Björn Roos (Former)
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- 2016
-
Mark
Multiconfigurational Quantum Chemistry
2016)(
- Book/Report › Book
- 2011
-
Mark
How to Select Active Space for Multiconfigurational Quantum Chemistry?
(
- Contribution to journal › Article
- 2010
-
Mark
Calculations and Matrix Infrared Spectra of Terminal Borylene Complexes FB=MF2
(
- Contribution to journal › Article
-
Mark
Infrared Spectra and Quantum Chemical Calculations of the Uranium Carbide Molecules UC and CUC with Triple Bonds.
(
- Contribution to journal › Article
-
Mark
Software News and Update MOLCAS 7: The Next Generation
(
- Contribution to journal › Scientific review
-
Mark
Electronic structure and chemical bonding in W-2 molecule
(
- Contribution to journal › Article
-
Mark
Matrix infrared spectra and electronic structure calculations of the first actinide borylene: FB=ThF2
(
- Contribution to journal › Article
-
Mark
Basis set representation of the electron density at an atomic nucleus
(
- Contribution to journal › Article
-
Mark
CrRb: A molecule with large magnetic and electric dipole moments
(
- Contribution to journal › Article
-
Mark
Bonding Trends in Molecular Compounds of Lanthanides: The Double-Bonded Carbene Cations LnCH(2) (+) (Ln=Sc, Y, La-Lu).
(
- Contribution to journal › Article
-
Mark
On the Analysis of the Cr-Cr Multiple Bond in Several Classes of Dichromium Compounds
(
- Contribution to journal › Article
- 2009
-
Mark
Analysing the chromium-chromium multiple bonds using multiconfigurational quantum chemistry
(
- Contribution to journal › Article
-
Mark
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 (dagger).
2009) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 113(52). p.14760-14765(
- Contribution to journal › Article
-
Mark
As UF3 Molecule with a Weak Triple Bond to Uranium
(
- Contribution to journal › Article
-
Mark
Systematic truncation of the virtual space in multiconfigurational perturbation theory
(
- Contribution to journal › Article
-
Mark
Experimental and Theoretical Investigation of Simple Terminal Group 6 Arsenide As MF3 Molecules
2009) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 113(21). p.6064-6069(
- Contribution to journal › Article
-
Mark
Electronic structure and chemical bonding in the ground states of Tc-2 and Re-2
(
- Contribution to journal › Article
-
Mark
The Charge Capacitance of the Chemical Bond: Application to Bonds Containing Metals
(
- Contribution to journal › Article
- 2008
-
Mark
The ozone ring closure as a test for multi-state multi-configurational second order perturbation theory (MS-CASPT2)
(
- Contribution to journal › Article
-
Mark
Mapping the d-d Excited-State Manifolds of Transition Metal beta-Diiminato-Imido Complexes. Comparison of Density Functional Theory and CASPT2 Energetics
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(50). p.12792-12798(
- Contribution to journal › Article
-
Mark
Bond Length and Bond Order in One of the Shortest Cr-Cr Bonds
(
- Contribution to journal › Article
-
Mark
Accurate ab initio density fitting for multiconfigurational self-consistent field methods.
