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Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory
Dipayan Datta, Simone Koßmann, Frank Neese (2016). Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory. The Journal of Chemical Physics, 145(11), DOI: 10.1063/1.4962369.
Article169 days agoCommunication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure
Marcel Nooijen, Ondřej Demel, Dipayan Datta, Liguo Kong, K. R. Shamasundar, Victor F. Lotrich, Lee Huntington, Frank Neese (2014). Communication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure. The Journal of Chemical Physics, 140(8), DOI: 10.1063/1.4866795.
Article169 days ago<sup>57</sup>Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory
Dipayan Datta, Masaaki Saitow, Barbara Sandhöfer, Frank Neese (2020). <sup>57</sup>Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory. The Journal of Chemical Physics, 153(20), DOI: 10.1063/5.0022215.
Article169 days ago<sup>57</sup>Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory
Dipayan Datta, Masaaki Saitow, Barbara Sandhöfer, Frank Neese (2020). <sup>57</sup>Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory. The Journal of Chemical Physics, 153(20), DOI: 10.1063/5.0022215.
Article145 days ago