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1

A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)

Giovanni Ghigo, Björn O. Roos, Per-Åke Malmqvist

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 308 KB

english, 2004

2

New relativistic ANO basis sets for actinide atoms

Björn O. Roos, Roland Lindh, Per-Åke Malmqvist, Valera Veryazov, Per-Olof Widmark

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 114 KB

english, 2005

3

The multi-state CASPT2 method

James Finley, Per-Åke Malmqvist, Björn O. Roos, Luis Serrano-Andrés

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 104 KB

english, 1998

4

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

Per-Olof Widmark, Per-Åke Malmqvist, Björn O. Roos

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1990

Language:

english

File:

PDF, 925 KB

english, 1990

5

MOLCAS: a program package for computational chemistry

Gunnar Karlström, Roland Lindh, Per-Åke Malmqvist, Björn O Roos, Ulf Ryde, Valera Veryazov, Per-Olof Widmark, Maurizio Cossi, Bernd Schimmelpfennig, Pavel Neogrady, Luis Seijo

Journal:

Computational Materials Science

Year:

2003

Language:

english

File:

PDF, 337 KB

english, 2003

6

New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF 3

Roos, Björn O., Lindh, Roland, Malmqvist, Per-Åke, Veryazov, Valera, Widmark, Per-Olof, Borin, Antonio Carlos

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 380 KB

english, 2008

7

New Relativistic ANO Basis Sets for Transition Metal Atoms

Roos, Björn O., Lindh, Roland, Malmqvist, Per-Åke, Veryazov, Valera, Widmark, Per-Olof

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 53 KB

english, 2005

8

Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set

Roos, Björn O., Lindh, Roland, Malmqvist, Per-Åke, Veryazov, Valera, Widmark, Per-Olof

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 102 KB

english, 2004

9

hTERT gene copy number is not associated with hTERT RNA expression or telomerase activity in colorectal cancer

Richard Palmqvist, Anju Zhang, Dawei Xu, Irina Golovleva, Karl-Fredrik Norrback, Astrid Gruber, Åke Öberg, Roger Stenling, Göran Roos

Journal:

International Journal of Cancer

Year:

2005

Language:

english

File:

PDF, 735 KB

english, 2005

10

MOLCAS 7: The Next Generation

Francesco Aquilante, Luca De Vico, Nicolas Ferré, Giovanni Ghigo, Per-åke Malmqvist, Pavel Neogrády, Thomas Bondo Pedersen, Michal Pitoňák, Markus Reiher, Björn O. Roos, Luis Serrano-Andrés, Miroslav

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 618 KB

english, 2010

11

The lowest states of the O3+ ion

Per-Åke Malquist, Hans Ågren, Björn O. Roos

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 439 KB

english, 1983

12

A non-linear approach to configuration interaction: The low-rank CI method (LR CI)

Jeppe Olsen, Per-åke Malmqvist, Björn O. Roos, Roland Lindh, Per-Olof Widmark

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 894 KB

english, 1987

13

The CASSCF state interaction method

Per-Åke Malmqvist, Björn O. Roos

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 604 KB

english, 1989

14

A theoretical study of the low-lying excited states of ozone

Piotr Borowski, Markus Fülscher, Per-Åke Malmqvist, Björn O. Roos

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 689 KB

english, 1995

15

An ab initio quantum chemical study of vertically excited singlet states of pyrimidine

Per-Åke Malmqvist, Björn O. Roos, Markus P. Fülscher, Alistair P. Rendell

Journal:

Chemical Physics

Year:

1992

Language:

english

File:

PDF, 839 KB

english, 1992

16

The restricted active space (RAS) state interaction approach with spin–orbit coupling

Per Åke Malmqvist, Björn O. Roos, Bernd Schimmelpfennig

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 153 KB

english, 2002

17

Differential expression of p63 isoforms in normal tissues and neoplastic cells

Karin Nylander, Borek Vojtesek, Rudolf Nenutil, Britta Lindgren, Göran Roos, Wang Zhanxiang, Björn Sjöström, Åke Dahlqvist, Philip J Coates

Journal:

The Journal of Pathology

Year:

2002

Language:

english

File:

PDF, 329 KB

english, 2002

18

How to select active space for multiconfigurational quantum chemistry?

