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The last 5 uploaded publications
Polarized Protein-Specific Charges from Atoms-in-Molecule Electron Density Partitioning
Louis P. Lee, D. J. A. Cole, Chris‐Kriton Skylaris, William L. Jorgensen, M. C. Payne (2013). Polarized Protein-Specific Charges from Atoms-in-Molecule Electron Density Partitioning. Journal of Chemical Theory and Computation, 9(7), pp. 2981-2991, DOI: 10.1021/ct400279d.
Article375 days agoNew density-functional approximations and beyond: general discussion
Jan Gerit Brandenburg, Kieron Burke, Antonio C. Cancio, Jannis Erhard, Emmanuel Fromager, Abhisek Ghosal, Nikitas I. Gidopoulos, Paola Gori‐Giorgi, Trygve Helgaker, B. Hourahine, Christoph R. Jacob, Derk P. Kooi, Neepa T. Maitra, Manasi R. Mulay, Katarzyna Pernal, Aurora Pribram−Jones, Lucia Reining, Pina Romaniello, Matthew R. Ryder, Andreas Savin, Chris‐Kriton Skylaris, Andrew M. Teale, David J. Tozer, Donald G Truhlar, Weitao Yang (2020). New density-functional approximations and beyond: general discussion. , 224(0), DOI: https://doi.org/10.1039/d0fd90023k.
Article35 days agoChallenges for large scale simulation: general discussion
Jan Gerit Brandenburg, Kieron Burke, Bartolomeo Civalleri, D. J. A. Cole, Gábor Cśanyi, Grégoire David, Nikitas I. Gidopoulos, Duncan Gowland, Trygve Helgaker, Michael F. Herbst, B. Hourahine, Tom J. P. Irons, Christoph R. Jacob, Pierre‐François Loos, Nisha Mehta, Manasi R. Mulay, Johannes Neugebauer, Katarzyna Pernal, Aurora Pribram−Jones, Pina Romaniello, Matthew R. Ryder, Andreas Savin, Dumitru Sirbu, Chris‐Kriton Skylaris, Donald G Truhlar, Jack Wetherell, Weitao Yang (2020). Challenges for large scale simulation: general discussion. , 224(0), DOI: https://doi.org/10.1039/d0fd90024a.
Article35 days ago