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The last 5 uploaded publications
Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory
Prachi Sharma, Varinia Bernales, Donald G Truhlar, Laura Gagliardi (2018). Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory. , 10(1), DOI: https://doi.org/10.1021/acs.jpclett.8b03277.
Article10 days agoDensity matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes
Prachi Sharma, Varinia Bernales, Stefan Knecht, Donald G Truhlar, Laura Gagliardi (2018). Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes. , 10(6), DOI: https://doi.org/10.1039/c8sc03569e.
Article10 days agoDensity Matrix Renormalization Group Pair-Density Functional Theory\n (DMRG-PDFT): Singlet-Triplet Gaps in Polyacenes and Polyacetylenes
Prachi Sharma, Varinia Bernales, Stefan Knecht, Donald G Truhlar, Laura Gagliardi (2018). Density Matrix Renormalization Group Pair-Density Functional Theory\n (DMRG-PDFT): Singlet-Triplet Gaps in Polyacenes and Polyacetylenes. , DOI: https://doi.org/10.48550/arxiv.1808.06273.
Preprint10 days agoDensity Matrix Renormalization Group Pair-Density Functional Theory (DMRG-PDFT): Singlet-Triplet Gaps in Polyacenes and Polyacetylenes
Prachi Sharma, Varinia Bernales, Stefan Knecht, Donald G Truhlar, Laura Gagliardi (2018). Density Matrix Renormalization Group Pair-Density Functional Theory (DMRG-PDFT): Singlet-Triplet Gaps in Polyacenes and Polyacetylenes. , DOI: https://doi.org/10.3929/ethz-b-000325944.
Preprint10 days agoBridging Zirconia Nodes within a Metal–Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires
Ana E. Platero‐Prats, Aaron B. League, Varinia Bernales, Jingyun Ye, Leighanne C. Gallington, Aleksei Vjunov, Neil M. Schweitzer, Zhanyong Li, Jian Zheng, B. Layla Mehdi, Andrew Stevens, Alice Dohnálková, Mahalingam Balasubramanian, Omar K. Farha, Joseph T. Hupp, Nigel D. Browning, John L. Fulton, Donald M. Camaioni, Johannes A. Lercher, Donald G Truhlar, Laura Gagliardi, Christopher J. Cramer, Karena W. Chapman (2017). Bridging Zirconia Nodes within a Metal–Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires. , 139(30), DOI: https://doi.org/10.1021/jacs.7b04997.
Article10 days ago