AAAAAA
Results: 1-25/35
Authors:
DINNOCENZO JP
MERCHAN M
ROOS BO
SHAIK S
ZUILHOF H
Citation: Jp. Dinnocenzo et al., ELECTRONIC-SPECTRA OF PHENYLCYCLOPROPANE AND CUMENE CATION RADICALS -INTERPLAY OF EXPERIMENT AND THEORY, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(45), 1998, pp. 8979-8987
Authors:
GONZALEZLUQUE R
MERCHAN M
Citation: R. Gonzalezluque et M. Merchan, LOW-LYING SINGLET AND TRIPLET-STATES OF ALL-TRANS(10-S-CIS)-2,4,6,8,10-UNDECAPENTAEN-1-AL - A THEORETICAL DETERMINATION, Molecular physics, 94(1), 1998, pp. 189-198
Authors:
SERRANOANDRES L
MERCHAN M
RUBIO M
ROOS BO
Citation: L. Serranoandres et al., INTERPRETATION OF THE ELECTRONIC ABSORPTION-SPECTRUM OF FREE-BASE PORPHIN BY USING MULTICONFIGURATIONAL 2ND-ORDER PERTURBATION-THEORY, Chemical physics letters, 295(3), 1998, pp. 195-203
Authors:
MOLINA V
MERCHAN M
ROOS BO
Citation: V. Molina et al., THEORETICAL-STUDY OF THE ELECTRONIC-SPECTRUM OF TRANS-STILBENE, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(19), 1997, pp. 3478-3487
Authors:
BUTTS CP
EBERSON L
GONZALESLUQUE R
HARTSHORN CM
HARTSHORN MP
MERCHAN M
ROBINSON WT
ROOS BO
VALLANCE C
WOOD BR
Citation: Cp. Butts et al., PHOTOCHEMICAL NITRATION BY TETRANITROMETHANE .40. REGIOCHEMISTRY OF TRINITROMETHYL ATTACHMENT IN THE PHOTOLYSIS OF BENZOFURAN WITH TETRANITROMETHANE, Acta chemica Scandinavica, 51(10), 1997, pp. 984-999
Authors:
EBERSON L
GONZALEZLUQUE R
MERCHAN M
RADNER F
ROOS BO
SHAIK S
Citation: L. Eberson et al., RADICAL CATIONS OF NONALTERNANT SYSTEMS AS PROBES OF THE SHAIK-PROSS VB CONFIGURATION MIXING MODEL, Perkin transactions. 2, (3), 1997, pp. 463-472
Authors:
MERCHAN M
GONZALEZLUQUE R
Citation: M. Merchan et R. Gonzalezluque, AB-INITIO STUDY ON THE LOW-LYING EXCITED-STATES OF RETINAL, The Journal of chemical physics, 106(3), 1997, pp. 1112-1122
Authors:
GONZALEZLUQUE R
MERCHAN M
ROOS BO
Citation: R. Gonzalezluque et al., MULTICONFIGURATIONAL PERTURBATION-THEORY (CASPT2) APPLIED TO THE STUDY OF THE LOW-LYING SINGLET AND TRIPLET EXCITED-STATES OF CYCLOPROPENE, Zeitschrift fur Physik. D, Atoms, molecules and clusters, 36(3-4), 1996, pp. 311-316
Authors:
ROOS BO
ANDERSSON K
FULSCHER MP
SERRANOANDRES L
PIERLOOT K
MERCHAN M
MOLINA V
Citation: Bo. Roos et al., APPLICATIONS OF LEVEL SHIFT CORRECTED PERTURBATION-THEORY IN ELECTRONIC SPECTROSCOPY, Journal of molecular structure. Theochem, 388, 1996, pp. 257-276
Authors:
MERCHAN M
GONZALEZLUQUE R
ROOS BO
Citation: M. Merchan et al., A THEORETICAL DETERMINATION OF THE ELECTRONIC-SPECTRUM OF METHYLENECYCLOPROPENE, Theoretica Chimica Acta, 94(3), 1996, pp. 143-154
Authors:
SERRANOANDRES L
FULSCHER MP
ROOS BO
MERCHAN M
Citation: L. Serranoandres et al., THEORETICAL-STUDY OF THE ELECTRONIC-SPECTRUM OF IMIDAZOLE, Journal of physical chemistry, 100(16), 1996, pp. 6484-6491
Authors:
MERCHAN M
ROOS BO
MCDIARMID R
XING X
