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The last 5 uploaded publications
Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals
Andrew M. Sand, Katherine M. Kidder, Donald G Truhlar, Laura Gagliardi (2019). Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals. , 123(45), DOI: https://doi.org/10.1021/acs.jpca.9b08134.
Article18 days agoAnalytic Gradients for Complete Active Space Pair-Density Functional\n Theory
Andrew M. Sand, Chad E. Hoyer, Kamal Sharkas, Katherine M. Kidder, Roland Lindh, Donald G Truhlar, Laura Gagliardi (2017). Analytic Gradients for Complete Active Space Pair-Density Functional\n Theory. , DOI: https://doi.org/10.1021/acs.jctc.7b00967.s001.
Preprint17 days agoAnalytic Gradients for Complete Active Space Pair-Density Functional Theory
Andrew M. Sand, Chad E. Hoyer, Kamal Sharkas, Katherine M. Kidder, Roland Lindh, Donald G Truhlar, Laura Gagliardi (2017). Analytic Gradients for Complete Active Space Pair-Density Functional Theory. , DOI: https://doi.org/10.48550/arxiv.1709.04985.
Preprint17 days agoAnalytic Gradients for Complete Active Space Pair-Density Functional Theory
Andrew M. Sand, Chad E. Hoyer, Kamal Sharkas, Katherine M. Kidder, Roland Lindh, Donald G Truhlar, Laura Gagliardi (2017). Analytic Gradients for Complete Active Space Pair-Density Functional Theory. , 14(1), DOI: https://doi.org/10.1021/acs.jctc.7b00967.
Article17 days ago