Record 1 of 33

Author(s): Hindlyarti, L; Frandsen, F; Livbjerg, H; Glarborg, P

Title: Influence of potassium chloride on moist CO oxidation under reducing conditions: Experimental and kinetic modeling study

Source: FUEL, 85 (7-8): 978-988 MAY 2006


Record 2 of 33

Author(s): Lee, EPF; Wright, TG

Title: Ground electronic states of RbO2+, CsO2+ and FrO2: The ionization energies of RbO2 and CsO2

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 109 (14): 3257-3261 APR 14 2005


Record 3 of 33

Author(s): Glarborg, P; Marshall, P

Title: Mechanism and modeling of the formation of gaseous alkali sulfates

Source: COMBUSTION AND FLAME, 141 (1-2): 22-39 APR 2005


Record 4 of 33

Author(s): Lee, EPF; Wright, TG

Title: Structures and vibrational frequencies of NaO3 and NaO3+: The ionization energy of NaO3

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 108 (21): 4792-4798 MAY 27 2004


Record 5 of 33

Author(s): Sun, LX; Bu, YX; Yan, SH

Title: Structures and bonding character of cyclic AsO2 and AsS2 systems in the doublet state

Source: CHEMICAL PHYSICS LETTERS, 387 (1-3): 160-164 MAR 21 2004


Record 6 of 33

Author(s): Lee, EPF; Wright, TG

Title: The ionization energy of KO2 ((X)over-tilde(2)A(2)) and dissociation energies of KO2 and KO2+

Source: CHEMICAL PHYSICS LETTERS, 363 (1-2): 139-144 SEP 2 2002


Record 7 of 33

Author(s): Bu, YX

Title: The bonding character of AlSO isomers in quartet excited states: Ab initio and density functional theory studies

Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 87 (4): 181-191 APR 5 2002


Record 8 of 33

Author(s): Braida, B; Lauvergnat, D; Hiberty, PC

Title: Symmetry-breaking and near-symmetry-breaking in three-electron-bonded radical cations

Source: JOURNAL OF CHEMICAL PHYSICS, 115 (1): 90-102 JUL 1 2001


Record 9 of 33

Author(s): Bu, YX

Title: Theoretical prediction of the state-state correlation among doublet state AlSO isomers

Source: CHEMICAL PHYSICS LETTERS, 338 (2-3): 142-150 APR 20 2001


Record 10 of 33

Author(s): Bu, YX; Chan, DZ; Song, XY

Title: The bonding character of the cyclic AlO2 and AIS(2) systems: comparison investigation at DFT and the electron correlation levels

Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 541: 89-99 MAY 31 2001


Record 11 of 33

Author(s): Bu, YX; Chan, DZ; Song, XY

Title: Theoretical investigation of the cyclic GaO2 and GaS2 molecules at DFT and correlated wave function levels

Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 81 (3): 222-231 JAN 20 2001


Record 12 of 33

Author(s): Bu, YX; Song, XY

Title: Structural analysis of the cyclic AlO2 and AlS2 systems in doublet and quartet states at density functional theory and the electron correlation levels

Source: JOURNAL OF CHEMICAL PHYSICS, 113 (10): 4216-4229 SEP 8 2000


Record 13 of 33

Author(s): Bu, YX

Title: The bonding character of the cyclic AlSO and GaSO species: ab initio investigations at density functional theory and the electron correlation levels

Source: CHEMICAL PHYSICS LETTERS, 322 (6): 503-512 JUN 2 2000


Record 14 of 33

Author(s): Bu, YX; Song, XY; Liu, CB

Title: Theoretical prediction of the structures and properties of cyclic AlS2 and GaS2 systems at density functional theory and all-electron correlation levels

Source: CHEMICAL PHYSICS LETTERS, 319 (5-6): 725-732 MAR 24 2000


Record 15 of 33

Author(s): Bruna, PJ; Grein, F

Title: Theoretical study of the vertical electronic spectra of O-2(-) and the superoxides LiO2 and NaO2

Source: MOLECULAR PHYSICS, 97 (3): 321-328 AUG 10 1999


Record 16 of 33

Author(s): Bruna, PJ; Grein, F

Title: Electron-spin magnetic moments (g factors) of the oxides LiO, NaO, and the superoxides LiO2, NaO2. An ab initio study

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 103 (17): 3294-3301 APR 29 1999


Record 17 of 33

Author(s): Lee, EPF; Soldan, P; Wright, TG

Title: The heat of formation of NaO2+(X-3 Sigma(-)) and NaO2((X)over-tilde(2)A(2))

Source: CHEMICAL PHYSICS LETTERS, 301 (3-4): 317-324 FEB 26 1999


Record 18 of 33

Author(s): Elliott, SD; Ahlrichs, R

Title: An ab initio study of the monoxides and dioxides of sodium

Source: JOURNAL OF CHEMICAL PHYSICS, 109 (11): 4267-4280 SEP 15 1998


Record 19 of 33

Author(s): Archibong, EF; St-Amant, A

Title: The cyclic MO2 (M = Al, Ga) systems: CCSD(T) and DFT studies of their structures, harmonic vibrational frequencies, and dissociation energies

