| Year |
Citation |
Score |
| 2010 |
Mastalerz R, Widmark PO, Roos BO, Lindh R, Reiher M. Basis set representation of the electron density at an atomic nucleus. The Journal of Chemical Physics. 133: 144111. PMID 20949991 DOI: 10.1063/1.3491239 |
0.596 |
|
| 2010 |
Wang X, Andrews L, Malmqvist PA, Roos BO, Gonçalves AP, Pereira CC, Marçalo J, Godart C, Villeroy B. Infrared spectra and quantum chemical calculations of the uranium carbide molecules UC and CUC with triple bonds. Journal of the American Chemical Society. 132: 8484-8. PMID 20504028 DOI: 10.1021/Ja102475T |
0.374 |
|
| 2010 |
Roos BO, Pyykkö P. Bonding trends in molecular compounds of lanthanides: the double-bonded carbene cations LnCH(2) (+) (Ln=Sc, Y, La-Lu). Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 270-5. PMID 19937867 DOI: 10.1002/Chem.200902310 |
0.345 |
|
| 2010 |
Aquilante F, De Vico L, Ferré N, Ghigo G, Malmqvist PA, Neogrády P, Pedersen TB, Pitonák M, Reiher M, Roos BO, Serrano-Andrés L, Urban M, Veryazov V, Lindh R. MOLCAS 7: the next generation. Journal of Computational Chemistry. 31: 224-47. PMID 19499541 DOI: 10.1002/Jcc.21318 |
0.731 |
|
| 2010 |
Borin AC, Gobbo JP, Roos BO. Electronic structure and chemical bonding in W2 molecule Chemical Physics Letters. 490: 24-28. DOI: 10.1016/J.Cplett.2010.03.022 |
0.346 |
|
| 2009 |
Vetere V, Maldivi P, Roos BO, Adamo C. 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. The Journal of Physical Chemistry. A. 113: 14760-5. PMID 19891466 DOI: 10.1021/Jp904889W |
0.351 |
|
| 2009 |
Andrews L, Wang X, Roos BO. As[triple bond]UF3 molecule with a weak triple bond to uranium. Inorganic Chemistry. 48: 6594-8. PMID 19514741 DOI: 10.1021/Ic9005696 |
0.336 |
|
| 2009 |
Wang X, Andrews L, Knitter M, Malmqvist PA, Roos BO. Experimental and theoretical investigation of simple terminal group 6 arsenide As[triple bond]MF3 molecules. The Journal of Physical Chemistry. A. 113: 6064-9. PMID 19413289 DOI: 10.1021/Jp901308N |
0.376 |
|
| 2009 |
Brynda M, Gagliardi L, Roos BO. Analysing the chromium-chromium multiple bonds using multiconfigurational quantum chemistry Chemical Physics Letters. 471: 1-10. DOI: 10.1016/J.Cplett.2009.02.006 |
0.334 |
|
| 2009 |
Blomberg MRA, Siegbahn PEM, Roos BO. The ground-state potential curve of the beryllium dimer International Journal of Quantum Chemistry. 18: 229-247. DOI: 10.1002/Qua.560180826 |
0.569 |
|
| 2009 |
Roos BO. The complete active space SCF method in a fock-matrix-based super-CI formulation International Journal of Quantum Chemistry. 18: 175-189. DOI: 10.1002/Qua.560180822 |
0.357 |
|
| 2008 |
Aquilante F, Malmqvist PÅ, Pedersen TB, Ghosh A, Roos BO. Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of Co(III)(diiminato)(NPh). Journal of Chemical Theory and Computation. 4: 694-702. PMID 26621084 DOI: 10.1021/Ct700263H |
0.648 |
|
| 2008 |
Roos BO, Veryazov V, Conradie J, Taylor PR, Ghosh A. Not innocent: verdict from ab initio multiconfigurational second-order perturbation theory on the electronic structure of chloroiron corrole. The Journal of Physical Chemistry. B. 112: 14099-102. PMID 18950087 DOI: 10.1021/Jp807734X |
0.693 |
|
| 2008 |
Roos BO, Lindh R, Malmqvist PA, Veryazov V, Widmark PO, Borin AC. New relativistic atomic natural orbital basis sets for lanthanide atoms with applications to the Ce diatom and LuF3. The Journal of Physical Chemistry. A. 112: 11431-5. PMID 18928264 DOI: 10.1021/Jp803213J |
0.616 |
|
| 2008 |
Wang X, Andrews L, Lindh R, Veryazov V, Roos BO. A combined theoretical and experimental study of simple terminal group 6 nitride and phosphide N[triple bond]MX3 and P[triple bond]MX3 molecules. The Journal of Physical Chemistry. A. 112: 8030-7. PMID 18693715 DOI: 10.1021/Jp804469A |
0.581 |
|
| 2008 |
Aquilante F, Pedersen TB, Lindh R, Roos BO, Sánchez de Merás A, Koch H. Accurate ab initio density fitting for multiconfigurational self-consistent field methods. The Journal of Chemical Physics. 129: 024113. PMID 18624522 DOI: 10.1063/1.2953696 |
0.582 |
|
| 2008 |
Andrews L, Wang X, Lindh R, Roos BO, Marsden CJ. Simple N[triple bond]UF3 and P[triple bond]UF3 molecules with triple bonds to uranium. Angewandte Chemie (International Ed. in English). 47: 5366-70. PMID 18601262 DOI: 10.1002/Anie.200801120 |
0.487 |
|
| 2008 |
Ghosh A, Gonzalez E, Tangen E, Roos BO. Mapping the d-d excited-state manifolds of transition metal beta-diiminato-imido complexes. Comparison of density functional theory and CASPT2 energetics. The Journal of Physical Chemistry. A. 112: 12792-8. PMID 18433111 DOI: 10.1021/Jp711159H |
0.662 |
|
| 2008 |
Aquilante F, Malmqvist PA, Pedersen TB, Ghosh A, Roos BO. Cholesky decomposition-based multiconfiguration second-order perturbation theory (CD-CASPT2): Application to the spin-state energetics of Co III(diiminato)(NPh) Journal of Chemical Theory and Computation. 4: 694-702. DOI: 10.1021/ct700263h |
