Loading publications…
The last 5 uploaded publications
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
Dimitrios G. Liakos, Manuel Sparta, Manoj K. Kesharwani, Jan M. L. Martin, Frank Neese (2015). Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory. Journal of Chemical Theory and Computation, 11(4), pp. 1525-1539, DOI: 10.1021/ct501129s.
Article174 days agoDecomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework
Wolfgang Schneider, Giovanni Bistoni, Manuel Sparta, Masaaki Saitow, Christoph Riplinger, Alexander A. Auer, Frank Neese (2016). Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework. Journal of Chemical Theory and Computation, 12(10), pp. 4778-4792, DOI: 10.1021/acs.jctc.6b00523.
Article174 days agoChemical applications carried out by local pair natural orbital based coupled-cluster methods
Manuel Sparta, Frank Neese (2014). Chemical applications carried out by local pair natural orbital based coupled-cluster methods. Chemical Society Reviews, 43(14), pp. 5032-5041, DOI: 10.1039/c4cs00050a.
Article169 days agoMechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster Study
Manuel Sparta, Christoph Riplinger, Frank Neese (2014). Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster Study. Journal of Chemical Theory and Computation, 10(3), pp. 1099-1108, DOI: 10.1021/ct400917j.
Article169 days agoToward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory
Giovanni Bistoni, Iakov Polyak, Manuel Sparta, Walter Thiel, Frank Neese (2018). Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory. Journal of Chemical Theory and Computation, 14(7), pp. 3524-3531, DOI: 10.1021/acs.jctc.8b00348.
Article169 days ago