Citation: M. Merchan et al., A COMBINED THEORETICAL AND EXPERIMENTAL-DETERMINATION OF THE ELECTRONIC-SPECTRUM OF ACETONE, The Journal of chemical physics, 104(5), 1996, pp. 1791-1804
Authors:
MERCHAN M
POUAMERIGO R
ROOS BO
Citation: M. Merchan et al., A THEORETICAL-STUDY OF THE DISSOCIATION-ENERGY OF NI-2(+) A CASE OF BROKEN SYMMETRY, Chemical physics letters, 252(5-6), 1996, pp. 405-414
Authors:
RUBIO M
MERCHAN M
ORTI E
ROOS BO
Citation: M. Rubio et al., A THEORETICAL-STUDY OF THE ELECTRONIC-SPECTRUM OF TERTHIOPHENE, Chemical physics letters, 248(5-6), 1996, pp. 321-328
Authors:
LUNA A
MERCHAN M
ROOS BO
Citation: A. Luna et al., A THEORETICAL-ANALYSIS OF THE LOWEST EXCITED-STATES IN HNO NOH AND HPO/POH/, Chemical physics, 196(3), 1995, pp. 437-445
Authors:
MERCHAN M
ROOS BO
Citation: M. Merchan et Bo. Roos, A THEORETICAL DETERMINATION OF THE ELECTRONIC-SPECTRUM OF FORMALDEHYDE, Theoretica Chimica Acta, 92(4), 1995, pp. 227-239
Authors:
POUAMERIGO R
MERCHAN M
NEBOTGIL I
WIDMARK PO
ROOS BO
Citation: R. Pouamerigo et al., DENSITY-MATRIX AVERAGED ATOMIC NATURAL ORBITAL (ANO) BASIS-SETS FOR CORRELATED MOLECULAR WAVE-FUNCTIONS .3. FIRST ROW TRANSITION-METAL ATOMS, Theoretica Chimica Acta, 92(3), 1995, pp. 149-181
Authors:
RUBIO M
MERCHAN M
ORTI E
Citation: M. Rubio et al., THE INTERNAL ROTATIONAL BARRIER OF BIPHENYL STUDIED WITH MULTICONFIGURATIONAL 2ND-ORDER PERTURBATION-THEORY (CASPT2), Theoretica Chimica Acta, 91(1-2), 1995, pp. 17-29
Authors:
RUBIO M
MERCHAN M
ORTI E
ROOS BO
Citation: M. Rubio et al., THEORETICAL-STUDY OF THE ELECTRONIC-SPECTRA OF THE BIPHENYL CATION AND ANION, Journal of physical chemistry, 99(41), 1995, pp. 14980-14987
Authors:
RUBIO M
MERCHAN M
ORTI E
ROOS BO
Citation: M. Rubio et al., A THEORETICAL-STUDY OF THE ELECTRONIC-SPECTRUM OF BITHIOPHENE, The Journal of chemical physics, 102(9), 1995, pp. 3580-3586
Authors:
RUBIO M
MERCHAN M
ORTI E
ROOS BO
Citation: M. Rubio et al., A THEORETICAL-STUDY OF THE ELECTRONIC-SPECTRUM OF BIPHENYL, Chemical physics letters, 234(4-6), 1995, pp. 373-381
Authors:
SERRANOANDRES L
MERCHAN M
ROOS BO
LINDH R
Citation: L. Serranoandres et al., THEORETICAL-STUDY OF THE INTERNAL CHARGE-TRANSFER IN AMINOBENZONITRILES, Journal of the American Chemical Society, 117(11), 1995, pp. 3189-3204
Authors:
RUBIO M
MERCHAN M
ORTI E
ROOS BO
Citation: M. Rubio et al., A THEORETICAL-STUDY OF THE ELECTRONIC-SPECTRUM OF NAPHTHALENE, Chemical physics, 179(3), 1994, pp. 395-409
Authors:
GONZALEZLUQUE R
MERCHAN M
ROOS BO
Citation: R. Gonzalezluque et al., A THEORETICAL DETERMINATION OF THE DISSOCIATION-ENERGY OF THE NITRIC-OXIDE DIMER, Theoretica Chimica Acta, 88(6), 1994, pp. 425-435
Authors:
SERRANOANDRES L
ROOS BO
MERCHAN M
Citation: L. Serranoandres et al., THEORETICAL-STUDY OF THE ELECTRONIC-SPECTRA OF CIS-1,3,5-HEXATRIENE AND CIS-1,3-BUTADIENE, Theoretica Chimica Acta, 87(4-5), 1994, pp. 387-402