List of works - Björn Roos

2MOLCAS as a development platform for quantum chemistry software

scientific article published in 2004

A CAS SCF CI study of the hydrogen migration potential in protonated acetylene, C2H3+

scientific article published in 1987

A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]:trans-Bent versus Linear Geometry

scientific article (publication date: 2 June 2006)

A combined theoretical and experimental study of simple terminal group 6 nitride and phosphide N[triple bond]MX3 and P[triple bond]MX3 molecules

scientific article

A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

article by Björn O. Roos et al published May 1980 in Chemical Physics

A non-linear approach to configuration interaction

scientific article published in January 1987

A theoretical study of singlet low-energy excited states of the benzene dimer

A theoretical study of the binding and electronic spectrum of the Mo2 molecule

A theoretical study of the electronic spectrum of biphenyl

A theoretical study of the electronic spectrum of bithiophene

A theoretical study of the electronic spectrum of naphthalene

A theoretical study of the electronic spectrum of terthiophene

A theoretical study of the excited states of CrH: potential energies, transition moments, and lifetimes.

scientific article published in November 2004

A theoretical study of the nitrogen clusters formed from the ions N3−, N5+, and N5−

article published in 2001

A theoretical study of the structure of tricarbonatodioxouranate

A very short uranium–uranium bond: The predicted metastable U22+

scientific article published on 13 May 2005

Ab initio characterization of C5

scientific article published on 01 October 2007

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

scientific article published in July 2008

Agostic interaction in the methylidene metal dihydride complexes H2MCH2 (M=Y, Zr, Nb, Mo, Ru, Th, or U).

scientific article

An Accurate Quartic Force Field and Fundamental Frequencies for the Ozonide Anion: A Rare Positive Anharmonicity for the Antisymmetric Stretch

Analysing the chromium–chromium multiple bonds using multiconfigurational quantum chemistry

scholarly article by Marcin Brynda et al published March 2009 in Chemical Physics Letters

As[triple bond]UF3 molecule with a weak triple bond to uranium

scientific article

Basis set representation of the electron density at an atomic nucleus

Bond Length and Bond Order in One of the Shortest Cr−Cr Bonds

scientific article published on 01 December 2008

Bonding trends in molecular compounds of lanthanides: the double-bonded carbene cations LnCH(2) (+) (Ln=Sc, Y, La-Lu)

scientific article published on 01 January 2010

Calculations and matrix infrared spectra of terminal borylene complexes FB=MF2.

scientific article

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

article by Francesco Aquilante et al published May 2008 in Journal of Chemical Theory and Computation

Coordination of the neptunyl ion with carbonate ions and water: a theoretical study

scientific article published in March 2002

Covalent vs electrostatic interactions in rare earth systems: a comparative study of U(III), U(IV), and U(V) and Nd(III) bonding properties by DFT and CAS-PT2 approaches

scientific article published on 01 December 2009

Crystal Structures and Nitrosation Reactions of Triamminetriazido Complexes of Chromium(III)

Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?

Experimental and theoretical investigation of simple terminal group 6 arsenide As[triple bond]MF3 molecules

scientific article

Exploring the Actinide−Actinide Bond: Theoretical Studies of the Chemical Bond in Ac2, Th2, Pa2, and U2

scientific article published on 01 December 2006

Ground state and electronic spectrum of Cu(II) and Cu(III) complexes of N,N'-1,2-phenylenebis-2-mercaptoacetamide

scientific article published in May 2005

Ground state free base porphin: C2v or D2h symmetry? A theoretical contribution

How accurate is the CASPT2 method?

scientific article published on 19 May 2006

Hypomycetin - an Antifungal, Tetracyclic Metabolite from Hypomyces aurantius: Production, Structure and Biosynthesis. ⬇️

scientific article published on 20 June 2008

Infrared spectra and quantum chemical calculations of the uranium carbide molecules UC and CUC with triple bonds

scientific article

Infrared spectrum and bonding in uranium methylidene dihydride, CH2=UH2.

scientific article

Kinetic Investigations of the Cleavage of the Oxo Bridge in the mu-Oxobis[oxo{tris(2-pyridylmethyl)amine}vanadium(IV)] Ion

Low-rank configuration interaction with orbital optimization - the LR SCF approach

scientific article published in July 1988

MOLCAS 7: the next generation

scientific article

MOLCAS: a program package for computational chemistry

scholarly article by Gunnar Karlström et al published October 2003 in Computational Materials Science

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

scientific article published in April 2004

Mapping the d−d Excited-State Manifolds of Transition Metal β-Diiminato−Imido Complexes. Comparison of Density Functional Theory and CASPT2 Energetics†

scientific article published on 01 December 2008

Matrix infrared spectra and electronic structure calculations of the first actinide borylene: FB=ThF(2).