0.584 |
|
| 2008 |
De Vico L, Pegado L, Heimdal J, Söderhjelm P, Roos BO. The ozone ring closure as a test for multi-state multi-configurational second order perturbation theory (MS-CASPT2) Chemical Physics Letters. 461: 136-141. DOI: 10.1016/J.Cplett.2008.06.065 |
0.67 |
|
| 2008 |
Borin AC, Gobbo JP, Roos BO. A theoretical study of the binding and electronic spectrum of the Mo2 molecule Chemical Physics. 343: 210-216. DOI: 10.1016/J.Chemphys.2007.05.028 |
0.426 |
|
| 2008 |
Andrews L, Wang X, Lindh R, Roos BO, Marsden CJ. ChemInform Abstract: Simple NUF3and PUF3Molecules with Triple Bonds to Uranium. Cheminform. 39. DOI: 10.1002/CHIN.200841017 |
0.485 |
|
| 2007 |
Roos BO, Lindh R, Cho HG, Andrews L. Agostic interaction in the methylidene metal dihydride complexes H2MCH2 (M=Y, Zr, Nb, Mo, Ru, Th, or U). The Journal of Physical Chemistry. A. 111: 6420-4. PMID 17580834 DOI: 10.1021/Jp071914B |
0.564 |
|
| 2007 |
Lyon JT, Andrews L, Malmqvist PA, Roos BO, Yang T, Bursten BE. Infrared spectrum and bonding in uranium methylidene dihydride, CH2=UH2. Inorganic Chemistry. 46: 4917-25. PMID 17487964 DOI: 10.1021/Ic062407W |
0.351 |
|
| 2007 |
Jensen KP, Roos BO, Ryde U. Performance of density functionals for first row transition metal systems. The Journal of Chemical Physics. 126: 014103. PMID 17212486 DOI: 10.1063/1.2406071 |
0.544 |
|
| 2007 |
Ruipérez F, Roos BO, Barandiarán Z, Seijo L. The 5f3 manifold of the free-ion U3+: Ab initio calculations Chemical Physics Letters. 434: 1-5. DOI: 10.1016/J.Cplett.2006.11.093 |
0.323 |
|
| 2006 |
O'Brien LC, Oberlink AE, Roos BO. The electronic spectrum of AuO: a combined theoretical and experimental study. The Journal of Physical Chemistry. A. 110: 11954-7. PMID 17064183 DOI: 10.1021/Jp063394A |
0.322 |
|
| 2006 |
Azizi Z, Roos BO, Veryazov V. How accurate is the CASPT2 method? Physical Chemistry Chemical Physics : Pccp. 8: 2727-32. PMID 16763705 DOI: 10.1039/B603046G |
0.302 |
|
| 2006 |
Brynda M, Gagliardi L, Widmark PO, Power PP, Roos BO. A quantum chemical study of the quintuple bond between two chromium centers in [PhCrCrPh]: trans-bent versus linear geometry. Angewandte Chemie (International Ed. in English). 45: 3804-7. PMID 16671122 DOI: 10.1002/Anie.200600110 |
0.337 |
|
| 2006 |
Tsuchiya T, Roos BO. A theoretical study of the spin-forbidden reaction Fe(CO)4 + CO → Fe(CO)5 Molecular Physics. 104: 1123-1131. DOI: 10.1080/00268970500417135 |
0.305 |
|
| 2006 |
Rocha-Rinza T, De Vico L, Veryazov V, Roos BO. A theoretical study of singlet low-energy excited states of the benzene dimer Chemical Physics Letters. 426: 268-272. DOI: 10.1016/J.Cplett.2006.05.123 |
0.406 |
|
| 2006 |
Borin AC, Gobbo JP, Roos BO. The lowest-lying doublet electronic states of CoC - A theoretical study Chemical Physics Letters. 418: 311-316. DOI: 10.1016/J.Cplett.2005.10.141 |
0.335 |
|
| 2005 |
Barone G, Silvestri A, Roos BO. Ground state and electronic spectrum of Cu(II) and Cu(III) complexes of N,N'-1,2-phenylenebis-2-mercaptoacetamide. Physical Chemistry Chemical Physics : Pccp. 7: 2126-30. PMID 19791403 DOI: 10.1039/B501029B |
0.341 |
|
| 2005 |
Roos BO, Lindh R, Malmqvist PA, Veryazov V, Widmark PO. New relativistic ANO basis sets for transition metal atoms. The Journal of Physical Chemistry. A. 109: 6575-9. PMID 16834004 DOI: 10.1021/Jp0581126 |
0.615 |
|
| 2005 |
Gagliardi L, Pyykkö P, Roos BO. A very short uranium-uranium bond: the predicted metastable U(2)2+. Physical Chemistry Chemical Physics : Pccp. 7: 2415-7. PMID 15962023 DOI: 10.1039/B505593H |
0.381 |
|
| 2005 |
Gagliardi L, Heaven MC, Krogh JW, Roos BO. The electronic spectrum of the UO2 molecule. Journal of the American Chemical Society. 127: 86-91. PMID 15631457 DOI: 10.1021/Ja044940L |
0.406 |
|
| 2005 |
Jensen KP, Roos BO, Ryde U. O2-binding to heme: electronic structure and spectrum of oxyheme, studied by multiconfigurational methods. Journal of Inorganic Biochemistry. 99: 45-54. PMID 15598490 DOI: 10.1016/J.Jinorgbio.2004.11.008 |
0.513 |
|
| 2005 |
Raab J, Roos BO. Excitation Energies for Transition Metal Atoms - A Comparison between Coupled Cluster Methods and Second-Order Perturbation Theory Advances in Quantum Chemistry. 48: 22. DOI: 10.1016/S0065-3276(05)48022-3 |
0.368 |
|
| 2005 |
Jensen KP, Roos BO, Ryde U. Erratum to “O2-binding to heme: electronic structure and spectrum of oxyheme, studied by multiconfigurational methods” [J. Inorg. Biochem. 99(1) (2004) 45–54] Journal of Inorganic Biochemistry. 99: 978. DOI: 10.1016/J.Jinorgbio.2005.02.013 |
0.506 |
|
| 2005 |
Roos BO, Lindh R, Malmqvist PA, Veryazov V, Widmark PO. New relativistic ANO basis sets for actinide atoms Chemical Physics Letters. 409: 295-299. DOI: 10.1016/J.Cplett.2005.05.011 |
