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Results: 1-25 |
Results: 25
A theoretical study of the copper-cysteine bond in blue copper proteins
Authors: Ryde, U Olsson, MHM Roos, BO Borin, AC
Citation: U. Ryde et al., A theoretical study of the copper-cysteine bond in blue copper proteins, THEOR CH AC, 105(6), 2001, pp. 452-462
On the electronic structure of the UO2 molecule
Authors: Gagliardi, L Roos, BO Malmqvist, PA Dyke, JM
Citation: L. Gagliardi et al., On the electronic structure of the UO2 molecule, J PHYS CH A, 105(46), 2001, pp. 10602-10606
A theoretical study of the nitrogen clusters formed from the ions N-3(-), N-5(+), and N-5(-)
Authors: Gagliardi, L Orlandi, G Evangelisti, S Roos, BO
Citation: L. Gagliardi et al., A theoretical study of the nitrogen clusters formed from the ions N-3(-), N-5(+), and N-5(-), J CHEM PHYS, 114(24), 2001, pp. 10733-10737
Theoretical study of the structure of tricarbonatodioxouranate
Authors: Gagliardi, L Grenthe, I Roos, BO
Citation: L. Gagliardi et al., Theoretical study of the structure of tricarbonatodioxouranate, INORG CHEM, 40(13), 2001, pp. 2976-2978
Ground state structure of CuO2: a CASPT2 study
Authors: Hasegawa, JY Pierloot, K Roos, BO
Citation: Jy. Hasegawa et al., Ground state structure of CuO2: a CASPT2 study, CHEM P LETT, 335(5-6), 2001, pp. 503-509
On the low-lying singlet excited states of styrene: a theoretical contribution
Authors: Molina, V Merchan, M Roos, BO Malmqvist, PA
Citation: V. Molina et al., On the low-lying singlet excited states of styrene: a theoretical contribution, PHYS CHEM P, 2(10), 2000, pp. 2211-2217
Theoretical studies of isomers of C3H2 using a multiconfigurational approach
Authors: Rubio, M Stalring, J Bernhardsson, A Lindh, R Roos, BO
Citation: M. Rubio et al., Theoretical studies of isomers of C3H2 using a multiconfigurational approach, THEOR CH AC, 105(1), 2000, pp. 15-30
Perspective on "Quantum theory of many-particle systems I, II, and III" -Lowdin P-O (1955) Phys Rev 97 : 1474-1520
Authors: Roos, BO
Citation: Bo. Roos, Perspective on "Quantum theory of many-particle systems I, II, and III" -Lowdin P-O (1955) Phys Rev 97 : 1474-1520, THEOR CH AC, 103(3-4), 2000, pp. 228-230
On the role of strain in blue copper proteins
Authors: Ryde, U Olsson, MHM Roos, BO De Kerpel, JOA Pierloot, K
Citation: U. Ryde et al., On the role of strain in blue copper proteins, J BIOL I CH, 5(5), 2000, pp. 565-574
A theoretical study of the B-1(2u) and B-1(1u) vibronic bands in benzene
Authors: Bernhardsson, A Forsberg, N Malmqvist, PA Roos, BO Serrano-Andres, L
Citation: A. Bernhardsson et al., A theoretical study of the B-1(2u) and B-1(1u) vibronic bands in benzene, J CHEM PHYS, 112(6), 2000, pp. 2798-2809
Dissociation reaction of N-8 azapentalene to 4N(2): A theoretical study
Authors: Gagliardi, L Evangelisti, S Bernhardsson, A Lindh, R Roos, BO
Citation: L. Gagliardi et al., Dissociation reaction of N-8 azapentalene to 4N(2): A theoretical study, INT J QUANT, 77(1), 2000, pp. 311-315
Uranium triatomic compounds XUY (X,Y = C,N,O): a combined multiconfigurational second-order perturbation and density functional study
Authors: Gagliardi, LA Roos, BO
Citation: La. Gagliardi et Bo. Roos, Uranium triatomic compounds XUY (X,Y = C,N,O): a combined multiconfigurational second-order perturbation and density functional study, CHEM P LETT, 331(2-4), 2000, pp. 229-234
On the dissociation of N-6 into 3 N-2 molecules
Authors: Gagliardi, L Evangelisti, S Barone, V Roos, BO
Citation: L. Gagliardi et al., On the dissociation of N-6 into 3 N-2 molecules, CHEM P LETT, 320(5-6), 2000, pp. 518-522
