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The Dalton quantum ...
The Dalton quantum chemistry program system
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- Aidas, Kestutis (author)
- Vilnius University, Lithuania
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- Angeli, Celestino (author)
- University of Ferrara, Italy
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- Bak, Keld L. (author)
- University of Aarhus, Denmark
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- Bakken, Vebjorn (author)
- University of Oslo, Norway
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- Bast, Radovan (author)
- KTH,Teoretisk kemi och biologi,KTH Royal Institute Technology, Sweden
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- Boman, Linus (author)
- EMGS ASA, Norway
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- Christiansen, Ove (author)
- University of Aarhus, Denmark
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- Cimiraglia, Renzo (author)
- University of Ferrara, Italy
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- Coriani, Sonia (author)
- University of Trieste, Italy
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- Dahle, Pal (author)
- Norwegian Comp Centre, Norway
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- Dalskov, Erik K. (author)
- Systematic, Denmark,University of Aarhus, Denmark
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- Ekstrom, Ulf (author)
- University of Oslo, Norway
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- Enevoldsen, Thomas (author)
- University of So Denmark, Denmark
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- Eriksen, Janus J. (author)
- University of Aarhus, Denmark
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- Ettenhuber, Patrick (author)
- University of Aarhus, Denmark
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- Fernandez, Berta (author)
- University of Santiago de Compostela, Spain University of Santiago de Compostela, Spain
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- Ferrighi, Lara (author)
- UiT Arctic University of Norway, Norway
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- Fliegl, Heike (author)
- University of Oslo, Norway
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- Frediani, Luca (author)
- UiT Arctic University of Norway, Norway
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- Hald, Kasper (author)
- Danske Bank, Denmark
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- Halkier, Asger (author)
- CSC Scandihealth, Denmark
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- Hattig, Christof (author)
- Ruhr University of Bochum, Germany
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- Heiberg, Hanne (author)
- Norwegian Meteorol Institute, Norway,Norwegian University of Science and Technology, Norway,University of Aarhus, Denmark University of So Denmark, Denmark,UiT Arctic University of Norway, Norway
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- Helgaker, Trygve (author)
- University of Oslo, Norway
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- Hennum, Alf Christian (author)
- Norwegian Def Research Estab, Norway
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- Hettema, Hinne (author)
- University of Auckland, New Zealand
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- Hjertenaes, Eirik (author)
- Norwegian University of Science and Technology, Norway
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- Host, Stinne (author)
- University of Aarhus, Denmark
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- Hoyvik, Ida-Marie (author)
- University of Aarhus, Denmark
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- Iozzi, Maria Francesca (author)
- University of Oslo, Norway
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- Jansik, Branislav (author)
- Technical University of Ostrava, Czech Republic
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- Jensen, Hans Jorgen Aa. (author)
- University of So Denmark, Denmark
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- Jonsson, Dan (author)
- UiT Arctic University of Norway, Norway,La Trobe University, Australia La Trobe University, Australia
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- Jorgensen, Poul (author)
- University of Aarhus, Denmark
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- Kauczor, Joanna (author)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
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- Kirpekar, Sheela (author)
- KVUC, Denmark
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- Kjrgaard, Thomas (author)
- University of Aarhus, Denmark
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- Klopper, Wim (author)
- Karlsruhe Institute Technology, Germany
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- Knecht, Stefan (author)
- Swiss Federal Institute Technology, Switzerland
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- Kobayashi, Rika (author)
- Australian National University, Australia
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- Koch, Henrik (author)
- Norwegian University of Science and Technology, Norway
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- Kongsted, Jacob (author)
- University of So Denmark, Denmark
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- Krapp, Andreas (author)
- Jotun AS, Norway
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Kristensen, Kasper (author)
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- Ligabue, Andrea (author)
- University of Modena and Reggio Emilia, Italy
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- Lutnaes, Ola B. (author)
- Cisco Syst, Norway
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- Melo, Juan I. (author)
- University of Buenos Aires, Argentina University of Buenos Aires, Argentina
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- Mikkelsen, Kurt V. (author)
- University of Copenhagen, Denmark
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Myhre, Rolf H. (author)
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- Neiss, Christian (author)
- University of Erlangen Nurnberg, Germany
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- Nielsen, Christian B. (author)
- Sun Chemistry, Denmark
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- Norman, Patrick (author)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
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- Olsen, Jeppe (author)
- University of Aarhus, Denmark University of So Denmark, Denmark
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Olsen, Jogvan Magnus H. (author)
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- Osted, Anders (author)
- Koge Gymnasium, Denmark
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- Packer, Martin J. (author)
- University of So Denmark, Denmark
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- Pawlowski, Filip (author)
- Kazimierz Wielki University, Poland
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- Pedersen, Thomas B. (author)
- University of Oslo, Norway
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- Provasi, Patricio F. (author)
- Northeastern University, Argentina IMIT CONICET, Argentina
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- Reine, Simen (author)
- University of Oslo, Norway
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- Rinkevicius, Zilvinas (author)
- KTH,Teoretisk kemi och biologi,SeRC - Swedish e-Science Research Centre,KTH Royal Institute Technology, Sweden KTH Royal Institute Technology, Sweden
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- Ruden, Torgeir A. (author)
- Kjeller Software Commun, Norway
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- Ruud, Kenneth (author)
- UiT Arctic University of Norway, Norway
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- Rybkin, Vladimir V. (author)
- Karlsruhe Institute Technology, Germany
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- Salek, Pawel (author)
- PSS9 Dev, Poland,University of Copenhagen, Denmark
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- Samson, Claire C. M. (author)
- Karlsruhe Institute Technology, Germany
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- de Meras, Alfredo Sanchez (author)
- University of Valencia, Spain
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- Saue, Trond (author)
- University of Toulouse 3, France
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Sauer, Stephan P. A. (author)
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- Schimmelpfennig, Bernd (author)
- Karlsruhe Institute Technology, Germany
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- Sneskov, Kristian (author)
- Danske Bank, Denmark
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Steindal, Arnfinn H. (author)
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- Sylvester-Hvid, Kristian O. (author)
- Danish Technology Institute Nano and Microtechnol Prod, Denmark
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- Taylor, Peter R. (author)