0.607 |
|
| 2004 |
Ghigo G, Roos BO, Stancil PC, Weck PF. A theoretical study of the excited states of CrH: potential energies, transition moments, and lifetimes. The Journal of Chemical Physics. 121: 8194-200. PMID 15511138 DOI: 10.1063/1.1794631 |
0.435 |
|
| 2004 |
Cohen AJ, Handy NC, Roos BO. Are Hartree-Fock atoms too small or too large? Physical Chemistry Chemical Physics. 6: 2928-2931. DOI: 10.1039/B402989P |
0.352 |
|
| 2004 |
Roos BO, Malmqvist PA. Relativistic quantum chemistry: The multiconfigurational approach Physical Chemistry Chemical Physics. 6: 2919-2927. DOI: 10.1039/B401472N |
0.393 |
|
| 2004 |
Roos BO, Lindh R, Malmqvist PA, Veryazov V, Widmark PO. Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set Journal of Physical Chemistry A. 108: 2851-2858. DOI: 10.1021/Jp031064+ |
0.628 |
|
| 2004 |
Roos BO, Malmqvist PA. 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 Advances in Quantum Chemistry. 47: 37-49. DOI: 10.1016/S0065-3276(04)47003-8 |
0.406 |
|
| 2004 |
Ghigo G, Roos BO, Malmqvist PA. A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2) Chemical Physics Letters. 396: 142-149. DOI: 10.1016/J.Cplett.2004.08.032 |
0.379 |
|
| 2004 |
Roos BO, Ryde U. Molecular Orbital Theory (SCF Methods and Active Space SCF) Comprehensive Coordination Chemistry Ii. 2: 519-539. DOI: 10.1016/B0-08-043748-6/01245-7 |
0.466 |
|
| 2004 |
Gusarov S, Malmqvist PA, Lindh R, Roos BO. Correlation potentials for a multiconfigurational-based density functional theory with exact exchange Theoretical Chemistry Accounts. 112: 84-94. DOI: 10.1007/S00214-004-0568-1 |
0.567 |
|
| 2004 |
Roos BO, Veryazov V, Widmark PO. Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers Theoretical Chemistry Accounts. 111: 345-351. DOI: 10.1007/S00214-003-0537-0 |
0.43 |
|
| 2004 |
Veryazov V, Widmark PO, Serrano-ANDRÉS L, Lindh R, Roos BO. 2MOLCAS as a development platform for quantum chemistry software International Journal of Quantum Chemistry. 100: 626-635. DOI: 10.1002/Qua.20166 |
0.52 |
|
| 2003 |
ROOS BO. II: PROPERTIES OF DIATOMIC AND TRIATOMIC MOLECULES Molecular Physics. 101: 87-91. DOI: 10.1080/00268970210158731 |
0.389 |
|
| 2003 |
Aquilante F, Barone V, Roos BO. A theoretical investigation of valence and Rydberg electronic states of acrolein Journal of Chemical Physics. 119: 12323-12334. DOI: 10.1063/1.1625363 |
0.399 |
|
| 2003 |
Karlström G, Lindh R, Malmqvist PA, Roos BO, Ryde U, Veryazov V, Widmark PO, Cossi M, Schimmelpfennig B, Neogrady P, Seijo L. MOLCAS: A program package for computational chemistry Computational Materials Science. 28: 222-239. DOI: 10.1016/S0927-0256(03)00109-5 |
0.681 |
|
| 2002 |
Roos BO, Malmqvist PA, Molina V, Serrano-Andrés L, Merchán M. Theoretical characterization of the lowest-energy absorption band of pyrrole Journal of Chemical Physics. 116: 7526-7536. DOI: 10.1063/1.1465406 |
0.402 |
|
| 2001 |
Ryde U, Olsson MHM, Roos BO, Borin AC. A theoretical study of the copper-cysteine bond in blue copper proteins Theoretical Chemistry Accounts. 105: 452-462. DOI: 10.1007/S002140000242 |
0.529 |
|
| 2000 |
Ryde U, Olsson MH, Roos BO, De Kerpel JO, Pierloot K. On the role of strain in blue copper proteins. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 5: 565-74. PMID 11085647 DOI: 10.1007/S007750000147 |
0.444 |
|
| 2000 |
Bernhardsson A, Forsberg N, Malmqvist PA, Roos BO, Serrano-Andrés L. A theoretical study of the 1B2u and 1B1u vibronic bands in benzene Journal of Chemical Physics. 112: 2798-2809. DOI: 10.1063/1.480854 |
0.42 |
|
| 2000 |
Molina V, Merchán M, Roos BO, Malmqvist PA. On the low-lying singlet excited states of styrene: A theoretical contribution Physical Chemistry Chemical Physics. 2: 2211-2217. DOI: 10.1039/A909174B |
0.39 |
|
| 2000 |
Gagliardi L, Evangelisti S, Bernhardsson A, Lindh R, Roos BO. Dissociation Reaction of N8 Azapentalene to 4N2: A Theoretical Study International Journal of Quantum Chemistry. 77: 311-315. DOI: 10.1002/(Sici)1097-461X(2000)77:1<311::Aid-Qua29>3.0.Co;2-L |
0.575 |
|
| 2000 |
Rubio M, Stålring J, Bernhardsson A, Lindh R, Roos BO. Theoretical studies of isomers of C3H2 using a multiconfigurational approach Theoretical Chemistry Accounts. 105: 15-30. |
0.457 |
|
| 1999 |
Rubio M, Roos BO. A theoretical study of the electronic spectrum of s-tetrazine Molecular Physics. 96: 603-615. DOI: 10.1080/00268979909482997 |
0.421 |
|
| 1999 |
Tozer DJ, Amos RD, Handy NC, Roos BO, Serrano-Andrés L. Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds? Molecular Physics. 97: 859-868. DOI: 10.1080/00268979909482888 |
0.417 |
|
| 1999 |
Rubio M, Roos BO, Serrano-Andrés L, Merchán M. Theoretical study of the electronic spectrum of magnesium-porphyrin Journal of Chemical Physics. 110: 7202-7209. DOI: 10.1063/1.478624 |