Valera Veryazov, Per Åke Malmqvist, Björn O. Roos

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 197 KB

english, 2011

19

Anab initiostudy of the molecular structure and vibration-rotation spectrum of the triplet radical HCCN

Per -Åke Malmquist, Roland Lindh, Björn O. Roos, Stephen Ross

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1988

Language:

english

File:

PDF, 924 KB

english, 1988

20

A restricted active space (RAS) SCF study of the lifetime of theA3

Manuela Merchán, Per-Åke Malmqvist, Björn O. Roos

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1991

Language:

english

File:

PDF, 750 KB

english, 1991

21

Inclusion of dynamic σ-π polarization in π-electronab initiocalculations

Per-Åke Malmqvist, Björn O. Roos

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1992

Language:

english

File:

PDF, 629 KB

english, 1992

22

Correlation potentials for a multiconfigurational-based density functional theory with exact exchange

Sergey Gusarov, Per-Åke Malmqvist, Roland Lindh, Björn O. Roos

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2004

Language:

english

File:

PDF, 355 KB

english, 2004

23

The influence of austenite grain size and its distribution on chip deformation and tool life during machining of AISI 304L

Laizhu Jiang, Åke Roos, Ping Liu

Journal:

Metallurgical and Materials Transactions A

Year:

1997

Language:

english

File:

PDF, 3.17 MB

english, 1997

24

Clinical imatinib mesylate treatment induces early normalisation of aberrant neutrophil leukotriene C4 synthase expression and activity in chronic myeloid leukaemia

Cecilia Roos, Leif Stenke, Lotta Ohm, Susanne Widell, Maria Kumlin, Jan Åke Lindgren, Susanne Tornhamre

Journal:

British Journal of Haematology

Year:

2008

Language:

english

File:

PDF, 139 KB

english, 2008

25

Inverse relationship between myeloid maturation and leukotriene C4 synthase expression in normal and leukemic myelopoiesis—consistent overexpression of the enzyme in myeloid cells from patients with chronic myeloid leukemia

Susanne Tornhamre, Leif Stenke, Anna Granzelius, Mikael Sjölinder, Barbro Näsman-Glaser, Cecilia Roos, Susanne Widell, Jan Åke Lindgren

Journal:

Experimental Hematology

Year:

2003

Language:

english

File:

PDF, 222 KB

english, 2003

26

Reversal of myelofibrosis by hydroxyurea

Eva Löfvenberg, Anders Wahlin, Göran Roos, Åke Öst

Journal:

European Journal of Haematology

Year:

1990

Language:

english

File:

PDF, 518 KB

english, 1990

27

On the Mechanism of Elevated Prostaglandin E2 Production in 3T3 Fibroblasts Transformed by Polyoma Virus

Per ROOS, Jan Åke LINDGREN, Sven HAMMARSTRÖM

Journal:

Year:

1980

Language:

english

File:

PDF, 464 KB

english, 1980

28

Herniography in athletes with groin pain

Sam G.G. Smedberg, Albert E.A. Broome, Åke Gullmo, Harald Roos

Journal:

The American Journal of Surgery

Year:

1985

Language:

english

File:

PDF, 715 KB

english, 1985

29

Infrared Spectra and Quantum Chemical Calculations of the Uranium Carbide Molecules UC and CUC with Triple Bonds

Wang, Xuefeng, Andrews, Lester, Malmqvist, Per-Åke, Roos, Björn O., Gonçalves, António P., Pereira, Cláudia C. L., Marçalo, Joaquim, Godart, Claude, Villeroy, Benjamin

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 228 KB

english, 2010

30

Infrared Spectrum and Bonding in Uranium Methylidene Dihydride, CH 2 UH 2

Lyon, Jonathan T., Andrews, Lester, Malmqvist, Per-Åke, Roos, Björn O., Yang, Tianxiao, Bursten, Bruce E.

Journal:

Inorganic Chemistry

Year:

2007

Language:

english

File:

PDF, 280 KB

english, 2007

31

55 Cytogenetic analysis and DNA-measurements in malignant melanoma

Ingrid Nordenson, Göran Roos, Christer Lindholm, Per-Ake Hofer

Journal:

Cancer Genetics and Cytogenetics

Year:

1987

Language:

english

File:

PDF, 87 KB

english, 1987

32

A high prevalence of organ-specific autoimmunity in patients with bipolar disorder

Roos C. Padmos, Lynn Bekris, Esther M. Knijff, Henning Tiemeier, Ralph W. Kupka, Dan Cohen, Willem A. Nolen, Åke Lernmark, Hemmo A. Drexhage

Journal:

Biological Psychiatry

Year:

2004

Language:

english

File:

PDF, 130 KB

english, 2004

33

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of Co III (diiminato)(NPh)

Aquilante, Francesco, Malmqvist, Per-Åke, Pedersen, Thomas Bondo, Ghosh, Abhik, Roos, Björn Olof

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 374 KB

english, 2008

34

Tundra Ecology || The Effect of the Siberian Tundra on the Environment of the Shelf Seas and the Arctic Ocean

Leif G. Anderson, Kjell-Åke Carlsson , Per O. J. Hall, Elis Holm, Dan Josefsson, Kristina Olsson, Bertil R. R. Persson, Tomas Persson, Per Roos, Anders Tengberg and Margareta Wedborg

Journal:

AMBIO: A Journal of the Human Environment

Year:

1999

Language:

english

File:

PDF, 4.02 MB

english, 1999

35

Exploring the Actinide−Actinide Bond: Theoretical Studies of the Chemical Bond in Ac 2 , Th 2 , Pa 2 , and U 2