scientific article

Models for Photosynthesis: EPR Studies of Cyclohexylene-Linked Porphyrin Quinones

scholarly article by Gordon Elger et al published 1997 in Acta Chemica Scandinavica

Multiconfigurational quantum chemical methods for molecular systems containing actinides

scientific article published on 18 January 2007

New Relativistic ANO Basis Sets for Transition Metal Atoms

scientific article published in July 2005

New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3

scientific article published on 13 November 2008

New relativistic ANO basis sets for actinide atoms

scientific article published in June 2005

Not Innocent: Verdict from Ab Initio Multiconfigurational Second-Order Perturbation Theory on the Electronic Structure of Chloroiron Corrole

scientific article published on 24 October 2008

O2-binding to heme: electronic structure and spectrum of oxyheme, studied by multiconfigurational methods

scientific article published on 01 January 2005

On the Electronic Structure of the UO2Molecule

On the analysis of the Cr-Cr multiple bond in several classes of dichromium compounds

scientific article published in June 2010

On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt ⬇️

scientific article published on 01 January 2003

On the role of strain in blue copper proteins

scientific article published in October 2000

Performance of density functionals for first row transition metal systems

scientific article published on 01 January 2007

Primary Free Radical Formation in Randomly Oriented DNA: EPR Spectroscopy at 245 GHz

Quantum chemical calculations of the reorganization energy of blue-copper proteins

scientific article

Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond

scientific article

Quantum chemistry predicts multiply bonded diuranium compounds to be stable

scientific article published on 01 January 2006

Reaching the maximum multiplicity of the covalent chemical bond

scientific article

Simple N[triple bond]UF3 and P[triple bond]UF3 molecules with triple bonds to uranium

scientific article

Synthesis of Rotaxanes with Functional Groups

Systematic truncation of the virtual space in multiconfigurational perturbation theory

scientific article published on 01 July 2009

The Direct Configuration Interaction Method from Molecular Integrals

The Electronic Spectrum of Re2Cl82-: A Theoretical Study

scientific article published on 01 March 2003

The Electronic Spectrum of the UO2Molecule

scientific article published on 01 January 2005

The complete active space SCF method in a fock-matrix-based super-CI formulation

article by Björn O. Roos published 19 June 2009 in International Journal of Quantum Chemistry

The coordination of uranyl in water: a combined quantum chemical and molecular simulation study

scientific article

The cupric geometry of blue copper proteins is not strained.

scientific article published in August 1996

The electronic spectrum of AuO: a combined theoretical and experimental study

scientific article published in November 2006

The ground state and electronic spectrum of CUO: a mystery ⬇️

scientific article published on 01 January 2003

The ozone ring closure as a test for multi-state multi-configurational second order perturbation theory (MS-CASPT2)

The ozonide anion: A theoretical study

Theoretical Study of the Lowest1BUStates oftrans-Stilbene

Theoretical determination of the electronic spectrum of free base porphin

Theoretical study of PbO and the PbO anion

scientific article published in June 2005

Total Synthesis of C31-Methyl Ketone Apocarotenoids 2: The First Total Synthesis of (3R)-Triophaxanthin

article by Jarle André Haugan et al published 1997 in Acta Chemica Scandinavica

List of works by Björn Roos

2MOLCAS as a development platform for quantum chemistry software

A CAS SCF CI study of the hydrogen migration potential in protonated acetylene, C2H3+

A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]:trans-Bent versus Linear Geometry

A combined theoretical and experimental study of simple terminal group 6 nitride and phosphide N[triple bond]MX3 and P[triple bond]MX3 molecules

A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

A non-linear approach to configuration interaction

A theoretical study of singlet low-energy excited states of the benzene dimer

A theoretical study of the binding and electronic spectrum of the Mo2 molecule

A theoretical study of the electronic spectrum of biphenyl

A theoretical study of the electronic spectrum of bithiophene

A theoretical study of the electronic spectrum of naphthalene

A theoretical study of the electronic spectrum of terthiophene

A theoretical study of the excited states of CrH: potential energies, transition moments, and lifetimes.

A theoretical study of the nitrogen clusters formed from the ions N3−, N5+, and N5−

A theoretical study of the structure of tricarbonatodioxouranate

A very short uranium–uranium bond: The predicted metastable U22+

Ab initio characterization of C5

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

Agostic interaction in the methylidene metal dihydride complexes H2MCH2 (M=Y, Zr, Nb, Mo, Ru, Th, or U).