0.397 |
|
| 1999 |
Ribbing C, Gilliams B, Ceulemans A, Pierloot K, Vandenbroucke D, Roos BO. Spectroscopy, resolution, and ab initio calculation of vibronic fine structure in the optical absorption of Rh(III) doped in NaCI Journal of Chemical Physics. 110: 6849-6857. DOI: 10.1063/1.478590 |
0.372 |
|
| 1999 |
Merchán M, Serrano-Andrés L, Slater LS, Roos BO, McDiarmid R, Xing X. Electronic Spectra of 1,4-Cyclohexadiene and 1,3-Cyclohexadiene: A Combined Experimental and Theoretical Investigation Journal of Physical Chemistry A. 103: 5468-5476. DOI: 10.1021/Jp991266Z |
0.399 |
|
| 1999 |
Borin AC, Serrano-Andrés L, Fülscher MP, Roos BO. A Theoretical Study of the Electronic Spectra of N9and N7Purine Tautomers The Journal of Physical Chemistry A. 103: 1838-1845. DOI: 10.1021/Jp983591C |
0.365 |
|
| 1999 |
Molina V, Merchán M, Roos BO. A theoretical study of the electronic spectrum of cis-stilbene Spectrochimica Acta - Part a: Molecular and Biomolecular Spectroscopy. 55: 433-446. DOI: 10.1016/S1386-1425(98)00252-2 |
0.398 |
|
| 1999 |
Merchan M, Serrano-Andres L, Gonzalez-Luque R, Roos BO, Rubio M. Theoretical spectroscopy of organic systems Journal of Molecular Structure: Theochem. 463: 201-210. DOI: 10.1016/S0166-1280(98)00404-7 |
0.398 |
|
| 1998 |
Olsson MH, Ryde U, Roos BO. Quantum chemical calculations of the reorganization energy of blue-copper proteins. Protein Science : a Publication of the Protein Society. 7: 2659-68. PMID 9865961 DOI: 10.1002/Pro.5560071220 |
0.469 |
|
| 1998 |
Ribbing C, Gilliams B, Pierloot K, Roos BO, Karlström G. The optical absorption spectrum of the octahedral RhCl6 3- complex: Ab initio calculations of excitation energies and the effect of spin-orbit coupling Journal of Chemical Physics. 109: 3145-3152. DOI: 10.1063/1.476906 |
0.421 |
|
| 1998 |
De Kerpel JOA, Pierloot K, Ryde U, Roos BO. Theoretical study of the structural and spectroscopic properties of stellacyanin Journal of Physical Chemistry B. 102: 4638-4647. DOI: 10.1021/Jp980455Z |
0.57 |
|
| 1998 |
De Kerpel JOA, Pierloot K, Ryde U, Roos BO. Theoretical Study of the Structural and Spectroscopic Properties of Stellacyanin The Journal of Physical Chemistry B. 102: 4638-4647. DOI: 10.1021/JP980455Z |
0.425 |
|
| 1998 |
Pierloot K, De Kerpel JOA, Ryde U, Olsson MHM, Roos BO. Relation between the structure and spectroscopic properties of blue copper proteins Journal of the American Chemical Society. 120: 13156-13166. DOI: 10.1021/Ja982385F |
0.568 |
|
| 1998 |
Olsson MHM, Ryde U, Roos BO, Pierloot K. On the relative stability of tetragonal and trigonal Cu(II) complexes with relevance to the blue copper proteins Journal of Biological Inorganic Chemistry. 3: 109-125. DOI: 10.1007/S007750050212 |
0.488 |
|
| 1997 |
Marstokk K, Møllendal H, Hartshorn MP, Persson O, Thompson RS, Robinson WT, Robinson WT, Roos BO, Vallance C, Wood BR. Structural and Conformational Properties of 1,3-Difluoropropane as Studied by Microwave Spectroscopy and Ab Initio Calculations. Acta Chemica Scandinavica. 51: 1058-1065. DOI: 10.3891/Acta.Chem.Scand.51-1058 |
0.344 |
|
| 1997 |
Marstokk K, Møllendal H, Pursiainen J, Ahlgrén M, Robinson WT, Wood BR, Robinson WT, Roos BO, Vallance C, Wood BR. Structure, Conformation and Intramolecular Hydrogen Bonding of Dicyclopropyl Carbinol as Studied by Microwave Spectroscopy and Ab Initio Computations. Acta Chemica Scandinavica. 51: 800-803. DOI: 10.3891/Acta.Chem.Scand.51-0800 |
0.304 |
|
| 1997 |
Rudd MD, Lindeman SV, Husebye S, Persson O, Robinson WT, Wood BR, Robinson WT, Roos BO, Vallance C, Wood BR. Three-Center, Four-Electron Bonding and Structural Characteristics of Two-Coordinate Iodine(I) Complexes with Halogen and Chalcogen Ligands. Synthesis, Spectroscopic Characterization and X-Ray Structural Studies of (Triiodo)[tris(dimethylamino)phosphaneselenide]iodine(I) and Bis{(triiodo)[tri(N-morpholyl)phosphaneselenide]iodine(I)}/Diiodine Molecular Complex. Acta Chemica Scandinavica. 51: 689-708. DOI: 10.3891/Acta.Chem.Scand.51-0689 |
0.302 |
|
| 1997 |
Marstokk K, Møllendal H, Durán ML, Castiñeiras A, Sousa A, Garnovskii AD, Garnovskii DA, Roos BO, Vallance C, Wood BR. Structural and Conformational Properties of 1,2-Ethanedithiol as Studied by Microwave Spectroscopy and Ab Initio Calculations. Acta Chemica Scandinavica. 51: 653-663. DOI: 10.3891/Acta.Chem.Scand.51-0653 |
0.344 |
|
| 1997 |
Clark T, Møllendal H, Durán ML, Castiñeiras A, Sousa A, Garnovskii AD, Garnovskii DA, Roos BO, Vallance C, Wood BR. The Quadricyclane to Norbornadiene Radical Cation Rearrangement: an Ab Initio and Density Functional Study. Acta Chemica Scandinavica. 51: 646-652. DOI: 10.3891/Acta.Chem.Scand.51-0646 |
0.324 |
|
| 1997 |