Roos, Björn O., Malmqvist, Per-Åke, Gagliardi, Laura

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 277 KB

english, 2006

36

Theoretical Study of the Lowest 1 B U States of trans -Stilbene

Gagliardi, Laura, Orlandi, Giorgio, Molina, Vicent, Malmqvist, Per-Åke, Roos, Björn

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 79 KB

english, 2002

37

On the Electronic Structure of the UO 2 Molecule

Gagliardi, Laura, Roos, Björn O., Malmqvist, Per-Åke, Dyke, John M.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 54 KB

english, 2001

38

Experimental and Theoretical Investigation of Simple Terminal Group 6 Arsenide As≡MF 3 Molecules

Wang, Xuefeng, Andrews, Lester, Knitter, Marta, Malmqvist, Per-Åke, Roos, Björn O.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.50 MB

english, 2009

39

On the low-lying singlet excited states of styrene: a theoretical contribution

Molina, Vicent, Merchán, Manuela, Roos, Björn O., Malmqvist, Per-Åke

Journal:

Physical Chemistry Chemical Physics

Year:

2000

Language:

english

File:

PDF, 148 KB

english, 2000

40

Compatibility and noncontextuality for sequential measurements

Gühne, Otfried, Kleinmann, Matthias, Cabello, Adán, Larsson, Jan-Åke, Kirchmair, Gerhard, Zähringer, Florian, Gerritsma, Rene, Roos, Christian F.

Journal:

Physical Review A

Year:

2010

Language:

english

File:

PDF, 367 KB

english, 2010

41

Complex p63 mRNA isoform expression patterns in squamous cell carcinoma of the head and neck

Thurfjell, Niklas, Coates, Philip, Uusitalo, Tony, Mahani, David, Dabelsteen, Erik, Dahlqvist, Åke, Sjöström, Björn, Roos, Göran, Nylander, Karin

Journal:

International Journal of Oncology

Year:

2004

Language:

english

File:

PDF, 2.40 MB

english, 2004

42

Telomere length in peripheral leukocytes is associated with immune cell tumor infiltration and prognosis in colorectal cancer patients

Svenson, Ulrika, Öberg, Åke, Stenling, Roger, Palmqvist, Richard, Roos, Göran

Journal:

Year:

2016

Language:

english

File:

PDF, 531 KB

english, 2016

43

SPIE Proceedings [SPIE OE/LASE '90, 14-19 Jan., Los Angeles, CA - Los Angeles, CA (Sunday 14 January 1990)] Time-Resolved Laser Spectroscopy in Biochemistry II - Ab initio quantum chemical calculations of excitation energies and transition moments for the nucleic acid base monomers

Fulscher, Markus P., Malmqvist, Per-Ake, Roos, Bjorn O., Lakowicz, Joseph R.

Year:

1990

Language:

english

File:

PDF, 320 KB

english, 1990

44

Multiconfigurational Quantum Chemistry || Front Matter

Roos, Björn O., Lindh, Roland, Malmqvist, Per Åke, Veryazov, Valera, Widmark, Per-Olof

Year:

2016

Language:

english

File:

PDF, 182 KB

english, 2016

45

Multiconfigurational Quantum Chemistry || Relativistic Effects

Roos, Björn O., Lindh, Roland, Malmqvist, Per Åke, Veryazov, Valera, Widmark, Per-Olof

Year:

2016

Language:

english

File:

PDF, 107 KB

english, 2016

46

Multiconfigurational Quantum Chemistry || The Multireference CI Method

Roos, Björn O., Lindh, Roland, Malmqvist, Per Åke, Veryazov, Valera, Widmark, Per-Olof

Year:

2016

Language:

english

File:

PDF, 81 KB

english, 2016

47

Multiconfigurational Quantum Chemistry || The RAS State-Interaction method

Roos, Björn O., Lindh, Roland, Malmqvist, Per Åke, Veryazov, Valera, Widmark, Per-Olof

Year:

2016

Language:

english

File:

PDF, 87 KB

english, 2016

48

Multiconfigurational Quantum Chemistry || Hartree-Fock Theory

Roos, Björn O., Lindh, Roland, Malmqvist, Per Åke, Veryazov, Valera, Widmark, Per-Olof

Year:

2016

Language:

english

File:

PDF, 157 KB

english, 2016

49

Multiconfigurational Quantum Chemistry || Electron correlation

Roos, Björn O., Lindh, Roland, Malmqvist, Per Åke, Veryazov, Valera, Widmark, Per-Olof

Year:

2016

Language:

english

File:

PDF, 452 KB

english, 2016

50

Multiconfigurational Quantum Chemistry || Multiconfigurational Reference Perturbation Theory

Roos, Björn O., Lindh, Roland, Malmqvist, Per Åke, Veryazov, Valera, Widmark, Per-Olof

Year:

2016

Language:

english

File:

PDF, 180 KB

english, 2016