A theoretical study of the electronic spectrum of cis-stilbene
Authors: Molina, V Merchan, M Roos, BO
Citation: V. Molina et al., A theoretical study of the electronic spectrum of cis-stilbene, SPECT ACT A, 55(3), 1999, pp. 433-446
A further study of the products of scandium and dioxygen reactions
Authors: Bauschlicher, CW Zhou, MF Andrews, L Johnson, JRT Panas, I Snis, A Roos, BO
Citation: Cw. Bauschlicher et al., A further study of the products of scandium and dioxygen reactions, J PHYS CH A, 103(28), 1999, pp. 5463-5467
Electronic spectra of 1,4-cyclohexadiene and 1,3-cyclohexadiene: A combined experimental and theoretical investigation
Authors: Merchan, M Serrano-Andres, L Slater, LS Roos, BO McDiarmid, R Xing, Y
Citation: M. Merchan et al., Electronic spectra of 1,4-cyclohexadiene and 1,3-cyclohexadiene: A combined experimental and theoretical investigation, J PHYS CH A, 103(28), 1999, pp. 5468-5476
A theoretical study of the electronic spectra of N-9 and N-7 purine tautomers
Authors: Borin, AC Serrano-Andres, L Fulscher, MP Roos, BO
Citation: Ac. Borin et al., A theoretical study of the electronic spectra of N-9 and N-7 purine tautomers, J PHYS CH A, 103(12), 1999, pp. 1838-1845
Theoretical spectroscopy of organic systems
Authors: Merchan, M Serrano-Andres, L Gonzalez-Luque, R Roos, BO Rubio, M
Citation: M. Merchan et al., Theoretical spectroscopy of organic systems, THEOCHEM, 463(1-2), 1999, pp. 201-210
Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?
Authors: Tozer, DJ Amos, RD Handy, NC Roos, BO Serrano-Andres, L
Citation: Dj. Tozer et al., Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?, MOLEC PHYS, 97(7), 1999, pp. 859-868
A theoretical study of the electronic spectrum of s-tetrazine
Authors: Rubio, M Roos, BO
Citation: M. Rubio et Bo. Roos, A theoretical study of the electronic spectrum of s-tetrazine, MOLEC PHYS, 96(4), 1999, pp. 603-615
Theoretical study of the electronic spectrum of magnesium-porphyrin
Authors: Rubio, M Roos, BO Serrano-Andres, L Merchan, M
Citation: M. Rubio et al., Theoretical study of the electronic spectrum of magnesium-porphyrin, J CHEM PHYS, 110(15), 1999, pp. 7202-7209
Spectroscopy, resolution, and ab initio calculation of vibronic fine structure in the optical absorption of Rh(III) doped in NaCl
Authors: Ribbing, C Gilliams, B Ceulemans, A Pierloot, K Vandenbroucke, D Roos, BO
Citation: C. Ribbing et al., Spectroscopy, resolution, and ab initio calculation of vibronic fine structure in the optical absorption of Rh(III) doped in NaCl, J CHEM PHYS, 110(14), 1999, pp. 6849-6857
Theoretical studies of electronically excited states of molecular systems using multiconfigurational perturbation theory
Authors: Roos, BO
Citation: Bo. Roos, Theoretical studies of electronically excited states of molecular systems using multiconfigurational perturbation theory, ACC CHEM RE, 32(2), 1999, pp. 137-144
Quantum chemical calculations of the reorganization energy of blue-copper proteins
Authors: Olsson, MHM Ryde, U Roos, BO
Citation: Mhm. Olsson et al., Quantum chemical calculations of the reorganization energy of blue-copper proteins, PROTEIN SCI, 7(12), 1998, pp. 2659-2668
Relation between the structure and spectroscopic properties of blue copperproteins
Authors: Pierloot, K De Kerpel, JOA Ryde, U Olsson, MHM Roos, BO
Citation: K. Pierloot et al., Relation between the structure and spectroscopic properties of blue copperproteins, J AM CHEM S, 120(50), 1998, pp. 13156-13166
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