(
- Contribution to journal › Article
-
Mark
New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(45). p.11431-11435(
- Contribution to journal › Article
-
Mark
Not Innocent: Verdict from Ab Initio Multiconfigurational Second-Order Perturbation Theory on the Electronic Structure of Chloroiron Corrole
(
- Contribution to journal › Article
-
Mark
A theoretical study of the binding and electronic spectrum of the Mo-2 molecule
(
- Contribution to journal › Article
-
Mark
A combined theoretical and experimental study of simple terminal group 6 nitride and phosphide N MX3 and P MX3 molecules
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(35). p.8030-8037(
- Contribution to journal › Article
-
Mark
Cholesky decomposition-based multiconfiguration second-order perturbation theory (CD-CASPT2): Application to the spin-state energetics of Co-III(diiminato)(NPh)
(
- Contribution to journal › Article
- 2007
-
Mark
Multiconfigurational quantum chemical methods for molecular systems containing actinides
(
- Contribution to journal › Scientific review
-
Mark
Infrared spectrum and bonding in uranium methylidene dihydride, CH2=UH2
(
- Contribution to journal › Article
-
Mark
Ab initio characterization of C-5
(
- Contribution to journal › Article
-
Mark
Agostic interaction in the methylidene metal dihydride complexes H2MCH2 (M = Y, Zr, Nb, Mo, Ru, Th, or U)
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(28). p.6420-6424(
- Contribution to journal › Article
-
Mark
Reaching the maximum multiplicity of the covalent chemical bond
(
- Contribution to journal › Article
-
Mark
The 5f(3) manifold of the free-ion U3+ : Ab initio calculations
(
- Contribution to journal › Article
-
Mark
Performance of density functionals for first row transition metal systems
(
- Contribution to journal › Article
- 2006
-
Mark
A theoretical study of the spin-forbidden reaction Fe(CO)(4) + CO -> Fe(CO)(5)
(
- Contribution to journal › Article
-
Mark
Quantum chemistry predicts multiply bonded diuranium compounds to be stable
(
- Contribution to journal › Article
-
Mark
A theoretical study of singlet low-energy excited states of the benzene dimer
(
- Contribution to journal › Article
-
Mark
The lowest-lying doublet electronic states of CoC - A theoretical study
(
- Contribution to journal › Article
-
Mark
Exploring the actinide-actinide bond: Theoretical studies of the chemical bond in Ac-2, Th-2, Pa-2, and U-2
(
- Contribution to journal › Article
-
Mark
A quantum chemical study of the quintuple bond between two chromium centers in [PhCrCrPh]: trans-bent versus linear geometry
(
- Contribution to journal › Article
-
Mark
The electronic spectrum of AuO: A combined theoretical and experimental study
2006) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 110(43). p.11954-11957(
- Contribution to journal › Article
-
Mark
How accurate is the CASPT2 method?
(
- Contribution to journal › Article
- 2005
-
Mark
Quantum chemical calculations show that the uranium molecule U-2 has a quintuple bond
(
- Contribution to journal › Article
-
Mark
Ground state and electronic spectrum of Cu(II) and Cu(III) complexes of N,N '-1,2-phenylenebis-2-mercaptoacetamide
(
- Contribution to journal › Article
-
Mark
New relativistic ANO basis sets for transition metal atoms
2005) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 109(29). p.6575-6579(
- Contribution to journal › Article
-
Mark
Multiconfigurational Quantum Chemistry
2005)(
- Chapter in Book/Report/Conference proceeding › Book chapter
-
Mark
Theoretical study of PbO and the PbO anion
(
- Contribution to journal › Article
-
Mark
O2-binding to heme: electronic structure and spectrum of oxyheme, studied by multiconfigurational methods
(
- Contribution to journal › Article
-
Mark
The electronic spectrum of the UO2 molecule
(
- Contribution to journal › Article
-
Mark
A very short uranium-uranium bond: The predicted metastable U-2(2+)
(
- Contribution to journal › Article
-
Mark
The coordination of uranyl in water: A combined quantum chemical and molecular simulation study
(
- Contribution to journal › Article
-
Mark
New relativistic ANO basis sets for actinide atoms
(
- Contribution to journal › Article
-
Mark
Excitation energies for transition metal atoms - A comparison between coupled cluster methods and second-order perturbation theory
(
- Contribution to journal › Scientific review
-
Mark
Perspectives in Calculations on Excited State in Molecular Systems
2005)(
- Chapter in Book/Report/Conference proceeding › Book chapter
- 2004
-
Mark
Collisional properties of trapped cold chromium atoms
(
- Contribution to journal › Article
-
Mark
2MOLCAS as a development platform for quantum chemistry software
(
- Contribution to journal › Article
-
Mark
A theoretical study of the excited states of CrH: Potential energies, transition moments, and lifetimes
(
- Contribution to journal › Article
-
Mark
Main group atoms and dimers studied with a new relativistic ANO basis set
2004) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 108(15). p.2851-2858(
- Contribution to journal › Article
-
Mark
On the Effects of Spin-Orbit Coupling on Molecular Properties: Dipole Moment and Polarizability of PbO and Spectroscopic Constants for the Ground and Excited States
(
- Chapter in Book/Report/Conference proceeding › Book chapter
-
Mark
A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
(
- Contribution to journal › Article
-
Mark
A theoretical study of the bonding in trivalent americium complexes
(
- Contribution to journal › Article
-
Mark
Relativistic quantum chemistry: the multiconfigurational approach
(
- Contribution to journal › Article
-
Mark
Are Hartree-Fock atoms too small or too large?