An Accurate Quartic Force Field and Fundamental Frequencies for the Ozonide Anion: A Rare Positive Anharmonicity for the Antisymmetric Stretch

Analysing the chromium–chromium multiple bonds using multiconfigurational quantum chemistry

As[triple bond]UF3 molecule with a weak triple bond to uranium

Basis set representation of the electron density at an atomic nucleus

Bond Length and Bond Order in One of the Shortest Cr−Cr Bonds

Bonding trends in molecular compounds of lanthanides: the double-bonded carbene cations LnCH(2) (+) (Ln=Sc, Y, La-Lu)

Calculations and matrix infrared spectra of terminal borylene complexes FB=MF2.

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

Coordination of the neptunyl ion with carbonate ions and water: a theoretical study

Covalent vs electrostatic interactions in rare earth systems: a comparative study of U(III), U(IV), and U(V) and Nd(III) bonding properties by DFT and CAS-PT2 approaches

Crystal Structures and Nitrosation Reactions of Triamminetriazido Complexes of Chromium(III)

Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?

Experimental and theoretical investigation of simple terminal group 6 arsenide As[triple bond]MF3 molecules

Exploring the Actinide−Actinide Bond: Theoretical Studies of the Chemical Bond in Ac2, Th2, Pa2, and U2

Ground state and electronic spectrum of Cu(II) and Cu(III) complexes of N,N'-1,2-phenylenebis-2-mercaptoacetamide

Ground state free base porphin: C2v or D2h symmetry? A theoretical contribution

How accurate is the CASPT2 method?

Hypomycetin - an Antifungal, Tetracyclic Metabolite from Hypomyces aurantius: Production, Structure and Biosynthesis. ⬇️

Infrared spectra and quantum chemical calculations of the uranium carbide molecules UC and CUC with triple bonds

Infrared spectrum and bonding in uranium methylidene dihydride, CH2=UH2.

Kinetic Investigations of the Cleavage of the Oxo Bridge in the mu-Oxobis[oxo{tris(2-pyridylmethyl)amine}vanadium(IV)] Ion

Low-rank configuration interaction with orbital optimization - the LR SCF approach

MOLCAS 7: the next generation

MOLCAS: a program package for computational chemistry

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

Mapping the d−d Excited-State Manifolds of Transition Metal β-Diiminato−Imido Complexes. Comparison of Density Functional Theory and CASPT2 Energetics†

Matrix infrared spectra and electronic structure calculations of the first actinide borylene: FB=ThF(2).

Models for Photosynthesis: EPR Studies of Cyclohexylene-Linked Porphyrin Quinones

Multiconfigurational quantum chemical methods for molecular systems containing actinides

New Relativistic ANO Basis Sets for Transition Metal Atoms

New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3

New relativistic ANO basis sets for actinide atoms

Not Innocent: Verdict from Ab Initio Multiconfigurational Second-Order Perturbation Theory on the Electronic Structure of Chloroiron Corrole

O2-binding to heme: electronic structure and spectrum of oxyheme, studied by multiconfigurational methods

On the Electronic Structure of the UO2Molecule

On the analysis of the Cr-Cr multiple bond in several classes of dichromium compounds

On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt ⬇️

On the role of strain in blue copper proteins

Performance of density functionals for first row transition metal systems

Primary Free Radical Formation in Randomly Oriented DNA: EPR Spectroscopy at 245 GHz

Quantum chemical calculations of the reorganization energy of blue-copper proteins

Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond

Quantum chemistry predicts multiply bonded diuranium compounds to be stable

Reaching the maximum multiplicity of the covalent chemical bond

Simple N[triple bond]UF3 and P[triple bond]UF3 molecules with triple bonds to uranium

Synthesis of Rotaxanes with Functional Groups

Systematic truncation of the virtual space in multiconfigurational perturbation theory

The Direct Configuration Interaction Method from Molecular Integrals

The Electronic Spectrum of Re2Cl82-: A Theoretical Study

The Electronic Spectrum of the UO2Molecule

The complete active space SCF method in a fock-matrix-based super-CI formulation

The coordination of uranyl in water: a combined quantum chemical and molecular simulation study

The cupric geometry of blue copper proteins is not strained.

The electronic spectrum of AuO: a combined theoretical and experimental study

The ground state and electronic spectrum of CUO: a mystery ⬇️

The ozone ring closure as a test for multi-state multi-configurational second order perturbation theory (MS-CASPT2)

The ozonide anion: A theoretical study

Theoretical Study of the Lowest1BUStates oftrans-Stilbene

Theoretical determination of the electronic spectrum of free base porphin

Theoretical study of PbO and the PbO anion