- University of Melbourne, Australia University of Melbourne, Australia
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- Teale, Andrew M. (author)
- University of Nottingham, England
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- Tellgren, Erik I. (author)
- University of Oslo, Norway
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- Tew, David P. (author)
- University of Bristol, England
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- Thorvaldsen, Andreas J. (author)
- University of Aarhus, Denmark
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- Thogersen, Lea (author)
- CLC bio, Denmark
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- Vahtras, Olav (author)
- KTH,Teoretisk kemi och biologi,KTH Royal Institute Technology, Sweden
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- Watson, Mark A. (author)
- Princeton University, NJ 08544 USA
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Wilson, David J. D. (author)
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- Ziolkowski, Marcin (author)
- Clemson University, SC USA
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- Ågren, Hans (author)
- KTH,Teoretisk kemi och biologi,KTH Royal Institute Technology, Sweden
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(creator_code:org_t)
- 2013-09-23
- 2014
- English.
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In: WIREs Computational Molecular Science. - : Wiley. - 1759-0876 .- 1759-0884. ; 4:3, s. 269-284
- Related links:
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https://onlinelibrar...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Subject headings
Close
- 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, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from for a number of UNIX platforms.
Subject headings
- NATURVETENSKAP -- Data- och informationsvetenskap -- Bioinformatik (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences -- Bioinformatics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- Self-Consistent-Field
- Density-Functional Theory
- Coupled-Cluster Singles
- Polarizable Continuum Model
- Response Theory Calculations
- London Atomic Orbitals
- Ab-Initio Calculations
- Frequency-Dependent Polarizabilities
- Plesset Perturbation-Theory
- Natural Circular-Dichroism
- TECHNOLOGY
Publication and Content Type
- ref (subject category)
- art (subject category)
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To the university's database
- By the author/editor
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Aidas, Kestutis
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Angeli, Celestin ...
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Bak, Keld L.
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Bakken, Vebjorn
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Bast, Radovan
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Boman, Linus
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show more...
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Christiansen, Ov ...
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Cimiraglia, Renz ...
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Coriani, Sonia
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Dahle, Pal
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Dalskov, Erik K.
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Ekstrom, Ulf
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Enevoldsen, Thom ...
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Eriksen, Janus J ...
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Ettenhuber, Patr ...
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Fernandez, Berta
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Ferrighi, Lara
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Fliegl, Heike
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Frediani, Luca
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Hald, Kasper
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Halkier, Asger
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Hattig, Christof
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Heiberg, Hanne
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Helgaker, Trygve
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Hennum, Alf Chri ...
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Hettema, Hinne
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Hjertenaes, Eiri ...
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Host, Stinne
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Hoyvik, Ida-Mari ...
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Iozzi, Maria Fra ...
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Jansik, Branisla ...
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Jensen, Hans Jor ...
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Jonsson, Dan
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Jorgensen, Poul
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Kauczor, Joanna
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Kirpekar, Sheela
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Kjrgaard, Thomas
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Klopper, Wim
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Knecht, Stefan
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Kobayashi, Rika
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Koch, Henrik
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Kongsted, Jacob
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Krapp, Andreas
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Kristensen, Kasp ...
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Ligabue, Andrea
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Lutnaes, Ola B.
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Melo, Juan I.
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Mikkelsen, Kurt ...
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Myhre, Rolf H.
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Neiss, Christian
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Nielsen, Christi ...
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Norman, Patrick
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Olsen, Jeppe
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Olsen, Jogvan Ma ...
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Osted, Anders
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Packer, Martin J ...
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Pawlowski, Filip
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Pedersen, Thomas ...
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Provasi, Patrici ...
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Reine, Simen
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Rinkevicius, Zil ...
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Ruden, Torgeir A ...
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Ruud, Kenneth
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Rybkin, Vladimir ...
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Salek, Pawel
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Samson, Claire C ...
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de Meras, Alfred ...
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Saue, Trond
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Sauer, Stephan P ...
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Schimmelpfennig, ...
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Sneskov, Kristia ...
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Steindal, Arnfin ...
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Sylvester-Hvid, ...
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Taylor, Peter R.
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Teale, Andrew M.
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Tellgren, Erik I ...
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Tew, David P.
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Thorvaldsen, And ...
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Thogersen, Lea
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Vahtras, Olav
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Watson, Mark A.
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Wilson, David J. ...
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Ziolkowski, Marc ...
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Ågren, Hans
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- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Computer and Inf ...
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and Bioinformatics
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
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and Theoretical Chem ...
- Articles in the publication
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WIREs Computatio ...
- By the university
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Royal Institute of Technology
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Linköping University