I, Gregoryanz, E, Hanfland, M, Guillaume, C L, Pickard, C J, Ackland, G J, Nelmes, R J

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Superconducting graphene sheets in CaC6 enabled by phonon-mediated interband interactions von Yang, S.-L., Sobota, J. A., Howard, C. A., Pickard, C. J., Hashimoto, M., Lu, D. H., Mo, S.-K., Kirchmann, P. S., Shen, Z.-X.

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An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald von Simmonett, Andrew C, Pickard, 4th, Frank C, Schaefer, 3rd, Henry F, Brooks, Bernard R

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Isotropic periodic sum for multipole interactions and a vector relation for calculation of the Cartesian multipole tensor von Wu, Xiongwu, Pickard, Frank C., Brooks, Bernard R.

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Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions von Mei, Ye, Simmonett, Andrew C, Pickard, Frank C, DiStasio, Robert A, Brooks, Bernard R, Shao, Yihan

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Structures at high pressure from random searching von Pickard, C. J., Needs, R. J.

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First-principles simulation: ideas, illustrations and the CASTEP code von Segall, M D, Lindan, Philip J D, Probert, M J, Pickard, C J, Hasnip, P J, Clark, S J, Payne, M C

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Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects von Krämer, Andreas, Pickard, Frank C, Huang, Jing, Venable, Richard M, Simmonett, Andrew C, Reith, Dirk, Kirschner, Karl N, Pastor, Richard W, Brooks, Bernard R

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Internal state effects on behavioral shifts in freely behaving praying mantises (Tenodera sinensis) von Pickard, Shanel C., Bertsch, David J., Le Garrec, Zoe, Ritzmann, Roy E., Quinn, Roger D., Szczecinski, Nicholas S.

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Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach von Baumann, Hannah M., Dybeck, Eric, McClendon, Christopher L., Pickard, Frank C., Gapsys, Vytautas, Pérez-Benito, Laura, Hahn, David F., Tresadern, Gary, Mathiowetz, Alan M., Mobley, David L.

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Speed of sound from fundamental physical constants von Trachenko, K., Monserrat, B., Pickard, C. J., Brazhkin, V. V.

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An empirical extrapolation scheme for efficient treatment of induced dipoles von Simmonett, Andrew C., Pickard, Frank C., Ponder, Jay W., Brooks, Bernard R.

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