The Dalton quantum chemistry program system

Autor: Trygve Helgaker, Kasper Hald, Sonja Coriani, Andrea Ligabue, Christof Hättig, Stefan Knecht, Jógvan Magnus Haugaard Olsen, Keld L. Bak, Paweł Sałek, Heike Fliegl, Marcin Ziółkowski, Andreas J. Thorvaldsen, Alf C. Hennum, Kurt V. Mikkelsen, Stephan P. A. Sauer, Brannislav Jansik, Alfredo Sánchez de Merás, Johanna Kauczor, Luca Frediani, Sheela Kirpekar, Jacob Kongsted, Asger Halkier, Arnfinn Hykkerud Steindal, Jeppe Olsen, Zilvinas Rinkevicius, Maria Francesca Iozzi, Vladimir V. Rybkin, Thomas Bondo Pedersen, Vebjørn Bakken, David P. Tew, Stine Høst, Juan Ignacio Melo, Ola B. Lutnæs, Patrick Ettenhuber, Hans Ågren, Celestino Angeli, Eirik Hjertenæs, Patrick Norman, Wim Klopper, Filip Pawłowski, Christian Neiss, Ove Christiansen, Kenneth Ruud, Thomas Enevoldsen, Linus Boman, Christian B. Nielsen, David J. D. Wilson, Kristian O. Sylvester-Hvid, Mark A. Watson, Kestutis Aidas, Pål Dahle, Martin J. Packer, Erik I. Tellgren, Torgeir A. Ruden, Hinne Hettema, Henrik Koch, Lara Ferrighi, Trond Saue, Radovan Bast, Thomas Kjærgaard, Erik K. Dalskov, Andrew M. Teale, Kristian Sneskov, Lea Thøgersen, Renzo Cimiraglia, Olav Vahtras, Claire C. M. Samson, Dan Jonsson, Andreas Krapp, Rika Kobayashi, Hans-Jørgen Aa. Jensen, Bernd Schimmelpfennig, Janus J. Eriksen, Rolf H. Myhre, Ida-Marie Høyvik, Kasper Kristensen, Peter R. Taylor, Ulf Ekström, Patricio Federico Provasi, Poul Jørgensen, Simen Reine, Hanne Heiberg, Anders Osted, Berta Fernández

Publikováno v: Wiley Interdisciplinary Reviews: Computational Molecular Science. 4:269-284

Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, confi ...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ed0292d7905a323a530145bc1195ce73
https://doi.org/10.1002/wcms.1172

Heterolytic activation of C?H bond in methane with (HN?CHCH?NH)M(CH3) (M = Pd+, Pt+, Rh+, Ir+, Rh, Ir): Comparative density functional study of activation mechanisms

Autor: Ole Swang, Hanne Heiberg, Odd Gropen

Publikováno v: International Journal of Quantum Chemistry. 92:391-399

Activation of methane by oxidative addition and σ-bond metathesis has been investigated for (N-N)M(CH3) (M = Pd+, Pt+, Rh+, Ir+, Rh, Ir; N-N = (HNCHCHNH) using different density functional approaches. The pathway of oxidative addition is in general

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7c4a953902b796d89f2703b27ddf6b21
https://doi.org/10.1002/qua.10525

C−H Activation at a Cationic Platinum (II) Center: A Quantum Chemical Investigation

Autor: Odd Gropen, Hanne Heiberg, Ole Swang, Olav B. Ryan

Publikováno v: The Journal of Physical Chemistry A. 103:10004-10008

The elementary steps of a recently reported methane activation reaction involving a platinum complex with a bidentate nitrogen ligand have been investigated using quantum chemical methods based on density functional theory. Our findings support a rea

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::89e3a9bba2c7551c9be1236ed1390b62
https://doi.org/10.1021/jp992484v