Source: CHEMICAL PHYSICS LETTERS, 284 (5-6): 331-338 MAR 6 1998


Record 20 of 33

Author(s): Archibong, EF; Leszczynski, J; Sullivan, R

Title: Cyclic-AlO2 revisited

Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 425 (1-2): 123-128 FEB 19 1998


Record 21 of 33

Author(s): Lee, EPF; Wright, TG

Title: A studs of the X(2)A(2) state of KO2 using ab initio and density functional theory: The equilibrium geometry and vibrational frequencies

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 102 (6): 1036-1040 FEB 5 1998


Record 22 of 33

Author(s): Crawford, TD; Stanton, JF; Allen, WD; Schaefer, HF

Title: Hartree-Fock orbital instability envelopes in highly correlated single-reference wave functions

Source: JOURNAL OF CHEMICAL PHYSICS, 107 (24): 10626-10632 DEC 22 1997


Record 23 of 33

Author(s): Xie, YM; Allen, WD; Yamaguchi, Y; Schaefer, HF

Title: Is the oxywater radical cation more stable than neutral oxywater?

Source: JOURNAL OF CHEMICAL PHYSICS, 104 (19): 7615-7623 MAY 15 1996


Record 24 of 33

Author(s): Tsai, HH; Hamilton, TP; Tsai, JHM; Harrison, JG; Beckman, JS

Title: Comparison of ab initio and density functional theory for alkali peroxynitrite: A highly correlated system with Hartree-Fock instability

Source: JOURNAL OF PHYSICAL CHEMISTRY, 100 (17): 6942-6949 APR 25 1996


Record 25 of 33

Author(s): LO, WJ; LEE, YP; TSAI, JHM; TSAI, HH; HAMILTON, TP; HARRISON, JG; BECKMAN, JS

Title: INFRARED-ABSORPTION OF CIS-ALKALI-METAL AND TRANS-ALKALI-METAL PEROXYNITRITES (MOONO, M=LI, NA, AND K) IN SOLID ARGON

Source: JOURNAL OF CHEMICAL PHYSICS, 103 (10): 4026-4034 SEP 8 1995


Record 26 of 33

Author(s): VINCKIER, C; REMEYSEN, J

Title: A KINETIC-STUDY OF THE ASSOCIATION REACTION CA(S-1)+O-2+HE-]CAO2+HE IN THE TEMPERATURE-RANGE FROM 303-K TO 986-K

Source: JOURNAL OF PHYSICAL CHEMISTRY, 98 (41): 10535-10538 OCT 13 1994


Record 27 of 33

Author(s): PARTRIDGE, H; BAUSCHLICHER, CW; LANGHOFF, SR

Title: AB-INITIO ELECTRONIC-STRUCTURE STUDIES IN MOLECULAR-SPECTROSCOPY AND CHEMICAL THERMODYNAMICS

Source: COMPUTER PHYSICS COMMUNICATIONS, 78 (3): 223-237 JAN 1994


Record 28 of 33

Author(s): SCHOFIELD, K

Title: THE POSSIBLE RESURRECTION OF THE CHAPMAN MECHANISM FOR ATMOSPHERIC SODIUM CHEMILUMINESCENCE AND RUMINATIONS ON NAO REACTION DYNAMICS

Source: INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 25 (9): 719-743 SEP 1993


Record 29 of 33

Author(s): FUTERKO, PM; FONTIJN, A

Title: ACTIVATION BARRIERS FOR SERIES OF EXOTHERMIC HOMOLOGOUS REACTIONS .3. REACTIONS OF S2 METAL ATOMS WITH N2O AND O2

Source: JOURNAL OF CHEMICAL PHYSICS, 98 (9): 7004-7011 MAY 1 1993


Record 30 of 33

Author(s): HILDENBRAND, DL; LAU, KH

Title: MASS-SPECTRUM AND SUBLIMATION PRESSURE OF SODIUM-OXIDE VAPOR - STABILITY OF THE SUPEROXIDE MOLECULE NAO2

Source: JOURNAL OF CHEMICAL PHYSICS, 98 (5): 4076-4081 MAR 1 1993


Record 31 of 33

Author(s): WRIGHT, TG; ELLIS, AM; DYKE, JM

Title: A STUDY OF THE PRODUCTS OF THE GAS-PHASE REACTIONS M+N2O AND M+O3, WHERE M=NA OR K, WITH ULTRAVIOLET PHOTOELECTRON-SPECTROSCOPY

Source: JOURNAL OF CHEMICAL PHYSICS, 98 (4): 2891-2907 FEB 15 1993


Record 32 of 33

Author(s): BAUSCHLICHER, CW; SODUPE, M; PARTRIDGE, H; LANGHOFF, SR

Title: THEORETICAL-STUDY OF THE (2)A(2)-(2)B(2) SEPARATION OF THE ALKALI SUPEROXIDES

Source: CHEMICAL PHYSICS LETTERS, 197 (3): 213-216 SEP 11 1992


Record 33 of 33

Author(s): PARTRIDGE, H; BAUSCHLICHER, CW; SODUPE, M; LANGHOFF, SR

Title: THEORETICAL DETERMINATION OF THE ALKALI-METAL SUPEROXIDE BOND-ENERGIES

Source: CHEMICAL PHYSICS LETTERS, 195 (2-3): 200-206 JUL 17 1992