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

Bimetallic Cobalt/Rhenium Systems: Preferred Position of Rhenium Through an Interdisciplinary Approach

Autor: Edvard Bergene, Vebjørn Bakken, Ole Swang, Erling Rytter

Publikováno v: Catalysis Letters. 135:21-25

Some commercial type Fischer–Tropsch catalysts are based on rhenium-doped cobalt. In an attempt to elucidate the preferred position of rhenium in the cobalt matrix, we have carried out experimental Low Energy Ion Scattering investigations of oxidiz

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::13e49080985a801fb7ffdd5acf3e99a7
https://doi.org/10.1007/s10562-009-0089-6

Cyclization and rearrangement products from coupling reactions between terminal o-alkynylphenols or o-ethynyl(hydroxymethyl)benzene and 6-halopurines

Autor: Vebjørn Bakken, Tom Christian Berg, Dirk Petersen, Lise-Lotte Gundersen

Publikováno v: Tetrahedron. 62:6121-6131

Cyclization reactions on 6-[(2-hydroxyphenyl)ethynyl]purines, 6-[(2-hydroxymethylphenyl)ethynyl]purines and 6-[(2-hydroxyphenyl)propyn-1-yl]purines have been studied. 6-(2-Benzofuryl)purines are readily available via a one-pot Sonogashira coupling–

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::101d587850021d3d81a23c4433f66e30
https://doi.org/10.1016/j.tet.2006.03.112

Experimental and theoretical studies of gas phase NO3 and OH radical reactions with formaldehyde, acetaldehyde and their isotopomersElectronic supplementary information (ESI) available: program package FACSIMILE for simulation of the complex set of reactions and the kinetics of the reactor system. Kinetic data from the acetaldehyde studies, the spectral ranges and the compounds included in the subtraction procedures, and a full report of the statistical analyses. Calculated energies of the reactants, intermediate stationary points of the potential energy surface, and the products. Calculated vibrational wavenumbers of the reactants and transition states. See http://www.rsc.org/suppdata/cp/b2/b211234p

Autor: Vebjørn Bakken, Barbara D'Anna, Jon Are Beukes, Jerzy T. Jodkowski, Katarzyna Brudnik, Claus J. Nielsen

Publikováno v: Physical Chemistry Chemical Physics. 5:1790-1805

The vapour phase reactions of formaldehyde, formaldehyde-d2, 13C-formaldehyde, acetaldehyde, acetaldehyde-1-d1, acetaldehyde-2,2,2-d3, and acetaldehyde-d4 with NO3 and OH radicals were studied at 298 ± 2 K and 1013 ± 10 mbar using long-path FTIR de

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::5433528d44c9a4f19b617afa2dda9620
https://doi.org/10.1039/b211234p

The Oxidative Power of Protonated Hydrogen Peroxide

Autor: Åse Marit Leere Øiestad, Vebjørn Bakken, Einar Uggerud, Allan C. Petersen, John Vedde

Publikováno v: Angewandte Chemie. 113:1345-1349

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1f979fdb4af61d2205d0c9605ffef311
https://doi.org/10.1002/1521-3757(20010401)113:7<1345::aid-ange1345>3.0.co