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start [2020/05/28 10:06]
aspg
start [2020/11/19 15:20] (current)
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 ===== News ===== ===== News =====
  
-2020-04-10 New paper: Susi Lehtola, Lucas Visscher, Eberhard Engel: //Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets//, J. Chem. Phys. 152 (2020) 144105 [[ https://​doi.org/​10.1063/​5.0004046|(electronic version)]])+2020-11-18 New paper: Loïc Halbert, Marta Lopez Vidal, Avijit Shee, Sonia Coriani, André Severo Pereira Gomes // Relativistic EOM-CCSD for core-excited and core-ionized state energies based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian//​[[https://​arxiv.org/​abs/​2011.08549|(arXiv)]] 
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 +2020-11-02 New paper: ​ Diego Sorbelli, Paola Belanzoni, Trond Saue and Leonardo Belpassi ​ // Ground and excited electronic states of AuH<​sub>​2</​sub>​ via detachment energies on AuH<​sub>​2</​sub><​sup>​−</​sup>​ using state-of-the-art relativistic calculations//​[[https://​doi.org/​10.1039/​D0CP05204C|PCCP (2020) accepted ]] 
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 +2020-09-21 New paper: Bruno Senjean, Souloke Sen, Michal Repisky, Gerald Knizia and Lucas Visscher //​Generalization of intrinsic orbitals to Kramers-paired quaternion spinors, molecular fragments and valence virtual spinors// ​ [[https://​arxiv.org/​abs/​2009.08671|(arXiv)]] 
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 +2020-06-13 New paper: Elke Fasshauer: //Effect of spin–orbit coupling on decay widths of electronic decay processes//,​ J. Chem. Phys. 152, 224307 (2020) [[https://​doi.org/​10.1063/​5.0002243|(electronic version)]] 
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 +2020-06-03: The 23rd DIRAC meeting has started. 
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 +{{:​dm_2020_1.png?​direct&​200|}}{{:​dn_2020_2.png?​direct&​200|}} 
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 +2020-04-10 New paper: Susi Lehtola, Lucas Visscher, Eberhard Engel: //Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets//, J. Chem. Phys. 152 (2020) 144105 [[ https://​doi.org/​10.1063/​5.0004046|(electronic version)]]
  
  
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 2020-03-11 New paper : Loic Halbert, Malgorzata Olejniczak, Valerie Vallet and Andre Severo Pereira Gomes : // 2020-03-11 New paper : Loic Halbert, Malgorzata Olejniczak, Valerie Vallet and Andre Severo Pereira Gomes : //
 Investigating solvent effects on the magnetic properties of molybdate ions (MoO<​sub>​4</​sub><​sup>​2−</​sup>​) with relativistic embedding//,​ International Journal of Quantum Chemistry (2020) e26207 [[https://​doi.org/​10.1002/​qua.26207|(electronic version)]] [[https://​arxiv.org/​abs/​1912.06192|(arXiv)]] Investigating solvent effects on the magnetic properties of molybdate ions (MoO<​sub>​4</​sub><​sup>​2−</​sup>​) with relativistic embedding//,​ International Journal of Quantum Chemistry (2020) e26207 [[https://​doi.org/​10.1002/​qua.26207|(electronic version)]] [[https://​arxiv.org/​abs/​1912.06192|(arXiv)]]
 +{{ :​news:​qua.v120.21.cover.jpg?​nolink&​200 |}}
  
 2020-03-06 New paper : Malgorzata Olejniczak, Andre Severo Pereira Gomes and Julien Tierny : // 2020-03-06 New paper : Malgorzata Olejniczak, Andre Severo Pereira Gomes and Julien Tierny : //
 A Topological Data Analysis perspective on noncovalent interactions in relativistic calculations//,​ International Journal of Quantum Chemistry 120 (2020) e26133 [[https://​doi.org/​10.1002/​qua.26133|(electronic version)]] [[https://​arxiv.org/​abs/​1908.00911|(arXiv)]] A Topological Data Analysis perspective on noncovalent interactions in relativistic calculations//,​ International Journal of Quantum Chemistry 120 (2020) e26133 [[https://​doi.org/​10.1002/​qua.26133|(electronic version)]] [[https://​arxiv.org/​abs/​1908.00911|(arXiv)]]
 {{ :​news:​qua.v120.8.cover.jpg?​nolink&​200 |}} {{ :​news:​qua.v120.8.cover.jpg?​nolink&​200 |}}
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 2020-02-14 New paper: Trond Saue //et al.// : //The DIRAC code for relativistic molecular calculations 2020-02-14 New paper: Trond Saue //et al.// : //The DIRAC code for relativistic molecular calculations
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