Carmichael I, Gao G, Deng Y, Konovalov V, Jeevarajan AS, Jeevarajan JA, Hand E, Roos BO, Vallance C, Wood BR. Theoretical Studies on Some S.'.N Three-Electron Bonded Radical Cations. Acta Chemica Scandinavica. 51: 567-571. DOI: 10.3891/Acta.Chem.Scand.51-0567 |
0.325 |
|
| 1997 |
Eberson L, González-Luque R, Merchán M, Radner F, Roos BO, Shaik S. Radical cations of non-alternant systems as probes of the Shaik-Pross VB configuration mixing model Journal of the Chemical Society. Perkin Transactions 2. 463-472. DOI: 10.1039/A606702F |
0.335 |
|
| 1997 |
Molina V, Merchán M, Roos BO. Theoretical study of the electronic spectrum of trans-stilbene Journal of Physical Chemistry A. 101: 3478-3487. DOI: 10.1021/Jp9624109 |
0.404 |
|
| 1997 |
Fülscher MP, Serrano-Andrés L, Roos BO. A theoretical study of the electronic spectra of adenine and guanine Journal of the American Chemical Society. 119: 6168-6176. DOI: 10.1021/Ja964426I |
0.393 |
|
| 1997 |
Pierloot K, De Kerpel JOA, Ryde U, Roos BO. Theoretical study of the electronic spectrum of plastocyanin Journal of the American Chemical Society. 119: 218-226. DOI: 10.1021/Ja962381F |
0.594 |
|
| 1997 |
Pierloot K, De Kerpel J, Olsson M, Ryde U, Roos B. The correlation between structure and spectra of blue copper proteins Journal of Inorganic Biochemistry. 67: 43. DOI: 10.1016/S0162-0134(97)89924-2 |
0.484 |
|
| 1996 |
Ryde U, Olsson MH, Pierloot K, Roos BO. The cupric geometry of blue copper proteins is not strained. Journal of Molecular Biology. 261: 586-96. PMID 8794878 DOI: 10.1006/Jmbi.1996.0484 |
0.478 |
|
| 1996 |
Merchán M, Roos BO, McDiarmid R, Xing X. A combined theoretical and experimental determination of the electronic spectrum of acetone Journal of Chemical Physics. 104: 1791-1804. DOI: 10.1063/1.470976 |
0.391 |
|
| 1996 |
Serrano-Andrés L, Fülscher MP, Roos BO, Merchán M. Theoretical study of the electronic spectrum of imidazole Journal of Physical Chemistry. 100: 6484-6491. DOI: 10.1021/Jp952809H |
0.397 |
|
| 1996 |
Serrano-Andrés L, Roos BO. Theoretical study of the absorption and emission spectra of indole in the gas phase and in a solvent Journal of the American Chemical Society. 118: 185-195. DOI: 10.1021/Ja952035I |
0.403 |
|
| 1996 |
Bernhardsson A, Lindh R, Karlström G, Roos BO. Direct self-consistent reaction field with Pauli repulsion: Solvation effects on methylene peroxide Chemical Physics Letters. 251: 141-149. DOI: 10.1016/0009-2614(96)00127-3 |
0.594 |
|
| 1996 |
Rubio M, Merchán M, Ortí E, Roos BO. A theoretical study of the electronic spectrum of terthiophene Chemical Physics Letters. 248: 321-328. DOI: 10.1016/0009-2614(95)01325-3 |
0.412 |
|
| 1996 |
Olsson MHM, Borowski P, Roos BO. Strained delocalized carbenoid ring systems A theoretical investigation Theoretical Chemistry Accounts. 93: 17-33. DOI: 10.1007/Bf01113855 |
0.332 |
|
| 1996 |
Merchán M, González-Luque R, Roos BO. A theoretical determination of the electronic spectrum of Methylenecyclopropene Theoretical Chemistry Accounts. 94: 143-154. DOI: 10.1007/Bf00191645 |
0.448 |
|
| 1995 |
Rubio M, Merchán M, Ortí E, Roos BO. A theoretical study of the electronic spectrum of bithiophene The Journal of Chemical Physics. 102: 3580-3586. DOI: 10.1063/1.468587 |
0.436 |
|
| 1995 |
Rauk A, Yu D, Borowski P, Roos B. CASSCF, CASPT2, and MRCI investigations of formyloxyl radical (HCOO.) Chemical Physics. 197: 73-80. DOI: 10.1016/0301-0104(95)00146-F |
0.303 |
|
| 1995 |
Roos BO, Andersson K. Multiconfigurational perturbation theory with level shift - the Cr2 potential revisited Chemical Physics Letters. 245: 215-223. DOI: 10.1016/0009-2614(95)01010-7 |
0.366 |
|
| 1995 |
Borowski P, Fülscher M, Malmqvist PA, Roos BO. A theoretical study of the low-lying excited states of ozone Chemical Physics Letters. 237: 195-203. DOI: 10.1016/0009-2614(95)00302-K |
0.387 |
|
| 1995 |
Rubio M, Merchán M, Ortí E, Roos BO. A theoretical study of the electronic spectrum of biphenyl Chemical Physics Letters. 234: 373-381. DOI: 10.1016/0009-2614(94)01479-F |
0.423 |
|
| 1995 |
Lorentzon J, Fülscher MP, Roos BO. A theoretical study of the electronic spectra of pyridine and phosphabenzene Theoretica Chimica Acta. 92: 67-81. DOI: 10.1007/Bf01134214 |
0.438 |
|
| 1995 |
Merchán M, Roos BO. A theoretical determination of the electronic spectrum of formaldehyde Theoretica Chimica Acta. 92: 227-239. DOI: 10.1007/Bf01125948 |
0.434 |
|
| 1995 |
Pou-Amérigo R, Merchán M, Nebot-Gil I, Widmark PO, Roos BO. Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions - III. First row transition metal atoms Theoretica Chimica Acta. 92: 149-181. DOI: 10.1007/Bf01114922 |
0.322 |
|
| 1995 |
Lorentzon J, Malmqvist PA, Fülscher M, Roos BO. A CASPT2 study of the valence and lowest Rydberg electronic states of benzene and phenol Theoretica Chimica Acta. 91: 91-108. DOI: 10.1007/Bf01113865 |