(
- Contribution to journal › Article
-
Mark
On the effects of spin-orbit coupling on molecular properties: Dipole moment and polarizability of PbO and spectroscopic constants for the ground and excited states
(
- Contribution to journal › Scientific review
-
Mark
Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers
(
- Contribution to journal › Article
-
Mark
Correlation potentials for a multiconfigurational-based density functional theory with exact exchange
(
- Contribution to journal › Article
- 2003
-
Mark
The ground state potential for the chromium dimer revisited.
(
- Contribution to journal › Article
-
Mark
The Electronic Spectrum of Re2Cl82-: A Theoretical Study
(
- Contribution to journal › Article
-
Mark
II: Properties of Diatomic and Triatomic Molecules. A theoretical study of the X 6Σ+, A 6Σ+, and 6Δ states of CrH
(
- Contribution to journal › Article
-
Mark
The ground state and electronic spectrum of CUO - a mystery.
(
- Contribution to journal › Article
-
Mark
A theoretical investigation of valence and Rydberg electronic states of acrolein
(
- Contribution to journal › Article
-
Mark
A theoretical analysis of the excited states in 2-benzoylthiophene.
(
- Contribution to journal › Article
-
Mark
An accurate quartic force field and fundamental frequencies for the ozonide anion.
(
- Contribution to journal › Article
-
Mark
On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt
(
- Contribution to journal › Article
-
Mark
Heavy element quantum chemistry - the multiconfigurational approach.
2003)(
- Chapter in Book/Report/Conference proceeding › Book chapter
-
Mark
The allyl radical revisited: A theoretical study of the electronic spectrum.
(
- Contribution to journal › Article
-
Mark
Molecular orbital theory.
2003) In Comprehensive Coordination Chemistry 2 (Vol. 1)(
- Chapter in Book/Report/Conference proceeding › Book chapter
-
Mark
Molcas: a program package for computational chemistry.
2003) Symposium on Software Development for Process and Materials Disign In Computational Materials Science 28(2). p.222-239(
- Contribution to journal › Article
-
Mark
Molcas programmer’s guide
2003)(
- Book/Report › Report
- 2002
-
Mark
Coordination of the neptunyl ion with carbonate ions and water: a theoretical study.
(
- Contribution to journal › Article
-
Mark
Theoretical characterization of the lowest-energy absorption band of pyrrole
(
- Contribution to journal › Article
-
Mark
The restricted active space (RAS) state interaction approach with spin-orbit coupling
(
- Contribution to journal › Article
-
Mark
Theoretical study of the lowest B-1(U) states of trans-stilbene
2002) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 106(32). p.7355-7361(
- Contribution to journal › Article
- 2001
-
Mark
A theoretical study of the copper–cysteine bond in blue copper proteins
(
- Contribution to journal › Article
- 2000
-
Mark
On the role of strain in blue copper proteins
(
- Contribution to journal › Article
- 1998
-
Mark
Theoretical study of the structural and spectroscopic properties of stellacyanin
(
- Contribution to journal › Article
-
Mark
On the relative stability of tetragonal and trigonal Cu(II) complexes with relevance to the blue copper proteins
(
- Contribution to journal › Article
-
Mark
Quantum chemical calculations of the reorganization energy of blue- copper proteins
(
- Contribution to journal › Article
-
Mark
Relation between the structure and spectroscopic properties of blue copper proteins
(
- Contribution to journal › Article
-
Mark
Proteins, Blue Copper: Electronic Spectra
1998) p.2255-2270(
- Chapter in Book/Report/Conference proceeding › Book chapter
- 1997
-
Mark
Theoretical study of the electronic spectrum of plastocyanin
(
- Contribution to journal › Article
- 1996
-
Mark
The cupric geometry of blue copper proteins is not strained
(
- Contribution to journal › Article
- 1995
-
Mark
A CASPT2 study of the valence and lowest Rydberg electronic states of benzene and phenol.
(
- Contribution to journal › Article
-
Mark
A theoretical study of the electronic spectra of pyridine and phosphabenzene
(
- Contribution to journal › Article
-
Mark
Theoretical Study of the Electronic Spectra of Uracil and Thymine
(
- Contribution to journal › Article
-
Mark
A theoretical investigation of the two lowest potential energy surfaces for the reaction C(3P)+NO (2Π)
(
- Contribution to journal › Article
- 1993
-
Mark
Ab initio calculation of inner sphere reorganization energies of inorganic redox couples
(
- Contribution to journal › Article