0.419 |
|
| 1994 |
Persson BJ, Roos BO, Pierloot K. A theoretical study of the chemical bonding in M(CO)x (M=Cr, Fe, and Ni) The Journal of Chemical Physics. 101: 6810-6821. DOI: 10.1063/1.468309 |
0.372 |
|
| 1994 |
Pou-Amérigo R, Merchán M, Nebot-Gil I, Malmqvist PA, Roos BO. The chemical bonds in CuH, Cu2, NiH, and Ni2 studied with multiconfigurational second order perturbation theory The Journal of Chemical Physics. 101: 4893-4902. DOI: 10.1063/1.467411 |
0.405 |
|
| 1994 |
Merchán M, Ortí E, Roos BO. Ground state free base porphin: C2v or D2h symmetry? A theoretical contribution Chemical Physics Letters. 221: 136-144. DOI: 10.1016/0009-2614(94)87029-2 |
0.413 |
|
| 1994 |
Cantos M, Merchán M, Tomás-Vert F, Roos BO. A theoretical study of the geometry and electronic spectra of dioxirane, dioxymethane and its anion Chemical Physics Letters. 229: 181-190. DOI: 10.1016/0009-2614(94)01040-4 |
0.408 |
|
| 1994 |
Serrano-Andrés L, Roos BO, Merchán M. Theoretical study of the electronic spectra of cis-1,3,5-hexatriene and cis-1,3-butadiene Theoretica Chimica Acta. 87: 387-402. DOI: 10.1007/Bf01113392 |
0.409 |
|
| 1994 |
González-Luque R, Merchán M, Roos BO. A theoretical determination of the dissociation energy of the nitric oxide dimer Theoretica Chimica Acta. 88: 425-435. DOI: 10.1007/Bf01113292 |
0.398 |
|
| 1993 |
Serrano-Andrés L, Merchán M, Nebot-Gil I, Lindh R, Roos BO. Towards an accurate molecular orbital theory for excited states: Ethene, butadiene, and hexatriene Journal of Chemical Physics. 98: 3151-3162. DOI: 10.1063/1.465071 |
0.64 |
|
| 1993 |
Serrano-Andrés L, Lindh R, Roos BO, Merchán M. Theoretical study of the electronic spectrum of all-trans-1,3,5,7-octatetraene Journal of Physical Chemistry. 97: 9360-9368. DOI: 10.1021/J100139A018 |
0.628 |
|
| 1993 |
González-Luque R, Merchán M, Roos BO. A theoretical study of the collinear reaction F+H2→HF+H using multiconfigurational second-order perturbation theory (CASPT2) Chemical Physics. 171: 107-118. DOI: 10.1016/0301-0104(93)85135-U |
0.394 |
|
| 1993 |
González-Luque R, Merchán M, Fülscher MP, Roos BO. An ab initio study of the electron affinity of O2 Chemical Physics Letters. 204: 323-332. DOI: 10.1016/0009-2614(93)90017-U |
0.395 |
|
| 1993 |
Dmitriev YY, Mitrushenkov AO, Fülscher MP, Roos BO. A mutually consistent procedure for excitation energies and transition densities based on the extended Brillouin's theorem International Journal of Quantum Chemistry. 47: 155-173. DOI: 10.1002/Qua.560470207 |
0.358 |
|
| 1992 |
González-Luque R, Merchán M, Roos BO. A restricted active space SCF study of the lifetime of the A3 ii state of sh+ Molecular Physics. 76: 201-210. DOI: 10.1080/00268979200101251 |
0.385 |
|
| 1992 |
Fülscher MP, Jaszunski M, Roos BO, Kraemer WP. A restricted active space self-consistent field and multireference configuration interaction study of the lifetime of the A 3Π state of SO The Journal of Chemical Physics. 96: 504-512. DOI: 10.1063/1.462487 |
0.446 |
|
| 1992 |
Andersson K, Malmqvist PA, Roos BO. Second-order perturbation theory with a complete active space self-consistent field reference function The Journal of Chemical Physics. 96: 1218-1226. DOI: 10.1063/1.462209 |
0.338 |
|
| 1992 |
Andersson K, Roos BO. Excitation energies in the nickel atom studied with the complete active space SCF method and second-order perturbation theory Chemical Physics Letters. 191: 507-514. DOI: 10.1016/0009-2614(92)85581-T |
0.365 |
|
| 1992 |
Roos BO, Andersson K, Fülscher MP. Towards an accurate molecular orbital theory for excited states: the benzene molecule Chemical Physics Letters. 192: 5-13. DOI: 10.1016/0009-2614(92)85419-B |
0.456 |
|
| 1992 |
Malmqvist PA, Roos BO. Inclusion of dynamic σ-π polarization in π-electron ab initio calculations Theoretica Chimica Acta. 83: 191-199. DOI: 10.1007/Bf01132828 |
0.438 |
|
| 1991 |
Merchán M, Roos BO. The electron affinity of NH2: a restricted active-space SCF multi-reference CI study Chemical Physics Letters. 184: 346-352. DOI: 10.1016/0009-2614(91)85135-J |
0.335 |
|
| 1991 |
Merchán M, Malmqvist PA, Roos BO. A restricted active space (RAS) SCF study of the lifetime of the A3Π state of OH+ Theoretica Chimica Acta. 79: 81-92. DOI: 10.1007/Bf01127097 |
0.401 |
|
| 1989 |
Widmark PO, Roos BO. A CASSCF and CCI study of the formation of the Ni2(C2H4) complex Theoretica Chimica Acta. 75: 321. DOI: 10.1007/Bf00530240 |
0.309 |
|
| 1989 |
Sadlej J, Roos BO. A quantum chemical study of the hydrogen bonding in the CO2⋯HF and N2O⋯HF complexes Theoretica Chimica Acta. 76: 173-185. DOI: 10.1007/Bf00527471 |
0.366 |
|
| 1989 |
Widmark PO, Roos BO. A CASSCF-CI study of the coordination of ethylene with iron Theoretica Chimica Acta. 76: 33-46. DOI: 10.1007/Bf00526337 |
0.338 |
|
| 1989 |
Lindh R, Roos BO. A theoretical study of the diffuseness of theV(1B1u) state of planar ethylene International Journal of Quantum Chemistry. 35: 813-825. DOI: 10.1002/Qua.560350617 |
0.605 |
|
| 1988 |
Matos JMO, Kellö V, Roos BO, Sadlej AJ. A theoretical study of the A 1Π←X 1Σ + system of SiH+ The Journal of Chemical Physics. 89: 423-432. DOI: 10.1063/1.455483 |
0.401 |
|
| 1988 |
Lindh R, Olsen J, Roos BO. Low-rank configuration interaction with orbital optimization - the LR SCF approach Chemical Physics Letters. 148: 276-280. DOI: 10.1016/0009-2614(88)87271-3 |
0.567 |
|
| 1988 |
Mauricio J, Matos O, Roos BO. A CASSCF study of the singlet-singlet and triplet-triplet spectroscopy of naphthalene Theoretica Chimica Acta. 74: 363-379. DOI: 10.1007/Bf01025839 |
0.428 |
|
| 1988 |
Malmquist P-, Lindh R, Roos BO, Ross S. An ab initio study of the molecular structure and vibration-rotation spectrum of the triplet radical HCCN Theoretica Chimica Acta. 73: 155-171. DOI: 10.1007/BF00528202 |
0.506 |
|
| 1987 |
Matos JMO, Malmqvist P, Roos BO. A CASSCF study of the potential curves for the X 1Σ+, A 1Π, and C 1Σ+ states of the AlH molecule The Journal of Chemical Physics. 86: 5032-5042. DOI: 10.1063/1.452679 |
0.403 |
|
| 1987 |
Matos JMO, Roos BO, Malmqvist P. A CASSCF‐CCI study of the valence and lower excited states of the benzene molecule The Journal of Chemical Physics. 86: 1458-1466. DOI: 10.1063/1.452235 |
0.415 |
|
| 1987 |
Olsen J, Malmqvist P, Roos BO, Lindh R, Widmark P. A non-linear approach to configuration interaction Chemical Physics Letters. 133: 91-101. DOI: 10.1016/0009-2614(87)87028-8 |
0.571 |
|
| 1987 |
Lindh R, Roos BO, Kraemer WP. A CAS SCF CI study of the hydrogen migration potential in protonated acetylene, C2H3+ Chemical Physics Letters. 139: 407-416. DOI: 10.1016/0009-2614(87)80582-1 |
0.466 |
|
| 1987 |
Roos BO, Szulkin M, Jaszuński M. Dynamic correlation for MCSCF wave functions: An effective potential method Theoretica Chimica Acta. 71: 375-384. DOI: 10.1007/Bf00527643 |
0.39 |
|
| 1986 |
Bauschlicher CW, Bagus PS, Nelin CJ, Roos BO. The nature of the bonding in XCO for X=Fe, Ni, and Cu The Journal of Chemical Physics. 85: 354-364. DOI: 10.1063/1.451610 |
0.351 |
|
| 1986 |
Lindh R, Roos BO, Jonsaell G, Ahlberg P. A MCSCF study of homoaromaticity and the role of ion pairing in the stabilization of carbanions Journal of the American Chemical Society. 108: 6554-6561. DOI: 10.1021/Ja00281A019 |
0.542 |
|
| 1985 |
Widmark PO, Roos BO, Siegbahn PEM. Singlet and triplet potential surfaces for the nickel-ethylene [Ni(C2H4)] complex. A CASSCF-CI study The Journal of Physical Chemistry. 89: 2180-2186. DOI: 10.1021/J100257A009 |
0.381 |
|
| 1985 |
Roos BO, Sadlej AJ. Polarized basis sets for accurate predictions of molecular electric properties. Electric moments of the LiH molecule Chemical Physics. 94: 43-53. DOI: 10.1016/0301-0104(85)85064-3 |
0.335 |
|
| 1984 |
Jaszuński M, Roos BO. Anab initiostudy of the non-linear optical properties of the He atom and the H2molecule Molecular Physics. 52: 1209-1224. DOI: 10.1080/00268978400101881 |
0.358 |
|
| 1983 |
Hotokka M, Roos B, Siegbahn P. CASSCF study of reaction of singlet molecular oxygen with ethylene. Reaction paths with C2v and Cs symmetries Journal of the American Chemical Society. 105: 5263-5269. DOI: 10.1021/Ja00354A014 |
0.432 |
|
| 1983 |
Bauschlicher CW, Komornicki A, Roos B. Nitrogen-nitrogen bond in dinitrogen tetroxide Journal of the American Chemical Society. 105: 745-748. DOI: 10.1021/Ja00342A013 |
0.359 |
|
| 1983 |
Larsson S, Roos BO, Siegbahn PI. AB initio SCF study of the electronic structure and spectrum of CuF2 Chemical Physics Letters. 96: 436-441. DOI: 10.1016/0009-2614(83)80727-1 |
0.444 |
|
| 1983 |
Walch SP, Bauschlicher CW, Roos BO, Nelin CJ. Theoretical evidence for multiple 3d bondig in the V2 and Cr2 molecules Chemical Physics Letters. 103: 175-179. DOI: 10.1016/0009-2614(83)80376-5 |
0.351 |
|
| 1983 |
HOTOKKA M, ROOS B, SIEGBAHN P. ChemInform Abstract: CASSCF STUDY OF REACTION OF SINGLET MOLECULAR OXYGEN WITH ETHYLENE. REACTION PATHS WITH C2V AND CS SYMMETRIES Chemischer Informationsdienst. 14. DOI: 10.1002/chin.198346116 |
0.36 |
|
| 1982 |
Blomberg MR, Siegbahn PE, Roos BO. A theoretical study of NiH Optical spectrum and potential curves Molecular Physics. 47: 127-143. DOI: 10.1080/00268978200100092 |
0.529 |
|
| 1982 |
Ågren H, Roos BO, Bagus PS, Gelius U, Malmquist P, Svensson S, Maripuu R, Siegbahn K. Multiple excitations and charge transfer in the ESCA N1s (NO2) spectrum of paranitroaniline. A theoretical and experimental study The Journal of Chemical Physics. 77: 3893-3901. DOI: 10.1063/1.444343 |
0.335 |
|
| 1982 |
Nelin C, Roos BO, Sadlej AJ, Siegbahn PEM. Complete active space (CAS) SCF and externally contracted multireference CI studies of atomic and molecular properties. Static dipole polarizabilities of F, F−, and Ne The Journal of Chemical Physics. 77: 3607-3614. DOI: 10.1063/1.444263 |
0.482 |
|
| 1982 |
Roos BO, Sadlej AJ. Complete active space (CAS) SCF study of the dipole polarizability function for the X 1Σ+ state of LiH The Journal of Chemical Physics. 76: 5444-5451. DOI: 10.1063/1.442892 |
0.397 |
|
| 1982 |
Kraemer WP, Roos BO, Siegbahn PE. MCSCF and multi-reference CI calculations of the potential energy surface for ground state H2O Chemical Physics. 69: 305-321. DOI: 10.1016/0301-0104(82)88070-1 |
0.455 |
|
| 1982 |
Roos BO, Linse P, Siegbahn PE, Blomberg MR. A simple method for the evaluation of the second-order-perturbation energy from external double-excitations with a CASSCF reference wavefunction Chemical Physics. 66: 197-207. DOI: 10.1016/0301-0104(82)88019-1 |
0.53 |
|
| 1981 |
Bagus PS, Roos BO. Bonding and backbonding in NiCO: A MCSCF study The Journal of Chemical Physics. 75: 5961-5962. DOI: 10.1063/1.442053 |
0.375 |
|
| 1981 |
Jönsson B, Roos BO, Taylor PR, Siegbahn PEM. MCSCF–CI calculations of the ground state potential curves of LiH, Li2, and F2 The Journal of Chemical Physics. 74: 4566-4575. DOI: 10.1063/1.441645 |
0.629 |
|
| 1981 |
Siegbahn PEM, Almlöf J, Heiberg A, Roos BO. The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule The Journal of Chemical Physics. 74: 2384-2396. DOI: 10.1063/1.441359 |
0.756 |
|
| 1981 |
Agren H, Bagus PS, Roos BO. Symmetry adapted versus symmetry broken wavefunctions: the 1s core level ions of O+2 Chemical Physics Letters. 82: 505-510. DOI: 10.1016/0009-2614(81)85429-2 |
0.303 |
|
| 1981 |
Bagus PS, Roos BO. On the ordering of the ionization energies in N2 Chemical Physics Letters. 82: 158-161. DOI: 10.1016/0009-2614(81)85128-7 |
0.351 |
|
| 1980 |
Siegbahn P, Heiberg A, Roos B, Levy B. A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method Physica Scripta. 21: 323-327. DOI: 10.1088/0031-8949/21/3-4/014 |
0.496 |
|
| 1980 |
Roos BO, Siegbahn PEM. A directCI method with a multiconfigurational reference state International Journal of Quantum Chemistry. 17: 485-500. DOI: 10.1002/Qua.560170310 |
0.533 |
|
| 1978 |
Almöf J, Roos B, Siegbahn P. An MC-SCF computation scheme for large scale calculations on polyatomic systems Computational Biology and Chemistry. 2: 89-94. DOI: 10.1016/0097-8485(78)87007-7 |
0.518 |
|
| 1977 |
Roos BO, Siegbahn PM. Methylene singlet-triplet separation. An ab initio configuration interaction study Journal of the American Chemical Society. 99: 7716-7718. DOI: 10.1021/Ja00465A057 |
0.501 |
|
| 1977 |
Niblaeus K, Roos BO, Siegbahn PE. UHF-CI studies of energy barriers for the abstraction and exchange reactions in the system H + CH4 Chemical Physics. 26: 59-68. DOI: 10.1016/0301-0104(77)87092-4 |
0.383 |
|
| 1976 |
Karlstrom G, Jonsson B, Roos B, Wennerstrom H. Correlation effects on barriers to proton transfer in intramolecular hydrogen bonds. The enol tautomer of malondialdehyde studied by ab initio SCF-CI calculations Journal of the American Chemical Society. 98: 6851-6854. DOI: 10.1021/Ja00438A015 |
0.336 |
|
| 1975 |
Karlstrom G, Wennerstrom H, Jonsson B, Forsen S, Almlof J, Roos B. Intramolecular hydrogen bond. Ab initio MO calculations on the enol tautomer of malondialdehyde Journal of the American Chemical Society. 97: 4188-4192. DOI: 10.1021/Ja00848A007 |
0.335 |
|
| 1975 |
Rohmer MM, Roos B. Ab initio MO-SCF study of ethylene episulfide, episulfoxide, and episulfone Journal of the American Chemical Society. 97: 2025-2030. DOI: 10.1021/Ja00841A006 |
0.354 |
|
| 1973 |
Pearson PK, Blackman GL, Schaefer HF, Roos B, Wahlgren U. HNC molecule in interstellar space. Some pertinent theoretical calculations The Astrophysical Journal. 184. DOI: 10.1086/181279 |
0.329 |
|
| 1972 |
Gelius U, Roos B, Siegbahn P. MO-SCF-LCAO studies of sulphur compounds Theoretica Chimica Acta. 27: 171-185. DOI: 10.1007/Bf01046363 |
0.465 |
|
| 1971 |
Blomquist J, Roos B, Sundbom M. Interpretation of the 57Fe Isomer Shift by Means of Atomic Hartree–Fock Calculations on a Number of Ionic States Journal of Chemical Physics. 55: 141-145. DOI: 10.1063/1.1675500 |
0.38 |
|
| 1971 |
Gelius U, Roos B, Siegbahn P. MO-SCF-LCAO studies of sulphur compounds Theoretica Chimica Acta. 23: 59-66. DOI: 10.1007/Bf00530200 |
0.403 |
|
| 1970 |
Roos B, Siegbahn P. Gaussian basis sets for the first and second row atoms Theoretica Chimica Acta. 17: 209-215. DOI: 10.1007/Bf00527179 |
0.402 |
|
| 1970 |
Roos B, Siegbahn P. Polarization functions for first and second row atoms in Gaussian type MO-SCF calculations Theoretica Chimica Acta. 17: 199-208. DOI: 10.1007/Bf00527178 |
0.449 |
|
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